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Computer Chemistry Center

Publications

 

Books

A Handbook of Computational Chemistry – Wiley-Interscience, New York 1985. Japanese Version: 1988, Russian Version: 1990.

The Chemist’s Electronic Book of Orbitals T. Clark, R. Koch, Springer, Berlin 1999.

Libro electrónico de orbitales para el químico, T. Clark, R. Koch, Springer Iberica, 2000.

Books as Editor

Highlights in Computational Chemistry II , Springer Verlag, Heidelberg, 2006.

Molecular Modeling Annual 2002 (Hardcopy Edition of J. Mol. Model., Volume8) , Springer Verlag, Heidelberg, 2003.

Molecular Modeling Annual 2001 (Hardcopy Edition of J. Mol. Model., Volume7) , Springer Verlag, Heidelberg, 2002.

Molecular Modeling Annual 2000 (Hardcopy Edition of J. Mol. Model., Volume6) , Springer Verlag, Heidelberg, 2001.

Highlights in Computational Chemistry, Springer Verlag, Heidelberg, 2001.

Molecular Modeling Annual 1999 (Hardcopy Edition of J. Mol. Model., Volume5) , Springer Verlag, Heidelberg, 2000.

Molecular Modeling Annual 1998 (Hardcopy Edition of J. Mol. Model., Volume4) , Springer Verlag, Heidelberg, 1999.

Molecular Modeling Annual1997 (Hardcopy Edition of J. Mol. Model., Volume 3) , Springer Verlag, Heidelberg, 1998.

Molecular Modeling Annual1996 (Hardcopy Edition of J. Mol. Model., Volume 2) , Springer Verlag, Heidelberg, 1997.

Molecular Modeling Annual 1995 (Hardcopy Edition of J. Mol. Model., Volume1) , Springer Verlag, Heidelberg, 1996.

Drug Design Strategies: Computational Techniques and Applications (with Lee Banting) , Royal Society of Chemistry, Cambridge, 2012 (ISBN: 978-1-84973-167-6).

Publications

2017:

422. Odd-Electron Bonds, T. Clark, , ChemPhysChem, 2017, 18, Accepted (DOI: 10.1002/cphc.201700417R1).

421. G-Protein coupled receptors: answers from simulations, T. Clark, , Beilstein J. Org. Chem., 2017, 13 Accepted.

420. How different are G-protein-stabilized agonist-GPCR complexes from their nanobody-stabilized equivalents?, N. Saleh, P. Ibrahim and T. Clark, , Angew. Chemie Int. Ed., 2017, 56, Accepted (DOI: 10.1002/anie.201702468R1).

419. An efficient Metadynamics-based Protocol to Model the Binding Affinity and the Transition State Ensemble of GPCR-Ligands, N. Saleh, P. Ibrahim, G. Saladino, F. L. Gervasio and T. Clark, J. Chem. Inf. Model., 2017, 57, Just Accepted Manuscript (DOI: 10.1021/acs.jcim.6b00772).

418. Transition metal- and catalyst-free radical arylation of anilines and pyrroles via aryldiazotates, J. Hofmann, E. Gans, T. Clark and M. Heinrich, Chem. Eur. J., 2017, 23, Accepted Article (DOI: 10.1002/chem.201701429).

417. Choosing the right nanoparticle size – designing novel ZnO electrode architectures for efficient Dye-Sensitized Solar Cells, M. Pfau, A. Kunzmann, D. Segets, W. Peukert, G. G. Wallace, D. L. Officer, T. Clark, R. Costa and D. M. Guldi, J. Mater. Chem. A, 2017, 5, 7516-7522 (DOI: 10.1039/C6TA11012F).

416. Investigating allosteric effects on the functional dynamics of β2-adrenergic ternary complexes with enhanced-sampling simulations, N, Saleh, G. Saladino, F. L. Gervasio and T. Clark, Chem. Sci., 2017, 8, 4019-4026 (DOI: 10.1039/C6SC04647A)

415. Porphyrin Donor and Tunable Push-Pull Acceptor Conjugates – Experimental Investigation of Marcus Theory, T. Reekie, M. Sekita, L. Urner, S. Bauroth, L. Ruhlamann, J.-P. Gisselbrecht, C. Boudon, N. Trapp, T. Clark, F. Diederich and D. M. Guldi, Chem. Eur J., 2017, 23, Early View (DOI: 10.1002/chem.201700043).

414. Unified Model for Singlet Fission within a Non-conjugated Covalent Pentacene Dimer, B. Basel, J. Zirzlmeier, . Hetzer, B. Phelan, M. Krzyaniak, R. Reddy, P. Coto, N. Horwitz, R. Young, F. White, F. Hampel, T. Clark, M. Thoss, R. R. Tykwinski, M. Wasielewski and D. M. Guldi, Nature Commun., 2017, 8, 15171 (DOI: 10.1038/ncomms15171).

413. Halogen Bonds and σ-Holes, T. Clark, Faraday Disc. “Halogen Bonding in Supramolecular and Solid State Chemistry”, 2017, Accepted Introductory Lecture.

412. In silico 3D Compound Databases and Virtual Screening – valuable Tools in Food Chemistry?, T. Sommer, H. Hübner, A. El Kerdawy, M. Pischetsrieder, P. Gmeiner and T. Clark, Sci. Rep., 2017, 7, 44201 (DOI:10.1038/srep44201).

411. Trifluoromethyl: an amphiphilic noncovalent bonding partner, C. Esterhuysen, A. Heßelmann and T. Clark, ChemPhysChem, 2017, 18, 772–784 (DOI:10.1002/cphc.201700027).

410. Directional Charge Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films, D. Medina, M. Petrus, A. Jumabekov, J. T. Margraf, S. Weinberger, J. Rotter, T. Clark and T. Bein, ACS Nano, 2017, 11, 2706-2713 (DOI: 10.1021/acsnano.6b07692).

409. Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution, E. Haensele, N. Mele, M. Miljak, C. Read, D. C. Whitley, L. Banting, C. Delepee, J. Sopková-de Oliveira Santos, A. Lepailleur, R. Bureau, J. W. Essex and T. Clark, J. Chem. Inf. Model., 2017, 57, 298-310 (DOI: 10.1021/acs.jcim.6b00706).

408. An Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory, D. I. Sharapa, J. T. Margraf, A: Hesselmann and T. Clark, J. Chem. Theor. Comput., 2017, 13, 274-285 (DOI: 10.1021/acs.jctc.6b00869).

2016:

407. Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes, F. Hitzenberger, . O. Dral, U. Meinhardt, T. Clark, W. Thiel, M. Kivala and T. Drewello, ChemPlusChem, 2016, 81, 1-9 (DOI: 10.1002/cplu.201600416).

406. Synchronized offset stacking – a concept for growing large-domain and highly crystalline 2D covalent organic frameworks, F. Auras, L. Ascherl, A. Hakimioun, J. T. Margraf, F. Hanusch, S. Reuter, D. Bessinger, M. Döblinger, C. Hettstedt, K. Karaghiosoff, S. Herbert, P. Knochel, T. Clark and T. Bein, J. Am. Chem. Soc., 2016, 138, 16703-16710 (DOI: 10.1021/jacs.6b09787).

405. Strongly Directing Substituents in the Radical Arylation of Substituted Benzenes, J. Hofmann, T. Clark, and M. R. Heinrich, J. Org. Chem., 2016, 81, 9785-9791 (DOI: 10.1021/acs.joc.6b01840).

404. Identification of two distinct sites for antagonist and biased agonist binding to the human chemokine receptor CXCR3, L. Milanos, N. Saleh, R. C. Kling, J. Kaindl, N. Tschammer and T. Clark, Angew. Chemie, 2016, 128, 15503-15507 (DOI: 10.1002/ange.201607831), Angew. Chemie Int. Ed., 2016, 55, 15277-15281 (DOI: 10.1002/anie.201607831).

403. Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin, E. Haensele, N. Saleh, C. M. Read, L. Banting, D. C. Whitley and T. Clark, J. Chem. Inf. Model., 2016, 56, 1798-1807 (DOI: 10.1021/acs.jcim.6b00344).

402. DNA-Dye-Conjugates: Conformations and Spectra of Fluorescence Probes, F. R. Beierlein, M. Paradas Palomo, D. I. Sharapa, O. Zozulia, A. Mokhir and T. Clark, PLoS ONE, 2016, 11, e0160229 (DOI:10.1371/journal.pone.0160229).

401. Structure-guided development of heterodimer-selective GPCR ligands, H. Hübner, T. Schellhorn, M. Gienger, C. Schaab, J. Kaindl, L. Leeb, T. Clark, D. Möller, P. Gmeiner, Nature Communications, 2016, 7, 12298 (DOI: 10.1038/ncomms12298).

400. Spontaneous butenolide ring formation of pregnane-21-O-malonyl hemiesters under mild reaction conditions is facilitated by the 14β-hydroxy group present in all natural cardenolides, R. Maia de Padua, M. Hennemann, P. Schebitz, R, Waibel, S. Löber, P. Gmeiner, T. Clark and W. Kreis, Tetrahedron, 2016, 72, 4556-4563 (DOI: 10.1016/j.tet.2016.06.024).

399. A Three-Site Mechanism for Agonist/Antagonist Action on the Vasopressin Receptors, N. Saleh, E. Haensele, L. Banting, J. Sopkova-de Oliveira Santos, D. C. Whitley, G. Saldino, F. L. Gervasio, R. Bureau and T. Clark, Angew. Chemie, 2016, 128, 8140-8144 (DOI: 10.1002/anie.201602729); Angew. Chemie Int. Ed., 2016, 128, 8008–8012 (DOI: 10.1002/anie.201602729).

398. Using Carbon Nanodots as Inexpensive and Environmentally Friendly Sensitizers in Mesoscopic Solar Cells, J. T. Margraf, F. Lodermeyer, V. Strauss, P. Haines, J. Walter, W. Peukert, R. D. Costa, T. Clark, and D. M. Guldi, Nanoscale Horizons, 2016, 1, 220-226 (DOI: 10.1039/C6NH00010J).

397. From Benzodithiophene to Diethoxy-Benzodithiophene Covalent Organic Frameworks – Structural Investigations, M. S. Lohse, J. M. Rotter, J. T. Margraf, V. Werner, S. Herbert, S. Wuttke, P. Knochel, T. Clark, T. Bein and D. D. Medina, Cryst. Eng. Comm., 2016, 18, 4295-4302 (DOI: 10.1039/C6CE00193A)

396. 20D-dynamic representation of protein sequences, A. Czerniecka, D. Bielinska-Waz, P. Waz and T. Clark, Genomics, 2016, 107, 16-23 (DOI: 10.1016/j.ygeno.2015.12.003)

395. Comparative MD Simulations Indicate a Dual Role for Arg1323.50 in Dopamine-Dependent D2R Activation, R. C. Kling, T. Clark and P. Gmeiner, PLoS ONE, 2016, 11, e0146612 (DOI: 10.1371/journal.pone.0146612)

394. Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks, L. Ascherl, T. Sick, J. T. Margraf, S. H. Lapidus, M. Calik, C. Hettstedt, K. Karaghiosoff, M. Döblinger, T. Clark, K. W. Chapman, F. Auras and T. Bein, Nature Chemistry, 2016, 8, 310-316 (DOI: 10.1038/NCHEM.2444)

2015:

393. Simulating charge transport in flexible systems, T. Clark, Perspectives in Science , 2015, 6, 58-65 (DOI: 10.1016/j.pisc.2015.06.003)

392. Sigma-Hole Bonding: A Physical Interpretation, P. Politzer, J. S. Murray and T. Clark, in Halogen Bonding I: Impact on Materials Chemistry and Life Sciences (P. Metrangolo and G. Resnati, Eds), Topics in Current Chemistry, 2015, 358, 19-42 (DOI: 10.1007/128_2014_568)

391. A carbon–carbon hybrid – immobilizing carbon nanodots and carbon nanotubes, V. Strauss, J. T. Margraf, T. Clark and D. M. Guldi, Chemical Science, 2015, 6, 6878-6885 (DOI: 10.1039/c5sc02728d)

390. In Silico Adoption of an Orphan Nuclear Receptor NR4A1, H. Lanig, F. Reisen, D. Whitley, G. Schneider, L. Banting and T. Clark, PLoS ONE, 2015, 10, e0135246 (DOI: 10.1371/journal.pone.0135246)

389. Atomistic Modeling of a KRT35/KRT85 Keratin Dimer: folding in aqueous solution and unfolding under tensile load, P. Duchstein, T. Clark and D. Zahn, ChemPhysChem, 2015, 17, 21880-21884 (DOI:10.1039/C5CP02676H).

388. Thermochromic and solvatochromic properties of Lindqvist polyoxometalates, S. Herrmann, J. T. Margraf, T. Clark and C. Streb, Chem. Commun., 2015, 51, 13702-13705 (DOI: 10.1039/C5CC05730B).

387. A Multi-agent Quantum Monte-Carlo Model for Charge Transport: Application to Organic Field-Effect Transistors, T. Bauer, C. M. Jäger, M. J. T. Jordan and T. Clark, J. Chem. Phys., 2015, 143, 044114 (DOI:10.1063/1.4927397).

386. On-Off Switch of Charge-Separated States of Pyridine-Vinylene-Linked Porphyrin-C60 Conjugates Detected by EPR, S. V. Kirner, D. Arteaga, C. Henkel, J. T. Margraf, N. Alegret, K. Ohkubo, B. Insuasty, A. Ortiz, N. Martín, L. Echegoyen, S. Fukuzumi, T. Clark, and D. M. Guldi., Chemical Science, 2015, 6, 5994-6007 (DOI: 10.1039/c5sc02051d).

385. A Push-Pull Unsymmetrical Subphthalocyanine Dimer, G. Zango, J. Zirzlmeier, C. G. Claessens, T. Clark, M. V. Martínez-Díaz, D. M. Guldi and T. Torres, Chemical Science, 2015, 6, 5571-5577, (DOI: 10.1039/c5sc01709b).

384. Cubic C8: An observable allotrope of carbon?, D. Sharapa, A. Hirsch, B. Meyer, and T. Clark, ChemPhysChem, 2015, 16, 2165-2171 (DOI: 10.1002/cphc.201500230).

383. EMPIRE: A highly parallel semiempirical molecular orbital program: 2: Periodic boundary conditions, J. T. Margraf, M. Hennemann, B. Meyer and T. Clark, J. Mol. Model., 2015, 21, 144 (DOI: 10.1007/s00894-015-2692-3)

382. Carbon Nanodots – Supramolecular Electron Donor-Acceptor Hybrids Featuring Perylenediimides, V. Strauss, J. T. Margraf, K. Dirian, Z. Syrgiannis, M. Prato, C. Wessendorf, A. Hirsch, T. Clark and D. M. Guldi, Angew. Chemie Int. Ed., 2015, 127, 8292-8297 (DOI: 10.1002/anie.201502482).

381. Carboxylate Ion-Pairing with Alkali-Metal Ions for β-Lactoglobulin and its Role on Aggregation and Interfacial Adsorption, F. R. Beierlein, T. Clark, B. Braunschweig, K. Engelhardt, L. Glas and W. Peukert, J. Phys. Chem. B, 2015, 119, 5505-5517 (DOI: 10.1021/acs.jpcb.5b01944).

380. Template-dependent Photochemical Reactivity of Molecular Metal Oxides, J. Tucher, K. Peuntinger, J. T. Margraf, T. Clark, D. M. Guldi, and C. Streb, Chem. Eur. J. 2015, 21, 8716-8719 (DOI: 10.1002/chem.201501129).

379. Mathematical modeling and physical reality in noncovalent interactions, P. Politzer, J. S. Murray and T. Clark, J. Mol. Model., 2015, 21, 52 (DOI: 10.1007/s00894-015-2585-5).

378. Protective layer of Al2O3 nanocomposites and surface composition after electrical stress, C. Meichsner, T. Clark, P. Groeppel, B. Winter, B. Butz and E. Spiecker, IEEE Trans. Diel. Electr. Insul., 2015, 22, 2944-2950.

377. The Electronic Structure of Amorphous Carbon Nanodots, J. T. Margraf, V. Strauss, D. M. Guldi, and T. Clark, J. Phys. Chem. B, 2015, 119, 7258-7265 (DOI: 10.1021/jp510620j).

376. Amphiphilic Perylene-Calix[4]arene-Hybrids: Synthesis and Tunable Self-Assembly, F. Rodler, B. Schade, C. M. Jäger, S. Backes, F. Hampel, C. Böttcher, T. Clark, and A. Hirsch, J. Am. Chem. Soc. 2015, 137, 3308-3317 (DOI: 10.1021/ja512048t).

375. Facile Csp2-Csp2 Bond Cleavage in Oxalic Acid-Derived Radicals, R. Molt, A. Lecher, T. Clark, R. Bartlett and N. G. Richards, J. Am. Chem. Soc. 2015, 137, 3248-3252 (DOI: 10.1021/ja510666r).

374. Correct Electrostatic Treatment of Non-Covalent Interactions: The Importance of Polarisation, T. Clark, P. Politzer and J. S. Murray, WIREs Comput. Mol. Sci. 2015, 5, 169–177 (DOI: 10.1002/wcms.1210)

373. Molecular Wires – Impact of π-Conjugation and Implementation of Molecular Bottlenecks, C. Schubert, J. T. Margraf, T. Clark and D. M. Guldi, Chem. Soc. Rev., 2015, 44, 988-998 (DOI: 10.1039/c4cs00262h)

372. Synthesis of dibenzo[c,e][1,2]diazocines—a new group of eight-membered cyclic azo compounds, T. Nokubi, S. Kindt, T. Clark, A. Kamimura and M. R. Heinrich, Tetrahedron Lett., 2015, 56, 316–320 (DOI: 10.1016/j.tetlet.2014.11.064)

371. Tuning the reorganization energy of electron transfer in supramolecular ensembles – metalloporphyrin, oligophenylenevinylenes, and fullerene – and the impact on electron transfer kinetics, C. Stangel, C. Schubert, S. Kuhr, G. Rotas, J. T. Margraf, E. Regulska, T. Clark, N. Tagmatarchis, A. G. Coutsolelos and D. M. Guldi, Nanoscale, 2015, 7, 2597-2608 (DOI: 10.1039/C4NR05165C)

2014:

370. Driving forces for the self-assembly of graphene oxide on organic monolayers, J. Kirschner, Z. Wang, S. Eigler, H.-P. Steinrück, C.M. Jäger, T. Clark, A. Hirsch and M. Halik, Nanoscale, 2014, 6, 11344–11350 (DOI: 10.1039/C4NR02527J).

369. Carbon Nanodots – Towards a Comprehensive Understanding of their Photoluminescence, V. Strauss , J. T. Margraf , C. Dolle , B. Butz , T. J. Nacken , J. Walter , W. Bauer , W. Peukert , E. Spiecker , T. Clark, and D. M. Guldi, J. Am. Chem. Soc., 2014, 136, 17308–17316 (DOI: 10.1021/ja510183c).

368. Multiply bonded metal(II) acetate (Rh, Ru, Mo) complexes with the trans-1,2-bis(N-methylimidazol-2-yl)ethylene ligand, N. Fritsch, C. Wick, T. Waidmann, P. Dral, J. Tucher, F. Heinemann, T. Shubina, T. Clark, and N. Burzlaff, Inorg. Chem., 2014, 53, 12305–12314 (DOI: 10.1021/ic501435a).

367. Conformation and Dynamics of 8-Arg-Vasopressin in Solution, E. Haensele, L. Banting, D. C. Whitley and T. Clark, J. Mol. Model. 2014, 20, 2485 (DOI: 10.1007/s00894-014-2485-0).

366. Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells, S. Feihl, R. D. Costa, W. Brenner, J. T. Margraf, R. Casillas, O. Langmar, A. Browa, T. E. Shubina, T. Clark, N. Jux and D. M. Guldi, Chem. Commun., 2014, 50, 11339-11342 (DOI: 10.1039/C4CC04523H).

365. Structure-Based Evolution of Subtype-Selective Neurotensin Receptor Ligands, C. Schaab, R. C. Kling, J. Einsiedel, H. Hübner, T. Clark, D. Seebach and P. Gmeiner, ChemistryOPEN, 2014, 3, 206-218 (DOI: 10.1002/open.201402031).

364. Fullerene van der Waals Oligomers as Electron Traps, T. E. Shubina, D. I. Sharapa, C. Schubert, D. Zahn, M. Halik, P. A. Keller, S. G. Pyne, S. Jennepalli, D. M. Guldi and T. Clark, J. Am. Chem. Soc. 2014, 136, 10890–10893 (DOI: 10.1021/ja505949m).

363. Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer – A Combined Experimental and Modeling Study, C. Meltzer, Christian, J. Paul, H. Dietrich, C. M. Jäger, T. Clark, D. Zahn, B. Braunschweig and W. Peukert, J. Am. Chem. Soc. 2014, 136, 2014, 10718–10727 (DOI: 10.1021/ja5048076).

362. A molecular placeholder strategy gives access to a family of transition-metal functionalized vanadium oxide clusters, K. Kastner, J. T. Margraf, T. Clark and C. Streb, Chem. Eur. J. 2014, 20, 12269–12273 (DOI: 10.1002/chem.201403592).

361. EMPIRE: A highly parallel semiempirical molecular orbital program: 1: Self-Consistent Field Calculations, M. Hennemann and T. Clark, J. Mol. Model. 2014, 20, 2331 (11 pages, DOI: 10.1007/s00894-014-2331-4).

360. Active-State Model of a Dopamine D2 Receptor – Gαi Complex Stabilized by Aripiprazole-Type Partial Agonists , R. C. Kling, N. Tschammer, H. Lanig, T. Clark and P. Gmeiner, PLoS ONE, 2014, 9:e100069. (DOI:10.1371/journal.pone.0100069).

359. Modeling Charge Transport in C60-based Self-assembled Monolayers for Applications in Field-Effect Transistors , S. Leitherer, C. Jäger, M. Halik, T. Clark, and M. Thoss, J. Chem. Phys., 2014, 140, 204702, 10 pages (DOI: 10.1063/1.4876035).

358. Self-Consistent Field Convergence for Proteins: A Comparison of Full and Localized-Molecular-Orbital Schemes, C. R. Wick, M. Hennemann, J. J. P. Stewart and T. Clark, J. Mol. Model., 2014, 20, 2159 (6 pages) (DOI: 10.1007/s00894-014-2159-y).

357. The Role of Polarization in a Halogen Bond, T. Clark, J. S. Murray and P. Politzer, Aus J. Chem., 2014, 67, 451-456 (DOI:10.1071/CH13531).

2013:

356. Simulating “Soft” Electronic Devices, T. Clark, M. Halik, M.Hennemann and C. M. Jäger, Molecular Engineering and Control (M. G. Hicks and C. Kettner, Eds), Logos Verlag, Berlin 2013, pp. 137-150.

355. An Economical and Accurate Protocol for Calculating Hydrogen-Bond Acceptor Strengths, A. El Kerdawy, C. Tautermann, T. Clark and T. Fox, J. Chem. Inf. Model., 2013, 53, 3262-3272 (DOI: 10.1021/ci4006222).

354. Theoretical and Experimental Insights into the Surface Chemistry of Semiconductor Quantum Dots, J. T. Margraf, A. Ruland, V. Sgobba, D. M. Guldi and T. Clark, Langmuir, 2013, 29, 15450-15456 (DOI: 10.1021/la403633e).

353. Molecular-Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water-Dodecane System, F. R. Beierlein, A. Krause, C. M. Jäger, P. Fita, E. Vauthey and T. Clark, Langmuir, 2013, 29, 11898–11907 (DOI: 10.1021/la4021355).

352. Probing Charge Transfer in Benzodifuran–C60 Dumbbell-Type Electron Donor–Acceptor Conjugates: Ground- and Excited-State Assays, H. Li, C. Schubert, P. O. Dral, R. D. Costa, A. La Rosa, J. Thüring, S.-X. Liu, C. Yi, S. Filippone, N. Martin, S. Decurtins, T. Clark and D. M. Guldi, Chem. Phys. Chem., 2013, 14, 2910–2919 (DOI: 10.1002/cphc.201300378).

351. Direct Observation of a Persistent Carbonyloxyl Radical in the Gas Phase, B. L. J. Poad, B. B. Kirk, P. I. Hettiarachchi, A. J. Trevitt, S. J. Blanksby and T. Clark, Angew. Chemie Int. Ed., 2013, 125, 9301–9304 (DOI: 10.1002/anie.201304316).

350. Phosphonate- and carboxylate-based self-assembled monolayers for organic devices: A theoretical study of surface binding on aluminum oxide with experimental support, T. Bauer, T. Schmaltz, T. Lenz, M. Halik, B. Meyer, and T. Clark, ACS Applied Materials & Interfaces, 2013, 5, 6073-6080 (DOI: 10.1021/am4008374).

349. Active-state models of ternary GPCR complexes: Determinants of selective receptor-G-protein coupling, R. C. Kling, H. Lanig, T. Clark and P. Gmeiner, PLOS One, 2013, PLOS ONE 10.1371/journal.pone.0067244.

348. An unsymmetrical pentacene derivative with ambipolar behavior in organic thin-film transistors, R. R. Tykwinski, S. Etschel, A. Waterloo, J. T. Margraf, A. Y. Amin, F. Hampel, C. Jäger, T. Clark and M. Halik, Chem. Commun., 2013, 49, 6725-6727 (DOI: 10.1039/C3CC43270J).

347. Quantum Mechanics-based Properties for 3D-QSAR, A. El Kerdawy, S. Güssregen, H. Matter, M. Hennemann and T. Clark, J. Chem. Inf. Model., 2013, 53, 1486-1502 (DOI: 10.1021/ci400181b).

346. Blending Through-Space and Through-Bond π-π-Coupling in [2,2′]-Paracyclophane-oligophenylenevinylene Molecular Wiires, M. Wielopolski, A. Molina-Omtoria, C. Schubert, J. Margraf, E. Krokos, J. Kirschner, A. Gouloumnis, T. Clark and D. M. Guldi, J. Am. Chem. Soc., 2013, 135, 10372-10381 (DOI: 10.1021/ja401239r).

345. Directional Non-covalent Interactions: Repulsion and Dispersion, A. El Kerdawy, J. S. Murray, P. Politzer, P.Bleiziffer, A. Hesselmann, A. Görling and T. Clark, J. Chem. Theor. Comput., 2013, 9, 2264–2275 (DOI: 10.1021/ct400185f).

344. Precise Control of Intramolecular Charge-Transport: The Interplay of Distance and Conformational Effects, C. Schubert, M. Wielopolski, L.-H. Mewes, G. de Miguel Rojas, C. van der Pol, K. C. Moss, M. R. Bryce, J. E. Moser, T. Clark and D. M. Guldi, Chemistry – A European Journal, 2013, 19, 7575–7586 (DOI: 10.1002/chem.201204055).

343. Improving the Charge Transport in Self-assembled Monolayer Field-effect Transistors – From Theory to Devices, C. M. Jäger, T. Schmaltz, M. Novak, A. Khassanov, A. Vorobiev, M. Hennemann, A. Krause, H. Dietrich, D. Zahn, A. Hirsch, M. Halik and T. Clark, J. Am. Chem. Soc., 2013, 135, 4893-4900 (DOI: 10.1021/ja401320n).

342. Halogen Bonding and Other σ-Hole Interactions: A Perspective, P. Politzer, J. S. Murray and T. Clark, PhysChemChemPhys, 2013, 15, 11178-11189 (DOI: 10.1039/C3CP00054K).

341. Quantum Dot Sensitized Solar Cells: Understanding Linker Molecules Through Theory and Experiment, J. Margraf, A. Ruland, V. Sgobba, D. M. Guldi and T. Clark, Langmuir, 2013, 29, 2434-2438 (DOI: 10.1021/la3047609).

340. Statistical properties of spectra of chloronaphthalenes, D. Bielinska-Waz, P. Waz, T. Clark, T. Puzyn, L. Peplowski and W. Nowak, J. Math. Chem., 2013, 51, 857-867 (DOI: 10.1007/s10910-012-0117-4).

339. Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study, P. O. Dral, M. Kivala, and T. Clark, J. Org. Chem., 2013, 78, 1894-1902 (DOI: 10.1021/jo3018395).

338. σ-Holes, T. Clark, WIREs Comput. Mol. Sci., 2013, 3, 13-20 (DOI: 10.1002/wcms.1113).

2012:

337. 3D-QSAR based on Quantum-Chemical Molecular Fields: Towards an Improved Description of Halogen Interactions, S. Güssregen, H. Matter, G. Hessler, M. Müller, F. Schmidt, and T. Clark, J. Chem. Inf. Model., 2012, 52, 2441-2453 (DOI: 10.1021/ci300253z).

336. Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity, T.E. Shubina, M. Freund, S. Schenker, T. Clark and S. B. Tsogoeva, Beilstein Journal of Organic Chemistry, 2012, 8, 1485-1498. (DOI:10.3762/bjoc.8.168).

335. A π-stacked porphyrin-fullerene electron donor-acceptor conjugate that features a surprising frozen geometry, A. Ciammaichella, P. O. Dral, T. Clark, P. Tagliatesta, M. Sekita, D. M. Guldi, Chemistry – A European Journal, 2012, 18, 14008-14016 (DOI: 10.1002/chem.201202245).

334. Structural insight into the prolyl-hydroxylase domain containing protein PHD2: A Molecular-Dynamics and DFT study, C. R. Wick, H. Lanig, C. M. Jäger, N. Burzlaff and T. Clark, Eur. J. Inorg. Chem., 2012, 4973-4985 (DOI: 10.1002/ejic.201200391).

333. The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors, M. Salinas, C. M. Jäger, A. Amin, P. O. Dral, T. Meyer-Friedrichsen, A. Hirsch, T. Clark and M. Halik, J. Am. Chem. Soc., 2012, 134, 12648-12652 (DOI: 10.1021/ja303807u).

332. Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties, A. El Kerdawy, C. R. Wick, M. Hennemann and T. Clark, J. Chem. Inf. Model., 2012, 52, 1061-1071 (DOI: 10.1021/ci300095x).

331. Formation of a Protective Layer during IEC(b) Test of Epoxy Resin Loaded with Silica Nanoparticles, C. Meichsner, T. Clark, P. Groeppel, B. Winter, B. Biutz, and E. Spiecker, IEEE Trans. Dielectrics and Electrical Insulation, 2012, 19, 786-792.

330. New Types of Descriptors and Models in QSAR/QSPR, C. Kramer and T. Clark, in Statistical Modelling of Molecular Descriptors in QSAR/QSPR, Volume 2, M. Dehmer, K. Varmuza and D. Bonchev (Eds), Wiley-VCH, Weinheim, 2012, pp393-306 (DOI: 10.1002/9783527645121.ch10).

329. Mixed self-assembled monolayer of molecules with dipolar and acceptor character – Influence on hysteresis and threshold voltage in organic thin-film transistors, A. Jedaa, M. Salinas, C. M. Jäger, T. Clark, A. Ebel, A. Hirsch, and M. Halik Appl. Phys. Lett., 2012, 100, 063302(4 pages), (DOI: 10.1063/1.3682301).

328. A Test of Improved Force Field Parameters for Urea: Molecular-Dynamics Simulations of Urea Crystals, G Altinbas Özpinar, F. R. Beierlein, W. Peukert, D. Zahn, and T. Clark J. Mol. Model., 2012, 18, 3455-3466 (DOI: 10.1007/s00894-011-1336-5).

327. Polarization-induced σ-holes and hydrogen bonding, M. Hennemann, J. S. Murray, P. Politzer, K. E. Riley and T. Clark, J. Mol. Model., 2012, 18, 2461-2469 (DOI: 10.1007/s00894-011-1263-5).

326. σ-Holes, π-Holes and Electrostatically-Driven Interactions, J. S. Murray, P. Lane, T. Clark, K. E. Riley and P. Politzer, J. Mol. Model., 2012, 18, 541-548 (DOI: 10.1007/s00894-011-1089-1).

2011:

325. Structurally Persistent Micelles: Theory and Experiment, C. M. Jäger, A. Hirsch, C. Böttcher and T. Clark, Functional Nanoscience (M. G. Hicks and C. Kettner, Eds), Logos Verlag, Berlin 2011, pp. 91-106.

324. Molecular-Dynamics Simulations of the Effect of the G-Protein and Diffusible Ligands on the beta2 Adrenergic Receptor, A. Goetz, H. Lanig, P. Gmeiner and T. Clark, J. Mol. Biol., 2011, 413, 611-623 (DOI: 10.1016/j.jmb.2011.10.015).

323. Predictive Modeling of Molecular properties: Can We Go Beyond Interpretation? , T. Clark, in Modeling of Molecular properties, (P. Comba, Ed.), Wiley-VCH, Weinheim 2011, 91-106 (ISBN: 978-3-527-33021-8).

322. Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions, S. Schenker, C. Schneider, S. Tsogoeva and T. Clark, J. Chem. Theor. Comput., 2011, 7, 3586-3595 (DOI: 10.1021/ct2002013).

321. Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft X-ray absorption , N. Schmidt, T. Clark, S. Urquhart and R. Fink, J. Chem. Phys., 2011, 135, 144301 (DOI: 10.1063/1.3646732)

320. Conformation-Dependent QSPR-Models: logPOW, M. Muehlbacher, A. El Kerdawy, C. Kramer, B. D. Hudson and T. Clark, J. Chem. Inf. Model., 2011, 51, 2408-2416 (DOI: 10.1021/ci200276v).

319. Semiempirical UNO-CAS and UNO-CI: Method and Applications in Nanoelectronics, P. O. Dral and T. Clark, J. Phys. Chem. A, 2011, 115, 11303-11312 (DOI: 10.1021/jp204939x).

318. Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation, P. O. Dral, T. E. Shubina, A. Hirsch and T. Clark, ChemPhysChem, 2011, 12, 2581-2589 (DOI: 10.1002/cphc.201100529).

316. Triazole Bridges as Versatile Linkers in Electron Donor-Acceptor Conjugates, G de Miguel, M. Wielopolski, D. I. Schuster, M. A. Fazio, O. P. Lee, C. K. Haley, A. L. Ortiz, L. Echegoyen, T. Clark, and D. M. Guldi, J. Am. Chem. Soc., 2011, 133, 13036-13054.

316. Predicting the Effects of Base-Pair Mutations in DNA-Protein Complexes by Thermodynamic Integration, F. R. Beierlein, G. G. Kneale and T. Clark, Biophys. J., 2011, 101, 1130-1138 (DOI:10.1016/j.bpj.2011.07.003).

315. Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening, V. I. Perez-Nueno, V. Venkatraman, L. Mavridis, T. Clark and D. W. Ritchie, Molecular Informatics, 2011, 30, 151-159 (DOI: 10.1002/minf.201000149).

314. MNDO-like Semiempirical Molecular Orbital Theory and its Application to Large Systems, T. Clark and J. J. P. Stewart in, Computational Methods for Large Systems, J. J. Reimers(ed.), Wiley, Chichester, 2011, Chapter 8 (ISBN: 978-0-470-48788-4).

313. Vinyl Spacers – Tuning Electron Transfer through Fluorene-Based Molecular Wires, M. Wielopolski, J. Santos, B. M. Illescas, A. Ortiz, B. Insuasty, T. Bauer, T. Clark, D. M. Guldi and N. Martin, Energy Environ. Sci., 2011, 4, 765-771 (DOI: 10.1039/C0EE00499E).

312. Silicon Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Hydrazones/Cyclopentadiene: Novel Mild Access to Pyrazolidine Derivatives, A. Zamfir, S. Schenker, W. Bauer, T. Clark and S. B. Tsogoeva, Eur. J. Org. Chem., 2011, 3707-3709 (DOI: 10.1002/ejoc.201100206).

311. Understanding the Reactivity of Acyl Anion Equivalents: The Epoxide Ring Opening Case, W. A. Eger, R. L. Grange, H. Schill, R. Goumont, T. Clark and C. M. Williams, Eur. J. Org. Chem., 2011, 2548-2553 (DOI: 10.1002/ejoc.201001680).

310. Formation of the Vilsmeier-Haack complex: the performance of different levels of theory, G. Altinbas Özpinar, D. E. Kaufmann, and T. Clark, J. Mol. Model., 2011, 17, 3209-3217 (DOI: 10.1007/s00894-010-0941-z).

309. AM1* parameters for palladium and silver, H. Kayi and T. Clark, J. Mol. Model., 2011, 17, 2585-2600 (DOI: 10.1007/s00894-010-0940-0).

308. [2,2′]Paracyclophane-Based π-Molecular-Junction Behavior, A. Molina-Ontoria, M. Wielopolski, J. Gebhardt, A. Gouloumis, T. Clark, D. M. Guldi and N. Martin, J. Am. Chem. Soc., 2011, 133, 2370-2373 (DOI: 10.1021/ja109745a ).

 

2010:

307. CO and NO complexes of Fe(II) and Co(II) porphyrins, T. E. Shubina and T. Clark, J. Coord. Chem, 2010, 63, 2854-2867 (DOI: 10.1080/00958972.2010.503346).

306. Control over Charge Transfer through Molecular Wires by Temperature and Chemical Structure Modifications, M. Wielopolski, C. van der Pol, L. Brinkhaus, G. de Miguel, G. Katsukis, M. Bryce, T. Clark and D. Guldi, ACS Nano, 2010, 4, 6449-6462 (DOI:10.1021/nn1013758).

305. Directional Weak Interactions: σ-Hole Bonding, J. S. Murray, K. E. Riley, P. Politzer and T. Clark, Aus. J. Chem, 2010, 63, 1598-1607 (DOI:10.1071/CH10259).

304. Unprecedented triphosphinine iron interactions: Intramolecular electron transfer, reactivity round a corner, and a low-activated ring element exchange reaction, , K. Eggers, F. W. Heinemann, M. Hennemann, T. Clark, P. Binger and U. Zenneck, Compts Rendu Chimie, 2010, 13, 1203-1212 (DOI:10.1016/j.crci.2010.05.023) .

303. Dendronizing and Metalating trans-2 C60 Tetraaryl Porphyrins – A Versatile Approach Toward Water-Soluble Donor-Acceptor Conjugates, M. Ruppert, F. Spänig, M. Wielopolski, C. M. Jäger, W. Bauer, T. Clark, A. Hirsch and D. M. Guldi, Chemistry – A European Journal, 2010, 16, 10797-10807 (DOI: 10.1002/chem.201000760).

302. Halogen bonding: an electrostatically-driven highly directional noncovalent interaction, , P. Politzer, J. S. Murray and T. Clark, Phys. Chem. Chem. Phys., 2010, 12, 7748-7757 (DOI: 10.1039/c004189k).

301. Sodium-Effect on the Self-Organization of Amphiphilic Carboxylates: Formation of Structured Micelles and Superlattices, , K. Rosenlehner, B. Schade, C. Böttcher, C. M. Jäger, T. Clark and A. Hirsch, Chemistry – A European Journal, 2010, 16, 9544-9554 (DOI: 10.1002/chem.201001150).

300. The morphology of integrated self-assembled monolayers and their impact on devices – a computational and experimental approach, M. Novak, C. M. Jäger, A. Rumpel, H. Kropp, W. Peukert, T. Clark and M. Halik, Organic Electronics, 2010, 11, 1476-1482.

299. Tautomers and Reference 3D-Structures: the Orphans of In Silico Drug Design, T. Clark, J. Computer-Aided Mol. Design, 2010, 24, 605-611 (DOI: 10.1007/s10822-010-9342-8).

298. A Surface-Integral Model for logPOW, C. Kramer, B. Beck and T. Clark, J. Chem. Inf. Model., 2010, 50, 429-436 (DOI: 10.1021/ci900431f).

297. Insolubility classification with accurate prediction probabilities using a MetaClassifier, C. Kramer, B. Beck and T. Clark, J. Chem. Inf. Model., 2010, 50, 404-414 (DOI: 10.1021/ci900377e)

296. Catalysis of the Quadricyclane to Norbornadiene Rearrangement by SnCl2 and CuSO4, T. E. Shubina and T. Clark, Zeitschrift für Naturforschung B, 2010, 65b, 347-356.

295. An Improved General AMBER Force Field (GAFF) for Urea, G. Altinbas Özpinar, W. Peukert and T. Clark, J. Mol. Model., 2010, 16, 1427-1440 (DOI: 10.1007/s00894-010-0650-7).

294. The Local Electron Affinity for Non-Minimal Basis Sets, T. Clark, J. Mol. Model., 2010, 16, 1231-1238 (DOI: 10.1007/s00894-009-0607-x).

293. Neighboring Group Stabilization by σ-Holes, R. A. J. O’Hair, C. M. Williams and T. Clark, J. Mol. Model., 2010, 16, 559-565 (DOI: 10.1007/s00894-009-0567-1).

292. AM1* parameters for manganese and iron, H. Kayi and T. Clark, J. Mol. Model., 2010, 16, 1109-1126 (DOI: 10.1007/s00894-009-0614-y).

291. Self-Assembly of Structurally Persistent Micelles is Controlled by Specific-Ion Effects and Hydrophobic Guests, C. M. Jäger, A. Hirsch, B. Schade, K. Ludwig, C. Böttcher and T. Clark, Langmuir, 2010, 26, 10460-10466 (DOI: 10.1021/la9038123).

 

2009:

290. Diarylpropane-1,3-dione derivatives as TetR-Inducing Tetracycline Mimetics: Synthesis and Biological Investigations, C. Kormann, I. Pimenta, S. Löber, C. Wimmer, H. Lanig, T. Clark, W. Hillen and P. Gmeiner ChemBioChem, 2009, 10, 2924-2933.

289. Self-Association and Electron Transfer in Donor-Acceptor Dyads Connected by meta-Substituted Oligomers, A. Molina-Ontoria, G. Fernandez, M. Wielopolski, C. Atienza, L. Sanchez, A. Gouloumis, T. Clark, N. Martin and D. M. Guldi, J. Am. Chem. Soc., 2009, 131, 12218-12229.

288. Counterions Control the Self-Assembly of Structurally Persistent Micelles; Theoretical Prediction and Experimental Observation of Stabilization by Sodium Ions, C. M. Jäger, A. Hirsch, B. Schade, C. Böttcher and T. Clark, Chemistry – A European Journal, 2009, 15, 8586-8592.

287. A Consistent Kinetic Solubility Dataset for Early-phase Drug Discovery, C. Kramer, T. Heinisch, T. Fligge, B. Beck, and T. Clark, ChemMedChem, 2009, 4, 1529-1536.

286. Induction of the Tetracycline Repressor: Characterization by Molecular-Dynamics Simulations, F. Haberl, H. Lanig and T. Clark, PROTEINS: Structure, Function, and Bioinformatics, 2009, 77, 857-866.

285. AM1* parameters for cobalt and nickel, H. Kayi and T. Clark, J. Mol. Model., 2010 (published 17th Nov. 2009), 16, 29-47.

284. CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory, M. Hennemann, A. Friedl, M. Lobell, J. Keldenich, A. Hillisch, T. Clark and A. H. Göller, ChemMedChem, 2009, 4, 657-669.

283. AM1* parameters for vanadium and chromium, H. Kayi and T. Clark, J. Mol. Model., 2009, 15, 1253-1269.

282. Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant , J. S. Murray, A. Toro-Labbé, T. Clark and P. Politzer , J. Mol. Model., 2009, 15, 701-706.

281. Homology-model adjustment and ligand screening with a pseudoreceptor of human histamine H4 receptor, Y. Tanrikulu, E. Proschak, T. Werner, T. Geppert, N. Todoroff, A. Klenner, T. Kottke, K. Sander, E. Schneider, R. Seifert, H. Stark, T. Clark and G. Schneider, ChemMedChem, 2009, 4, 820-827.

280. The Effect of Complexed Lithium Cation on a Norcarane-Based Radical Clock, C. M. Jäger, M. Hennemann and T. Clark, Chemistry – A European Journal, 2009, 15, 2425-2433.

279. Sharpening the toolbox of computational chemistry: A new approximation of critical F-values for multiple linear regression, C. Kramer, C. S. Tautermann, D. J. Livingstone, D. W. Salt, D. C. Whitley, B. Beck and T. Clark, J. Chem. Inf. Model. , 2009, 49, 28-34.

278. AM1* parameters for bromine and iodine, H. Kayi and T. Clark, J. Mol. Model., 2009, 15, 295-308.

 

2008:

277. Investigating Protein-Protein and Protein-Ligand Interactions by Molecular Dynamics Simulations, F. Haberl, O. Othersen, U. Seidel, H. Lanig and T. Clark High Performance Computing in Science and Engineering, Garching/Munich 2007; S. Wagner, M. Steinmetz, A. Bode and M. Brehm, (Eds.), Springer, Heidelberg, 2008, 153-164. ISBN: 3540691812

276. Redox Catalysis and Reactivity of Metalloporphyrines, T. E. Shubina and T. Clark High Performance Computing in Science and Engineering, Garching/Munich 2007; Transactions of the Third Joint HLRB and KONWIHR Status and Result Workshop, Dec. 3-4, 2007, Leibniz Supercomputing Centre, Garching/Munich, Germany: S. Wagner, M. Steinmetz, A. Bode and M. Brehm, (Eds.), Springer, Heidelberg, 2008, 201-214. ISBN: 3540691812

275. Why do Cationic Hydridoiridium(III) Complexes with β-Aminophosphane Ligands Favour the Transfer Hydrogenation of Ketones over theDirect H 2 -Hydrogenation? – A Computational Approach , R. Puchta, L. Dahlenburg and T. Clark, Chemistry – A European Journal , 2008 , 14 , 8898-8903.

274. QSAR studies using the ParaShift system , D. J. Livingstone, T. Clark, M. G. Ford, B. D. Hudson and D. C Whitley, SAR and QSAR in Environmental Research , 2008 , 19 , 285-302.

273. Evidence for an Enol Mechanism in a Highly Enantioselective Mannich-type Reaction Catalyzed by Primary Amine-Thiourea , D. A. Yalalov, S. B. Tsogoeva, T. E. Shubina, I. M. Martynova, T. Clark, Angew. Chem. , 2008 , 120 , 6726-6730.

272. Experimental Determination of the Gas Phase Proton Affinities of the Periodinane Anions IBX and IBA , T. Waters, J. Boulton, T. Clark, M. J. Gallen, C. M. Williams and R. A. J. OHair, Org. Biomol. Chem., , 2008 , 6 , 2530-2533; DOI: 10.1039/B803452D.

271. The Cyclooligomerisation of Acetylene at Metal Centres , X. Rong, P. Winget and T. Clark, Eur. J. Inorg. Chem. , 2008 , 2874-2883; DOI: 10.1002/ejic.200800077.

270. p-Phenyleneethynylene Molecular Wires: Influence of Structure on Photoinduced Electron-Transfer Properties , M. Wielopolski,C. Atienza,T. Clark, D. M.Guldi and N. Martin, Chem. Eur. J. , 2008 , 14 , 6379-6390.

269. Biological Communication via Molecular Surfaces , T. Clark, K. G. Byler, and M. J. de Groot in, Molecular Interactions – Bringing Chemistry to Life (Proceedings of the International Beilstein Workshop, Bozen, Italy, May 15-19, 2006), Logos Verlag, Berlin, 2008 , 129-146.

268. Rock around the Ring: An Experimental and Theoretical Study of the Molecular Dynamics of Stannyltriphospholes with Chiral Tin Substituents , M. Hofmann, T. Clark, F. W. Heinemann, and U. Zenneck, Eur. J. Inorg. Chem. , 2008 , 2225-2237.

267. ParaFrag – An Approach for Surface-Based Similarity Comparison of Molecular Fragments , A.-J. Jakobi, H. Mauser and T Clark, J. Mol. Model. , 2008 , 14 , 547-558. DOI: 10.1007/s00894-008-0302-3.

266. Why are Dimethyl Sulfoxide and Dimethyl Sulfone Such Good Solvents? , T Clark, J. S. Murray, P. Lane and P. Politzer, J. Mol. Model. , 2008 , 14 , 689-697.

265. An ab initio and Density-functional Theory Study of Radical-Clock Reactions , C. Jaeger, M. Hennemann, A. Mieszala and T Clark J. Org. Chem. , 2008 , 73 , 1536 -1545 (DOI: 10.1021/jo702421m).

264. Monitoring Biological Membrane-Potential Changes: a CI QM/MM Study , C. Rusu, H. Lanig, T. Clark and C. Kryschi, J. Phys. Chem. B , 2008 , 112 , 2445-2455 (DOI: 10.1021/jp075372+).

263. A Composite Model for hERG Blockade , C. Kramer, B. Beck, J. M. Kriegl and T. Clark, ChemMedChem , 2008 , 3 , 254-265.

 

2007:

262. Similarity studies of DNA sequences using genetic methods , D. Bielinska-Waz, P. Waz and T. Clark, Chem. Phys. Lett. , 2007 , 445 , 68-73.

261. Principle and Mechanism of Direct Porphyrin Metalation: Joint Experimental and Theoretical Investigation, T. E. Shubina, H. Marbach, K. Flechtner, A. Kretschmann, N. Jux, F. Buchner, H.-P. Steinrück, T. Clark, and J. M. Gottfried, J. Am. Chem. Soc, 2007, 129, 9476-9483 (DOI: 10.1021/ja072360t).

260. Distribution moments of 2D-graphs as descriptors of DNA sequences , D. Bielinska-Waz, W. Nowak, P. Waz, A. Nandy and T. Clark, Chem. Phys. Lett. , 2007 , 443 , 408-413.

259. σ-Hole Bonding: Molecules Containing Group VI Atoms , J. S. Murray, P. Lane, T. Clark and P. Politzer, J. Mol. Model. , 2007 , 13 , 1033-1038 (DOI: 10.1007/s00894-007-0225-4).

258. 2D-dynamic representation of DNA sequences , D. Bielinska-Waz, T. Clark, P. Waz, W. Nowak, A. Nandy, Chem. Phys. Lett. , 2007 , 442 , 140-144.

257. AM1* Parameters for copper and zinc , H. Kayi and T. Clark, J. Mol. Model. , 2007 , 13 , 965-979.

256. Molecular Dynamics Characterization of the Structures and Induction Mechanisms of a Reverse Phenotype of the TetracyclineReceptor , U. Seidel, O. G. Othersen, F. Haberl, H. Lanig, F. R. Beierlein and T. Clark, J. Phys. Chem. B , 2007 , 111 , 6006-6014 (DOI: 10.1021/jp0674468).

255. Searching for Stable, Five-Coordinate Aquated Al(III) Species. Water Exchange Mechanism and Effect of pH. , H. Hanauer, T. Clark and R. van Eldik, Inorganic Chemistry, 2007, 46, 1112-1122 (DOI: 10.1021/ic061284c)

254. Multipole Electrostatic Potential-Derived Atomic Charges in NDDO-Methodswith spd -Basis Sets , A. H. C. Horn and T. Clark, J. Mol. Model., 2007, 13 , 381-392 (DOI: 10.1007/s00894-006-0137-8).

253. Halogen Bonding: The σ-Hole , T. Clark, M. Hennemann, J. S. Murray and P. Politzer, J. Mol. Model. , 2007 , 13 , 291-296 (DOI: 10.1007/s00894-006-0130-2).

2006:

252. The Reaction Mechanisms of Zinc Enzymes , G. Schürer, T. Clark and R. van Eldik, The Chemistry of Organozinc Compounds , (Z. Rappoport and I. Marek, Eds.), Wiley Interscience, Chichester, 2006 , 1-30.

251. An SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline inSolution , O. G. Othersen, R. Waibel, H. Lanig, P. Gmeiner and T. Clark, J. Phys. Chem. B , 2006 , 110 , 24766-24774 (DOI: 10.1021/jp064457s)

250. Lithium Cation as Radical-Polymerization Catalyst , T. Clark, J. Am. Chem. Soc. , 2006 , 128 , 11278-11285 (DOI: 10.1021/ja063204+).

249. Nitrite impurities are responsible for the reaction observed between vitamin B12 and nitric oxide in acidic aqueous solution , F. Roncaroli, T. E. Shubina, T. Clark and R. van Eldik, Inorg. Chem. , 2006 , 45 , 7869-7876 (DOI: 10.1021/ic061151r).

248. Tuning electron transfer through p -phenyleneethylene molecular wires , C. Atienza, N. Martin, M. Wielepolski, N. Haworth, T. Clark and D. Guldi, J. Chem. Soc. Chem. Commun , 2006 , 3202-3204. (DOI: 10.1039/b603149h)

247. Molecular Dynamics Simulations of the Tetracycline-Repressor Protein: The Mechanism of Induction , H. Lanig, O. G. Othersen, , F. R. Beierlein, U. Seidel and T. Clark J. Mol. Biol. , 2006 , 359 , 1125-1136. (DOI:10.1016/j.jmb.2006.04.014).

246. The formation of endo-complexes between calixarenes and aminesa reinvestigation , R. Puchta, T. Clark and W. Bauer J. Mol. Model. , 2006 , 12 , 739-747 (DOI: 10.1007/s00894-005-0079-6).

245. Structural changes and binding characteristics of the Tetracycline-Repressor binding siteon induction , H. Lanig, O. G. Othersen, U. Seidel, F. R. Beierlein, T. Exner and T. Clark J. Med. Chem. , 2006 , 49 , 3444-3447 (DOI: 10.1021/jm060289g).

244. A Rhenium-Cyclohexane Complex with Preferential Binding of Axial C-H Bonds: A Probe into the Relative Ability of C-H, C-D and C-C Bonds as Hyperconjugative Electron Donors? , D. J. Lawes, T. A. Darwish, T. Clark, J. B. Harper, and G. E. Ball Angewandte Chemie , 2006 , 118 , 4598-4602; Angew. Chemie Int. Ed. Engl., , 2006 , 45 , 4486-4490.

243. A Non-Atom-Based Paradigm for Modeling, QSAR and QSPR , T. Clark, M. Ford, J. Essex, W. G. Richards and D. W: Ritchie, QSAR and Molecular Modelling in Rational Design of Bioactive Molecules , EuroQSAR 2004 Proceedings, E. Aki and I Yalcin (Eds), CADDDS in Turkey, Ankara, 2006 , pp 536-7.

242. Simulating FRET from Tryptophan: Is the Rotamer Model Correct? , F. R. Beierlein, O. G. Othersen, H. Lanig, S. Schneider and T. Clark, J. Am. Chem. Soc. , 2006 , 128 , 5142-5152. (DOI: 10.1021/ja058414l)

241. In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR and Topology-Based Descriptors A. H. Göller, M. Hennemann, J. Keldenich and T. Clark, J. Chem. Inf. Model. , 2006 , 46 , 648-658. (DOI: 10.1021/ci0503210)

240. IBX: pKa and Proton Affinity Analysis , M. J. Gallen, R. Goumont, T. Clark, F.Terrier and C. M. Williams, Angewandte Chemie , 2006 , 118 , 2995-3000; Angew. Chemie Int. Ed. Engl., 2006 , 45 , 2929-2934.

239. The Structure of 5a, 6 Anhydrotetracycline and its Mg 2+ Complexes in Aqueous Solution , O.G. Othersen, H. Lanig and T. Clark, J. Mol. Model. , 2006 , 12 , 953-963. (DOI: 10.1007/s00894-005-0055-1)

238. The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations , A. Alex, E. Hänsele, T. Clark , J. Mol. Model. , 2006 , 12 , 621-629 (DOI: 10.1007/s00894-005-0029-3).

237. A Dispersion Treatment for NDDO-Based Semiempirical MO-Techniques , B. Martin and T. Clark, Int. J. Quant. Chem. , 2006 , 106 , 1208-1216.

 

2005:

236. An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties , J.-H. Lin and T. Clark, J. Chem. Inf. Model. , 2005 , 45 , 1010−1016.

235. Surface-Integral QSPR Models: Local Energy Properties , B. Ehresmann, M. De Groot and T. Clark, J. Chem. Inf. Model. , 2005 , 45 , 1053-1060.

234. AM1* Parameters for Aluminum, Silicon, Titanium and Zirconium , P. Winget and T. Clark, J. Mol. Model. , 2005 , 11 , 439−456.

233. Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets , A.H.C. Horn, J.-H. Lin and T. Clark, Theor. Chem. Acc. , 2005 , 114 , 159−168; Erratum: Theor. Chem. Acc. , 2007 , 117 , 461−465.

232. Regression formulae for ab initio and density functional calculated chemical shifts , N.J.R. van Eikema Hommes and T. Clark, J. Mol. Model. , 2005 , 11 , 175-185.

231. Relationships Between the Chemical Potential and Electrostatic Potentials and Fields at Nuclei , P. Politzer and T. Clark, Mol. Phys. , 2005, 103, 891-895.

230. Conformations and Tautomers of 5a,6-Anhydrotetracycline , K. Meindl and T. Clark, J. Phys. Chem. B , 2005 , 109 , 4279−4284.

 

2004:

229. Molecular Dynamics Simulation Links Conformation of a Pore-Flanking Region to Hyperekplexia-Related Dysfunction of the Inhibitory Glycine Receptor, H-G. Breitinger, H. Lanig, C. Vohwinkel, C. Grewer, U. Breitinger, T. Clark and C.-M. Becker, Chemistry and Biology, 2004, 11, 1339-1350 (DOI:10.1016/j.chembiol.2004.07.008).

228. Electron transfer within 2,7-Dinitronaphthalene anion radical, S. F. Nelsen, J. P. Telo, A. Konradsson and T. Clark, J. Am. Chem. Soc., 2004, 126, 15431-15438 (DOI: 10.1021/ja046566v).

227. Computer Simulations of Enzyme Reaction Mechanisms: Simulation of Protein Spectra , F. Beierlein and T. Clark, In: High Performance Computing in Science and Engineering , Springer-Verlag, Berlin, Heidelberg, New York, 2004 , 245−260.

226. The Activation of Tertiary Carboxamides in Copper(II) Complexes: An Experimental and Theoretical Study of the Methanolysis of Acylated Bispicolylamine Copper(II) Complexes, N. Niklas, F. Heinemann, F. Hampel, T. Clark and R. Alsfasser, Inorg. Chem.,2004, 43, 4663-4673 (DOI: 10.1021/ic0496774).

225. Near-infrared Fourier transform surface-enhanced Raman scattering spectroscopy of 1.4-benzodiazepines drugs employing gold films over nanospheres, G. Trachta, B. Schwarze, G. Brehm, S. Schneider, M. Hennemann and T. Clark, J. Raman Spectr., 2004, 35, 368-383 (DOI: 10.1002/jrs.1154).

224. Effect of through bond coupling and conformation on the photophysical properties of sigma-bridged systems comprising a vinylnaphthalene donor and a dicyanovinyl acceptor, J. Kurzawa, S. Schneider, J. Büber, R. Gleiter and T. Clark, Phys. Chem. Chem. Phys., 2004, 6, 3811-3823 (DOI: 10.1039/B316157A).

223. QSAR and QSPR based solely on surface properties?, T. Clark, J. Mol. Graph. Model. 2004, 22, 519-525 (DOI:10.1016/j.jmgm.2004.03.012).

222. Aeromonas proteolytica aminopeptidase: an investigation of the mode of action using a QM/MM-approach, G. Schürer, H. Lanig and T. Clark, Biochemistry, 2004, 43, 5414-5427 (DOI: 10.1021/bi0340191).

221. NO Binding to Cobalamin: Influence of the Metal Oxidation State, C. Selçuki, R. van Eldik and T. Clark, Inorganic Chem., 2004, 43, 2828-2833 (DOI: 10.1021/ic0347945).

220. New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them, B. Ehresmann, M. J. de Groot, A. Alex and T. Clark, J. Chem. Inf. Comp. Sci., 2004, 44, 658-668 (DOI: 10.1021/ci034215e).

219. Heats of formation from density-functional-theory calculations, P. Winget and T. Clark, J. Comput. Chem. 2004, 25, 725-733 (DOI: 10.1002/jcc.10398).

218. How does Mg++ affect the binding of anhydrotetracycline in the TetR protein?, C. Leypold, T. Marian, H. Lanig, W. Hillen, T. Clark and S. Schneider, Photochem. Photobiol. Sci., 2004, 3, 109-119 (DOI: 10.1039/B303431N).

 

2003:

217. Modelling the Chemistry: time to break the mould? , T. Clark in EuroQSAR 2002: Designing drugs and crop protectants , M. Ford, D. Livingstone, J. Dearden and H. V. d. Waterbeemd (Eds) Blackwell Publishing, Oxford, 2003 , 111-121.

216. Systematic Surface Scan of the Most Favorable Interaction Sites of Magnesium Ions with Tetracycline , O. G. Othersen, H. Lanig and T. Clark, J. Med. Chem. 2003 , 46 , 5571-5574 (DOI: 10.1021/jm034199c).

215. Conformations and Tautomers of Tetracycline , O. G. Othersen, F. Beierlein, H. Lanig and T. Clark, J. Phys. Chem. 2003 , 107 , 13743-13749 (DOI: 10.1021/jp0364506).

214. Towards a “Next Generation” NDDO-Based Semiempirical Molecular Orbital Technique , P. Winget, C. Selçuki, A. H. C. Horn, B. Martin and T. Clark, Theor. Chem. Acc. 2003 , 110 , 254-266 (DOI: 10.1007/s00214-003-0454-2).

213. Quantum Mechanics , T. Clark, in Handbook of Chemoinformatics , J. Gasteiger (Ed.), Wiley VCH, Weinheim, 2003, 3 , 947-973.

212. Phenothiazine-Pyrene Dyads: Photoinduced Charge Separation and Structural Relaxation in the CT State , N. Acar, J. Kurzawa, N. Fritz, A. Stockmann, C. Roman, S. Schneider and T. Clark, J. Phys. Chem. 2003 , 107 , 9530-9541 (DOI: 10.1021/jp036250u).

211. Does Quantum Chemistry Have a Place in Cheminformatics , T. Clark, in Molecular Informatics: Confronting Complexity , M. G. Hicks and C. Kettner (Eds.), Proceedings of the Beilstein-Institut Workshop, May 13th – 16th, 2002, Bozen, Italy. (Frankfurt am Main, July 2003) and Logos Verlag, Berlin, 2003, 193-208.

210. AM1* Parameters for Phosphorous, Sulfur and Chlorine , P. Winget, A. H. C. Horn, C. Selçuki, B. Martin, and T. Clark, J. Mol. Model. 2003 , 9 , 408-414 (DOI: 10.1007/s00894-003-0156-7).

209. Local molecular properties and their use in predicting reactivity , B. Ehresmann, B. Martin, A. H. C. Horn and T. Clark, J. Mol. Model. 2003 , 9 , 342-347 (DOI: 10.1007/s00894-003-0153-x).

208. Structures of Carbonato and Bicarbonato Complexes of Bis(1,10-phenanthroline)Zinc(II): Experiment and Theory , H. Erras-Hanauer, Z.-W. Mao, G. Liehr, T. Clark and R. van Eldik, Eur. J. Inorg. Chem. 2003 , 1562-1569 (DOI: 10.1002/ejic.200390204).

207. QM/MM docking: An evaluation for known test systems , F. Beierlein, H. Lanig, G. Schürer, A. H. C. Horn and T. Clark, Mol. Phys. , 2003 , 2003 , 2469-2480 (DOI: 10.1080/0026897031000092940).

206. Co-crystallization with acetylene. The 1:1 Complex with benzene: Crystal Growth, X-ray Diffraction and Molecular Simulations , R. Boese, T. Clark and A. Gavezotti, Helvetica Chimica Acta , 2003 , 86 , 1085-1100 (DOI: 10.1002/hlca.200390095).

205. Does Metal Ion Complexation Make Radical Clocks Run Fast? , A. H. C. Horn and T. Clark, J. Am. Chem. Soc. , 2003 , 125 , 2809-2816 (DOI: 10.1021/ja020954k).

204. The Structure and Stability of Si 60 and Ge 60 Cages : A Computational Study , Z. Chen, H. Jiao, G. Seifert, A. H. C. Horn, D. Yu, T. Clark and W. Thiel, J. Comput. Chem , 2003 , 24 , 948-953 (DOI: 10.1002/jcc.10266).

203. Molecular orbital and DFT studies on water exchange mechanisms of metal ions , Hans Erras-Hanauer, Timothy Clark and Rudi van Eldik, Coordination Chemistry Reviews , 2003 , 238-239, 233-253 (DOI: 10.1016/S0010-8545(02)00296-5).

 

2002:

202. Conformational Control of Photoinduced Charge Separation Within Phenothiazine – Pyrene Dyads , A. Stockmann, J. Kurzawa, N. Fritz, N. Acar, S. Schneider, J. Daub, R. Engl and T. Clark, J. Phys. Chem. A 2002 , 106 , 7958-7970.

201. The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase , G. Schürer, A. H. C. Horn, P. Gedeck and T. Clark, J. Phys. Chem. B 2002 , 106 , 8815-8830.

200. Amphiphilie, ein charakteristisches Reaktivitätsprinzip pi-gebundener Phosphorheterocyclen , C. Topf, T. Clark, F. W. Heinemann, H. Pritzkow and U. Zenneck, Angew. Chemie 2002 , 114 , 4221-4226 ( Ambiphilicity: A Characteristic Reactivity Principle of p-Bound Phosphorus Heterocycles , Angew. Chem, Int. Ed. Engl. 2002 , 41 , 4047-4052.).

199. Descriptors, Physical Properties and Drug-Likeness , M. Brüstle, B. Beck, T. Schindler, W. King, T. Mitchell and T. Clark, J. Med. Chem. 2002 , 45 , 3345.

198. Nature of the interaction of paramagnetic atoms (A= 4 N, 4 P, 3 O, 3 S) with pi-systems and C60: A theoretical investigation of A···C6H6 and endohedral fullerenes A@C60 , J. M. Park, P. Tarakeshwar, K. S. Kim and T. Clark, J. Chem. Phys. 2002 , 116 , 10684 (DOI: 10.1063/1.1479135).

197. Solvation Largely Accounts for the Effect of N-Alkylation on the Properties of Nickel(II/I) and Chromium(III/II) Cyclam Complexes , T. Clark, M. Hennemann, R. van Eldik and D. Meyerstein, Inorganic Chemistry 2002 , 41 , 2927-2935 (DOI: 10.1021/ic0113193).

196. Intramolecular Reactivity of pi-Coordinated P-Heterocycles: How to form Five-membered Rings out of Phosphaalkynes , P. Binger, T. Clark, F. W. Heinemann, M. Hennemann, H. Pritzkow, C. Topf and U. Zenneck, Phosphorus, Sulfur and Silicon 2002 , 177, 1523-1527 (DOI: 10.1080/10426500212211).

195. A QSPR-Approach to the Estimation of the pKHB of Six-Membered Nitrogen-Heterocycles using Quantum Mechanically Derived Descriptors , M. Hennemann and T. Clark, J. Mol. Model. 2002 , 8 , 95-101 (DOI: 10.1007/s00894-002-0075-z).

194. Excited state conformational dynamics of semiflexibly bridged electron donor-acceptor systems: a semiempirical CI-study including solvent effects , T. Clark, B. Bleisteiner and S. Schneider, J. Mol. Model. 2002 , 8 , 87-94 (DOI: 10.1007/s00894-002-0077-x).

193. Ionized Bicyclo[2.2.2]oct-2-ene: A Twisted Olefinic Radical Cation Showing Vibronic Coupling , S. F. Nelsen, L. A. Reinhardt, H. Q. Tran, T. Clark, G.-F. Chen, R. S. Pappas and F. Williams, Chem. Eur. J. 2002 , 8 , 1074-1081 (DOI: 10.1002/1521-3765(20020301)8:5<1074::AID-CHEM1074>3.0.CO;2-K).

 

2001:

192. Ground-State Tautomerism and Rotational Isomerization in 4,5-Dimethyl-2-(2′-hydroxyphenyl)imidazole in the Gas Phase and in Polar Solvents: Theoretical Study of the Aromaticity, Intramolecular Hydrogen-Bond Strength and Differential Solute-Solvent Interactions , J. L. Pérez-Lustres, M. Bräuer, M. Mosquera and T. Clark, Phys. Chem. Chem. Phys. 2001 , 41 , 3569-3579 (DOI: 10.1039/B102773P).

191. A Temperature-dependent Quantum Mechanical/Neural Net Model for Vapour Pressure , A. J. Chalk, B. Beck and T. Clark, J. Chem. Inf. Comput. Sci. 2001 , 41 , 1053.

190. SAM1 Semiempirical Calculations on the Mechanism of Cytochrome P450 Metabolism , A. H. Göller and T. Clark, J. Mol. Struct (THEOCHEM) 2001 , 541 , 263-281 (DOI: 10.1016/S0166-1280(00)00810-1).

189. Quantum Cheminformatics: An Oxymoron? (Part 2) , T. Clark in Rational Approaches to Drug Design , H.-D. Höltje and W. Sippl (Eds), Prous Science, Barcelona, 2001.

188. Quantum Cheminformatics: An Oxymoron? (Part 1) T. Clark in Chemical Data Analysis in the Large: The Challenge of the Automation Age , Martin G. Hicks (Ed.), Proceedings of the Beilstein-Institut Workshop, May 22nd – 26th, 2000, Bozen, Italy, Logos Verlag, Berlin 2000, pp. 93-104.

187. A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation , A. J. Chalk, B. Beck, and T. Clark, J. Chem. Inf. Comput. Sci. 2001, 41 , 457.

 

2000:

186. Quo Vadis, Semiempirical MO-Theory? , T. Clark, J. Mol. Struct. (THEOCHEM) , 2000, 530 , 1-10 (DOI: 10.1016/S0166-1280(00)00581-9).

185. On the Band Gap in Peptide-Helices , T. Herz, P. Otto and T. Clark, Int. J. Quant. Chem. , 2000, 79 , 120-124 (DOI: 10.1002/1097-461X(2000)79:2<120::AID-QUA7>3.0.CO;2-1).

184. QM/NN QSPR Models with Error Estimation: Vapor Pressure and logP , B. Beck, A. Breindl and T. Clark, J. Chem. Inf. Comput. Sci. , 2000, 40 , 1046-1051.

183. P6-Manganocen und P3-Cymantren: Konsequenzen des Einbaus von Phosphoratomen in Mn-Koordinierte Cyclopentadienyl-Liganden, M. Zeller, M. Hennemann, T. Clark und U. Zenneck, Angewandte Chemie , 2000, 112 , 2174-2178 (DOI: 10.1002/1521-3757(20000616)112:12<2174::AID-ANGE2174>3.0.CO;2-N).

182. New Multicentre Point Charge Models for Molecular Electrostatic Potentials from Semiempirical MO-Calculations , P. Gedeck, T. Schindler, A. Alex and T. Clark, J. Mol. Model , 2000, 6 , 452-466.

181. Sigma*-Aromaticity in Three-membered Rings , A. Göller and T. Clark, J. Mol. Model , 2000, 6 , 133-149.

180. The Mode of Action of Phospholipase A2: Semiempirical MO Calculations Including the Protein Environment , G. Schürer, H. Lanig and T. Clark, J. Phys. Chem. B , 2000, 104 , 1349-1361.

179. An Additive NDDO-Based Atomic Polarizability Model , B. Martin, P. Gedeck, T. Clark, Int. J. Quant. Chem. , 2000, 77 , 473-497 (DOI: 10.1002/(SICI)1097-461X(2000)77:1<473::AID-QUA47>3.0.CO;2-4).

 

1999:

178. Water Exchange Reactions and Hydrolysis of Hydrated Titanium(III) Ions. A Density Functional Theory Study , M. Hartmann, T. Clark and R van Eldik, J. Phys. Chem. A , 1999, 103 , 9899-9905.

177. Cation-Mediated, Substitutent-Controlled, C2-C7 Cycloaromatization of an Enyne-Allene , R. W. Saalfrank, M. Haubner, C. Deutscher, W. Bauer and T.Clark, J. Org. Chem. , 1999, 64 , 6166-6168.

176. Accurate Parametrized Variational Calculations of the Molecular Electronic Polarizability by NDDO-Based Methods , G. Schürer, P. Gedeck, M. Gottschalk and T. Clark Int. J. Quant. Chem. 1999, 75 , 17.

175. Conformational Analysis of Tetracycline using Molecular Mechanical and Semiempirical MO-Calculations , H. Lanig, M. Gottschalk, S. Schneider, and T. Clark J. Mol. Model. 1999, 5 , 46.

174. A Semiempirical QM/MM Implementation and its Application to the Absorption of Organic Molecules in Zeolites , T. Clark, A. Alex, B. Beck, P. Gedeck and H. Lanig, J. Mol. Model. 1999, 5 , 1.

173. Fast Long-Range Adiabatic Electron Transfer in a Model Polyglycine-Helix , T. Herz, P. Gedeck and T. Clark, J. Am. Chem. Soc. 1999, 121 , 1379.

172. Semiconductor Type A Photocatalysis: Role of Substrate Adsorption and the Nature of Photoreactive Surface Sites in Zinc Sulfide Catalyzed C-C Coupling Reactions , G. Hörner, P. Johne, R. Künneth, G. Twardzik, H. Roth, T. Clark und H. Kisch, Chem. Eur. J. , 1999, 5 , 208-217 (DOI: 10.1002/(SICI)1521-3765(19990104)5:1<208::AID-CHEM208>3.0.CO;2-0).

 

1998

171. Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures B. Beck, A. Horn, J. E. Carpenter, and T. Clark, J. Chem. Inf. Comput. Sci. 1998, 38 , 1214-1217.

170. The Important Role of Active Site Water in the Catalytic Mechanism of Human Carbonic Anhydrase II, M. Hartmann, K. M. Merz, Jr., R. van Eldik,and T. Clark, J.Mol.Model. 1998, 4 , 355.

169. Modern Molecular Mechanics and ab initio Calculations on Benzylic and Cyclic Delocalized Cations , B. Reindl, T. Clark and P. v. R. Schleyer, J. Phys. Chem. A 1998, 102 , 8953.

168. Synthesis, Structures, and Reactions of Highly Strained Dihydro- and Tetrahydroacepentalene Derivatives , R. Haag, F.-M. Schüngel, B Ohlhorst, T. Lendvai, H. Butenschön, T. Clark, M. Noltemeyer, T. Haumann, R. Boese and A. de Meijere, Chem. Eur. J. 1998, 4 , 1192-1200 (DOI: 10.1002/(SICI)1521-3765(19980710)4:7<1192::AID-CHEM1192>3.0.CO;2-G).

167. Stabilisation of Atomic Elements Inside C 60 , H. Mauser, T. Clark and A. Hirsch, in Electronic Properties of Novel Materials-Progress in Molecular Nanostructures , H. Kuzmany, J. Fink and M. Mehring, Eds.; American Institute of Physics: Woodbury, 1998, pp. 392-395.

166. Organophosphorus Compounds; 122. Alkylation of 1H-Phosphiranes with Triflates-Synthesis of 5 4 -1H-Phosphirenium Cations. H. Heydt, J. Hoffmann, A. Göller, T. Clark and M. Regitz, Synthesis 1998, 175-180 (https://www.thieme-connect.com/products/ejournals/abstract/10.1055/s-1998-2010).

165. Triphenylphosphonioacetylid: eine mit Isocyaniden isovalenzelektronische Spezies H. J. Bestmann, W. Frank, C. Moll, A. Pohlschmidt, T. Clark and A. Göller, Angew. Chemie 1998, 110 , 347-351 (DOI: 10.1002/(SICI)1521-3757(19980202)110:3<347::AID-ANGE347>3.0.CO;2-J).

164. Reactions of the Lithium Salts of the Tribenzylidenemethane Dianion, Diphenylacetone Dianion and Related Compounds , H. Mauser, O. Witt, T. Friedl, D. Wilhelm and T. Clark, J. Org. Chem. 1998, 63 , 959.

163. Is the calcium-ion-catalysis of biological reoxidation of reduced PQQ purely electrostatic? G. Schürer and T. Clark, J. C. S. Chem. Commun. , 1998, 257-258 (DOI: 10.1039/A707780G).

 

1997:

162. Chemistry of Convex vs. Concave Carbon: The Reactive Exterior and the Inert Interior of C 60 , H. Mauser, A. Hirsch, N. J. R. van Eikema Hommes and T. Clark, J. Mol.Model ., 1997, 3 , 415.

161. Stabilisierung von atomaren Stickstoff im Innenraum von C 60, H. Mauser, N. J. R. van Eikema Hommes, T. Clark, A. Hirsch, B. Pietzak, A. Weidienger and L. Dunsch, Angew. Chemie , 1997, 109 , 2858-2861 (DOI: 10.1002/ange.19971092407).

160. Semiempirical MO Calculations on Enzyme Reaction Mechanisms T. Clark, P. Gedeck, H. Lanig and G. Schürer, in Molecular Modeling and Dynamics of Bioinorganic Systems L. Banci and P. Comba (eds), Kluwer Academic Publishers, Dordrecht, 1997, p.307.

159. Hydration and Water Exchange of Zinc(II) Ions. Applications of Density Functional Theory M. Hartmann, T. Clark and R. v. Eldik, J. Am. Chem. Soc. , 1997, 119 , 7843.

158. Reactions of 1-Chloro-1H-phosphirenes with Nucleophiles , H. Heydt, M. Ehle, S. Haber, J. Hoffmann, O. Wagner, A. Göller, T. Clark and M. Regitz Chem. Ber. 1997, 130 , 711.

157. Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network , A. Breindl, B. Beck, T. Clark and R. C. Glen, J. Mol. Model 1997, 3 , 142.

156. 1H-Phosphiranes and -enes Invert at Phosphorus via a Turnstile Rotation , A. Göller and T. Clark, J. C. S. Chem. Commun. , 1997, 1033-1034 (DOI: 10.1039/A701788J).

155. Empirical Force Field and ab initio Calculations on Allyl Cations , B. Reindl, T. Clark and P. v. R. Schleyer J. Comput. Chem. 1997, 18 , 533-551 (DOI: 10.1002/(SICI)1096-987X(199703)18:4<533::AID-JCC7>3.0.CO;2-U).

154. Empirical Force-Field and Ab Initio Calculations on Delocalized Open Chain Cations B. Reindl, T. Clark and P. v. R. Schleyer J. Comput. Chem. 1997, 18 , 28-44 (DOI: 10.1002/(SICI)1096-987X(19970115)18:1<28::AID-JCC4>3.0.CO;2-1).

153. The Quadricyclane to Norbornadiene Radical Cation Rearrangement: An ab initio and Density Functional Study , T. Clark, Acta Chemica Scandinavica , 1997, 51 , 646-652 (10.3891/acta.chem.scand.51-0646).

152. VESPA: A New, Fast Approach to Electrostatic Potential-Derived Atomic Charges from Semiempirical Methods B. Beck, T. Clark and R. C. Glen, J. Comput. Chem. , 1997, 18 , 744-756 (DOI: 10.1002/(SICI)1096-987X(19970430)18:6<744::AID-JCC2>3.0.CO;2-S).

 

1996:

151. Opening and Closure of the Fullerene Cage in cis-1-Bisimino Adducts of C 60 : The Influence of the Addition Pattern and the Addend G. Schick, A. Hirsch, H. Mauser and T. Clark Chem. Eur. J., 1996, 2 , 935-943 (DOI: 10.1002/chem.19960020807).

150. A New Method for Empirical Force Field Calculations on Localized and Delocalized Carbocations B. Reindl, T. Clark and P. v. R. Schleyer, J Comput. Chem. 1996, 17 , 1406-1430 (DOI: 10.1002/(SICI)1096-987X(199609)17:12<1406::AID-JCC3>3.0.CO;2-O).

149. Sigma*-Aromaticity of Substituted 1H-Phosphirenium Cations and Substituted Silacyclopropenes A. Göller, H. Heydt and T. Clark, J. Org. Chem ., 1996, 61 , 5840.

148. The Photodegradation of Poly(2,6-dimethyl-1,4-phenylene oxide) – Experimental and Theoretical Studies on Model Compounds, S. Schneider, P. Gedeck, J. Harrer, F. Richter and T. Clark, J. Inf. Rec. Mats., 1996, 22 , 521.

147. On the Enhanced Stability of the Guanine-Cytosine Base-Pair Radical Cation M. Hutter and T. Clark, J. Am. Chem. Soc., 1996, 118 , 7574.

146. The Inhibition of -Chymotrypsin Predicted Using Theoretically Derived Molecular Properties . B. Beck, R. C. Glen and T. Clark, J. Mol. Graph., 1996, 14 , 130-135 (DOI:10.1016/S0263-7855(96)00041-0).

145. 1,5-Hydrogen Transfer – a Hitherto Ignored Decay Channel in the Photodegradation of poly(2,6-dimethyl-1,4-phenylene oxide) S. Schneider, P. Gedeck, J. Harrer, F. Richter and T. Clark, Chem. Phys. Lett. , 1996, 257 , 616.

144. Ab Initio Calculations on Electron-Transfer Catalysis by Metal Ions , T. Clark, Topics in Current Chemistry , Vol. 77 Electron Transfer II (Ed. J. Mattay), Springer Verlag, Heidelberg, 1996, page 1.

 

1995:

143. AM1 and PM3 Calculations on the Effect of Substituents on the Stabilities of Carbocations in the Gas Phase and in Solution. A. M. El-Nahas and T. Clark, J. Org. Chem., 1995,60, 8023 (DOI: 10.1021/jo00129a049).

142. A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges B. Beck, T. Clark und R. C. Glen, J. Mol. Model. , 1995, 1 , 176.

141. Polaron Migration in Doped Polysilanes: AM1 Calculations on the Radical Cation Si17(CH3)36+., M. Gröppel, W. Roth, and T. Clark, Advanced Materials , 1995, 7, 927 (DOI: 10.1002/adma.19950071114).

140. Functionalized Chloroenamines in Aminocyclopropane Synthesis- XVII. 3,5-Cyclopiperidine-4-carboxamides with an Unsubstituted 4-Amino Moiety – A Synthetic and Conformational Study. E. Vilsmaier, G. Milch, K. Fröhlich, U. Bergsträßer, A. R. v. Onciul and T. Clark, Tetrahedron, 1995, 51, 3507 (DOI:10.1016/0040-4020(95)00092-M).

139. Investigation of Organolithium Dimerization on Irradiated CdS Powder, M. Lorenz and T. Clark, Organometallics, 1995,14, 2570 (DOI: 10.1021/om00005a064).

138. A Combined Semiempirical MO/Neural Net Technique for Estimating 13 C Chemical Shifts , T. Clark, A. Breindl, G. Rauhut, J. Mol. Model. , 1995, 1 , 22.

 

1994:

137. Molecular Orbital Studies of Electron-Transfer Reactions, G. Rauhut and T. Clark, J. Chem. Soc. Faraday Trans. 1994, 90, 1783 (Faraday Symposium No.29) (DOI: 10.1039/FT9949001783)

136. Oxidation of Disilenes: Experimental and Theoretical Studies, K. L. McKillop, R. West, T. Clark and H. Hofmann, Zeitschrift für Naturforschung, 1994,49b, 1737 (DOI: 10.1515/znb-1994-1219).

135. The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials, B. Beck, G. Rauhut and T. Clark, J. Comput. Chem. 15 (1994) 1064 (DOI: 10.1002/jcc.540151003).

134. Model ab initio Studies on Methane Oxidation and Ethylene Epoxidation by the Peroxy Radical Complexed to the Lithium Cation: Are Peroxy Radical Complexes Active Intermediates in Biological Oxidations?, T. Clark and H. Hofmann, J. Phys. Chem., 98 (1994) 13797 (DOI: 10.1021/j100102a054).

133. Laser-induced crosslinking of siloxanes: A semiempirical molecular orbital study, W. Roth, M. Lorenz and T. Clark, Die Angewandte Molekulare Chemie, 215 (1994) 121 (DOI: 10.1002/apmc.1994.052150110).

 

1993:

132. The Conformation of 6-Morpholino-3-aza-bicyclo[3.1.0]hexane Derivatives, C. Tetzlaff, E. Vilsmaier, R. Wagemann, G. Maas, A. R. v. Onciul and T. Clark, J. C. S. Perkin II, (1993), 1901 (DOI: 10.1039/P29930001901).

131. NDDO-Based CI Methods for the Prediction of Electronic Spectra and Sum-Over-States Molecular Hyperpolarizabilities, T. Clark and J. Chandrasekhar, Israel J. Chem., 33 (1993) 435 (DOI: 10.1002/ijch.199300050).

130. A Numerical Self-Consistent Reaction Field (SCRF) Model for Ground and Excited States in NDDO-Based Methods, G. Rauhut, T. Clark and T. Steinke, J. Am. Chem. Soc., 115 (1993) 9174 (DOI: 10.1021/ja00073a036).

129. Electron Transfer Reactions: AM1 and Ab Initio Studies on Self-Exchange in p-Diaminobenzene Systems, G. Rauhut and T. Clark, J. Am. Chem. Soc., 115 (1993) 9127 (DOI: 10.1021/ja00073a031).

128. Multicenter Point Charge Model for High Quality Molecular Electrostatic Potentials from AM1 Calculations, G. Rauhut and T. Clark, J. Comput. Chem., 14 (1993) 503 (DOI: 10.1002/jcc.540140502).

127. 1,5-Dilithiated Arenes: Double Metal Bridging Verified by Three X-ray Structures and MNDO Calculations, M. Kranz, H. Dietrich, W. Mahdi, G. Müller, F. Hampel, T. Clark, R. Hacker, W. Neugebauer, A. J. Kos and P. v. R. Schleyer, J. Am. Chem. Soc., 115 (1993) 4698 (DOI: 10.1021/ja00064a034).

126. Molecular Orbital Studies of Enzyme Mechanisms II: The Catalytic Oxidation of Alcohols by Liver Alcohol Dehydrogenase, A. Ritter von Onciul and T. Clark, J. Comput. Chem., 14 (1993) 392 (DOI: 10.1002/jcc.540140403).

 

1992:

125. Catalysis of the Ring Opening and Isomerization of Cyclopropane by Complexation with Metal Radical Cations: an ab initio Study, A. Alex and T. Clark, J. Am. Chem. Soc., 114 (1992) 10897 (DOI: 10.1021/ja00053a028).

124. N-Methyl-B-mesityl-dibenzo-1,4-azaborine: The First Experimental Structure of a 1-4-Azaborine, M. Kranz, F. Hampel and T. Clark, J. C. S. Chem. Comm., (1992), 1247 (DOI: 10.1039/C39920001247).

123. Azaborines: An Ab Initio Study, M. Kranz and T. Clark, J. Org. Chem., 57 (1992) 5492 (DOI: 10.1021/jo00046a035).

122. An Authentic ortho-Quinodimethane Radical Anion, M. Lorenz, T. Clark, P. v. R. Schleyer, K. Neubauer and G. Grampp, J. C. S. Chem. Comm., (1992) 719 (DOI: 10.1039/C39920000719 ).

121. A Model Molecular Orbital Study of the Cleavage of Peptides by Carboxypeptidase A, A. Alex and T. Clark, J. Comput. Chem., 13 (1992) 704 (DOI: 10.1002/jcc.540130605).

120. Catalysis of Ethylene Dimerization by Complexation with Metal Radical Cations: An ab Initio Study, A. Alex and T. Clark, J. Am. Chem. Soc., 114 (1992) 506 (DOI: 10.1021/ja00028a016).

 

1991:

119. Ab Initio Simulation of Electron-Transfer Reactions: The Reaction of Alkali-Metal Atoms with Ethylene, E. Haensele and T. Clark, Zeitschrift für Physikalische Chemie, 171 (1991) 21 (DOI: 10.1524/zpch.1991.171.Part_1.021).

118. Allylborane and Its Isomers. An ab Initio Study of the C3BH7 Potential Energy Surface, the Barier to 1,3-Shifts in Allylboranes, and Nonclassical Boracyclobutane, Cyclopropylborane, and Vinylborane Structures, M. Bühl, P. v. R. Schleyer, M. A. Ibrahim, and T. Clark, J. Am. Chem. Soc. 113 (1991) 2466 (DOI: 10.1021/ja00007a018).

117. Electrostatic Catalysis of Oxidation Reactions by Metal Cations: An ab Initio Study, H. Hofmann and T. Clark, J. Am. Chem. Soc. 113 (1991) 2422 (DOI: 10.1021/ja00007a011).

 

1990:

116. Can We Predict Reactivity Using Molecular Orbital Calculations?, T. Clark, J. Chem. Inform. Comp. Sci.,30 (1990) 373 (DOI: 10.1021/ci00068a005).

115. A cautionary Note on the Use of the Frozen-Core Approximation for Correlation Energy Calculations Involving Alkali Metals, H. Hofmann, E. Haensele and T. Clark, J. Comput. Chem.,11 (1990) 1147 (DOI: 10.1002/jcc.540111005).

114. Lithium-Ion-Catalyzed Epoxidation by Triplet Dioxygen: An ab initio Study, H. Hofmann und T. Clark, Angew. Chemie Int. Ed., 29 (1990) 648-50 (DOI: 10.1002/anie.199006481).

113. The Electronic Properties of Sulfur-Containing Substituents and Molecules: An ab initio Study, T. Clark, NATO ASI Series C, Sulfur-Centered Reactive Intermediates in Chemistry and Biology, K.-D. Asmus und C. Chatiglioglu (Eds), (1990) 13 (10.1007/978-1-4684-5874-9_3).

112. MO- and Force-Field Calculations in Organosulfur Chemistry, T. Clark, NATO ASI Series C, Sulfur-Centered Reactive Intermediates in Chemistry and Biology, K.-D. Asmus und C. Chatiglioglu (Eds), (1990) 1 (DOI: 10.1007/978-1-4684-5874-9_1).

 

1989:

111. The Solvent Effect on the Electronic Nature of 1,3-Dipoles: An Ab Initio SCRF Study, T. Steinke, E. Haensele and T. Clark, J. Am. Chem. Soc.,c111 (1989) 9107 (DOI: 10.1021/ja00207a021).

110. Enhanced Hyperconjugation and Facile 1,2-Halogen Shifts in Metal Cation Complexes of 2-Halogenoalkyl Radicals: an ab initio Study, A. von. Onciul and T. Clark, J. C. S. Chem. Comm., (1989) 1082 (DOI: 10.1039/C39890001082).

109. Catalysis of Closed-Shell Reactions by Complexation with Metal Radical Cations, T. Clark, J. Am. Chem. Soc., 111 (1989) 761 (DOI: 10.1021/ja00184a071).

 

1988:

108. Molecular Orbital and Force-Field Calculations for Structure and Energy Predictions , T. Clark, Physical Property Prediction in Organic Chemistry, C. Jochum, M. G. Hicks and J. Sunkel (Eds.), Springer Verlag, Berlin/Heidelberg, 1988 (DOI: 10.1007/978-3-642-74140-1_9).

107. A Natural Bond Orbital Analysis of the Bonding in Solvated Electrons Within a Localised Electron Model, A. E. Reed and T. Clark, J. C. S. Faraday Disc., 85 (1988) 365 (DOI: 10.1039/DC9888500365).

106. Facile Conversion of Chloromethylated Polystyrene to the Lithium or Potassium Derivatives, B. Brix and T. Clark, J. Org. Chem., 53(1988) 3365 (DOI: 10.1021/jo00249a047).

105. Twisting in Alkyl Substituted Olefin Cation Radicals, T. Clark and S. F. Nelsen, J. Am. Chem. Soc., 110 (1988) 868 (DOI: 10.1021/ja00211a028).

104. Relative Ineffectiveness of Longicyclic Three-Ribbon Interactions in Dications. Rearrangement Products of Benzobarrelene Dications: An MNDO and Experimental Study, K. Schötz, T. Clark and P. v. R. Schleyer, J. Am. Chem. Soc., 110 (1988) 1394 (DOI: 10.1021/ja00213a011).

103. Odd Electron Sigma Bonds, T.Clark, J. Am. Chem. Soc., 110 (1988) 1672 (DOI: 10.1021/ja00214a003).

 

1987:

102. An Evaluation of the Performance of Diffuse Function-Augmented Basis Sets for the Second Row Elements Na -Cl, G. W. Spitznagel, T. Clark, P. v. R. Schleyer and W. J. Hehre, J. Comput. Chem., 8 (1987) 1109 (DOI: 10.1002/jcc.540080807).

101. 1,3-Shifts in Olefin Radical Cations: An ab initio Study, T.Clark, J. Am. Chem. Soc., 109 (1987) 6838 (DOI: 10.1021/ja00256a042).

100. Optical Absorption Spectra of Tetraalkyl Olefin Cation Radicals, T. Clark, M. F. Teaseley, S. F. Nelsen and H. Wynberg, J. Am. Chem. Soc., 109 (1987) 5719 (DOI: 10.1021/ja00253a025).

99. Ab initio Localized Electron Calculations on Solvated Electrons, T. Clark and G. Illing, J. Am. Chem. Soc., 109 (1987) 1013 (DOI: 10.1021/ja00238a006).

98. The Mechanism of Directed Second Lithiation: Detection of Short Proton-Lithium Separations by 7Li-1H HOESY, W. Bauer, T. Clark and P. v. R. Schleyer, J. Am. Chem. Soc., 109 (1987) 970 (DOI: 10.1021/ja00238a002).

 

1986:

97. Radical Addition to Olefin-Metal Cation Complexes, T. Clark, J. C. S. Chem. Comm., (1986) 1774 (DOI: 10.1039/C39860001774).

96. The Most Stable SiH3Li Structure is Inverted, P. v. R. Schleyer and T. Clark, J. C. S. Chem. Comm., (1986) 1371 (DOI: 10.1039/C39860001371).

95. Dihydroacepentalenediide, the Dianion of Acepentalene, T. Lendvai, T. Friedl, H. Buttenschön, T. Clark and A. de Meijere, Angew. Chemie Int. Ed., 25 (1986) 719-720 (DOI: 10.1002/anie.198607191).

93. The esr Spectra and Spin Distributions of Benzobarrelene Radical Cations, T. Clark, J. L. Courtneidge, A. G. Davies and K. Schötz, J. C. S. Chem. Comm., (1986) 547 (DOI: 10.1039/C39860000547).

92. Bonding Principles in Radical Reactions , T. Clark, ACS Petroleum Division Preprints,”Advances in Free Radical Chemistry”, 1986.

91. Sigma and Pi Effects in Radicals, T. Clark, NATO ASI Series C, “Substituent Effects in Radical Chemistry” , H. G. Viehe, R. Merenyi and Z. Janousek, Eds., D. Reidel Publishing Co., Amsterdam, 1986, 49.68 (ISBN: 978-94-010-8614-1 (Print) 978-94-009-4758-0 (Online)).

90. Protonated-Halogenoethyl Radicals, T. Clark and M. C. R. Symons, J. C. S. Chem. Comm., (1986) 96 (DOI: 10.1039/C39860000096).

89. 1,2-Dilithioethylene Isomers and their Mechanisms of Interconversion: An ab initio Study, P. v. R. Schleyer, E. Kaufmann, A. J. Kos, T. Clark and J. A. Pople, Angew. Chemie Int. Ed., 25 (1986) 169-170 (DOI: 10.1002/anie.198601691).

88. N-(1-Acyloxyalkyl)hetroaryliumsalze in der Synthese III: Intramolkulare ortho-Acylierung einiger N-heteroaromatischer Ringsysteme, E. Anders, H. G. Boldt, R. Fuchs, T. Clark and T.Gaßner, Chem. Berichte, 119 (1986) 279 (DOI: 10.1002/cber.19861190125).

87. Dilithium Pentalenide, D. Wilhelm, T. Clark and P. v. R. Schleyer, Organometallic Synthesis, 3 (1986) 358 (DOI:10.1016/B978-0-444-42607-9.50096-6).

 

1985:

86. Matrix Interactions for Radical Cations: Theoretical and Experimental Results for the Trichlorofluoromethane Matrix Illustrated by 19F Coupling for Me2Se Radical Cations, T. Clark, A. Hasegawa and M. C. R. Symons, Chem. Phys. Lett., 116 (1985) 79 (DOI:10.1016/0009-2614(85)80129-9).

85. N-(1-Acyloxyalkyl)hetroaryliumsalze IV: Konformationskontrollierte Deprotonierung, E. Anders, T. Clark, A. Stankowiak, H. G. Boldt and R. Fuchs, Bull. Chim. Soc. Belg., 94 (1985) 485.

84. The Structure of a 10-Electron “Dianion”: Dilithium Pentalenide, J. J. Stezowski, H. Hoier, D. Wilhelm, T. Clark and P. v. R. Schleyer, J. C. S. Chem. Comm., (1985) 1263 (DOI: 10.1039/C39850001263).

83. Transition Structures for Additions of LiH and MeLi to Ethylene and Acetylene, K. N. Houk, N. G. Rondan, P. v. R. Schleyer, E. Kaufmann and T. Clark, J. Am. Chem. Soc., 107 (1985) 2821 (DOI: 10.1021/ja00295a053).

82. Some Cyclic C9H6 Isomers and their Potential Trefoil Aromaticity, R. W. Alder, J. C. Petts and T. Clark, Tetrahedron Letters, (1985) 1585 (DOI:10.1016/S0040-4039(00)98558-7).

81. Remarkable Structures of C2B2H4 Isomers, P. H. M. Budzelaar, K. Krogh-Jespersen, T. Clark and P. v. R. Schleyer, J. Am. Chem. Soc., 107 (1985) 2773 (DOI: 10.1021/ja00295a033).

80. 8,8′-Bi(8-azabicyclo[3.2.1]octane) and its Oxidized Forms, S. F. Nelsen, G. T. Cunkle, D. H. Evans, K. J. Haller, M. Kuftory, B. Kirste, H. Kurreck and T. Clark, J. Am. Chem. Soc., 107(1985) 3829 (DOI: 10.1021/ja00299a013).

79. On the Reduction of Chloroalkanes by Alkali Metals: A Model ab initio Study, T. Clark and G. Illing, J. C. S. Chem. Comm., (1985) 529 (DOI: 10.1039/C39850000529).

78. The Diphosphine Radical Cation, P2H4, T.Clark, J. Am. Chem. Soc., 107 (1985) 2597 (DOI: 10.1021/ja00295a005).

77. On the Nature of the “Cycloheptatrienyl Trianion”: The Decisive Importance of Counterion Stabilization in Polymetallated “Carbanion” Systems, P. v. R. Schleyer, D. Wilhelm and T. Clark, J. Organomet. Chem., 281 (1985) C17 (DOI:10.1016/0022-328X(85)87127-8).

76. Effects of Boron Substituents in Borirenes, Boriranes, and Boranes; The Energies of B-X Bonds, P. H. M. Budzelaar, A. J. Kos, T. Clark and P. v. R. Schleyer, Organometallics, 3 (1985) 429 (DOI: 10.1021/om00122a001).

75. Double Lithium Bridging: The Structure of 1,4-Dilithio-1,4-diphenyl-cis-2-butene, D. Wilhelm, T. Clark, P. v. R. Schleyer, H. Dietrich and W. Mahdi, J. Organomet. Chem., 280 (1985) C6 (DOI:10.1016/0022-328X(85)87074-1).

 

1984:

74. Dilithium Tribenzylidenemethane – 2TMEDA: The First X-Ray Structure of a Y-Conjugated Trimethylenemethane Dianion Derivative, D. Wilhelm, H. Dietrich, T. Clark, W. Mahdi, A. J. Kos and P. v. R. Schleyer, J. Am. Chem. Soc., 106 (1984) 7279 (DOI: 10.1021/ja00335a088).

73. The Influence of Carbanion Orbital Orientation and Charge Distribution on the Structures of Polylithium Compounds, P. v. R. Schleyer, A. J. Kos, D. Wilhelm, T. Clark, G. Boche, G. Decker, H. Erzrodt, H. Dietrich and W. Mahdi, J. C. S. Chem. Comm., (1984) 1495 (DOI: 10.1039/C39840001495).

72. The Nature of the Counterion in Butyllithium/Potassium t-Alkoxide Reaction Mixtures: An esr Study, D. Wilhelm, T. Clark, P. v. R. Schleyer, J. L. Courtneidge and A. G. Davies, J. Organomet. Chem., 273(1984) C1 (DOI:10.1016/0022-328X(84)80513-6).

71. Structure of a “Y-Conjugated” Dilithium Salt of an α,α′-Keto Dianion: 1,3-Dilithiodibenzyl Ketone-(Me2NCH2CH2NMe2)2, H. Dietrich, W. Mahdi, D. Wilhelm, T. Clark and P. v. R. Schleyer, Angew. Chemie Int. Ed., 23 (1984) 621-622 (DOI: 10.1002/anie.198406211).

70. The ab initio Calculation of the Structure of 1,3-Dilithioacetone, A. J. Kos, T. Clark and P. v. R. Schleyer, Angew. Chemie Int. Ed., 23 (1984) 620-621 (DOI: 10.1002/anie.198406201).

69. Radical Anions in Condensed Phases, T. Clark, J. C. S. Faraday Discussions, 78 (1984) 203 (DOI: 10.1039/DC9847800203).

68. The Pentalene Radical Anion, D. Wilhelm, J. L. Courtneidge, T. Clark and A. G. Davies, J. C. S. Chem. Comm., (1984) 811 (DOI: 10.1039/C39840000810).

67. Theoretical Study of the Carbenoid CH2FLi: Structures and Energies of the Stable Configurations and Transition States, B. T. Luke, J. A. Pople, P. v. R. Schleyer and T. Clark, Chem. Phys. Lett., 102 (1984) 148 (DOI:10.1016/0009-2614(83)87382-5).

66. The Structures and Stabilities of -Hetero-Substituted Organolithium and Organosodium Compounds, P. v. R. Schleyer, T. Clark, A. J. Kos, G. W. Spitznagel, C. Rohde, D. Arad, K. N. Houk and N. G. Rondan, J. Am. Chem. Soc., 106 (1984) 6467 (DOI: 10.1021/ja00334a001).

65. Substituent Effects on the Geometries and Energies of Cyclopropanes and the Corresponding 2-Propyl Derivatives, T. Clark, G. W. Spitznagel, R. Klose and P. v. R. Schleyer, J. Am. Chem. Soc., 106 (1984) 4412 (DOI: 10.1021/ja00328a020).

64. The Oxirane Radical Cation, T. Clark, J. C. S. Chem. Comm., (1984) 666 (DOI: 10.1039/C39840000666).

63. Ring Opening of a Bicyclo[3.3.0]octadienyl Dianion, D. Wilhelm, T. Clark, P. v. R. Schleyer and A. G. Davies, J. C. S. Chem. Comm., (1984) 558 (DOI: 10.1039/C39840000558).

62. Dimerization Energies of Lithium Compounds with First Row Substituents, E. Kaufmann, T. Clark and P. v. R. Schleyer, J. Am. Chem. Soc., 106 (1984) 1856 (DOI: 10.1021/ja00318a061).

60. Y-Conjugated Dianions: A Comparison Between the 1,1-Dibenzylideneethylene and Diphenylacetone-derived Dianions, D. Wilhelm, T. Clark and P. v. R. Schleyer, J. C. S. Perkin II, (1984) 915 (DOI: 10.1039/P29840000915).

61. On the Stability of Trimethylenemethane Dications, K. Schötz, T. Clark, H. Schaller and P. v. R. Schleyer, J. Org. Chem., 49 (1984) 733 (DOI: 10.1021/jo00178a041).

59. The Electron Spin Resonance Spectrum of the Biphenyl Radical Cation, J. L. Courtneidge, A. G. Davies, T. Clark and D. Wilhelm, J. C. S. Perkin II , (1984) 1197 (DOI: 10.1039/P29840001197).

58. Dissociative Electron Capture by Chloromethane in Condensed Phases, T. Clark, J. C. S. Chem. Comm., (1984) 93 (DOI: 10.1039/C39840000093).

57. Reactions of Polyanions Derived from Alkyl Benzenes, D. Wilhelm, T. Clark, P. v. R. Schleyer, J. L. Courtneidge and A. G. Davies, J. Am. Chem. Soc.,106 (1984) 361 (DOI: 10.1021/ja00314a020).

 

1983:

56. Transition Structure for the Reaction of a Carbenoid, CH2LiF, with Ethylene, J. Mareda, N. Rondan, K. N. Houk, T. Clark and P. v. R. Schleyer, J. Am. Chem. Soc., 105 (1983) 6997 (DOI: 10.1021/ja00361a061).

55. “The Stereochemistry of the Dibenzylidene-Ethylene Dianion , D. Wilhelm, T. Clark and P. v. R. Schleyer, Tetrahedron Letters , (1983) 3985 (DOI:10.1016/S0040-4039(00)88243-X).

54. Measurement of the Rotational Barrier of a Tetraalkylhydrazine Radical Cation , S. F. Nelsen, G. T. Cunkle, D. H. Evans and T. Clark, J. Am. Chem. Soc. , 105 (1983) 5928 (DOI: 10.1021/ja00356a043).

53. CLi5, CLi6 and the Related Effectively Hypervalent First Row Molecules, CLi5-nHn and CLi6-nHn , P. v. R. Schleyer, E.-U. Würthwein, E. Kaufmann, T. Clark and J .A. Pople, J. Am. Chem. Soc ., 105 (1983) 5930 (DOI: 10.1021/ja00356a045).

52. Allyllithium, Allylsodium and Allylmagnesium Hydride: Geometries and Bonding. A Comparative ab initio Study , T. Clark, C. Rohde and P. v. R. Schleyer, Organometallics , 2 (1983) 1344 (DOI: 10.1021/om50004a015).

51. Beta-Substituted Cyclopropyl Radicals , T. Clark, A. J. Kos, P. v. R. Schleyer, W. P. Cofina, W. H. de Wolf, and F. Bickelhaupt, J. C. S. Chem. Comm ., (1983) 685 (DOI: 10.1039/C39830000685).

50. The Mechanism of Hydroboration in Ether Solvents. A Model ab initio Study , T. Clark, D. Wilhelm and P. v. R. Schleyer, J. C. S. Chem. Comm ., (1983) 606 (DOI: 10.1039/C39830000606).

49. Regioselektive Metallierung von Aromaten II. Zweitmetallierung von 1-Lithionaphthalin und 9-Lithioanthracen, W. Neugebauer, T. Clark and P. v. R. Schleyer, Chem. Berichte , 116 (1983) 3283 (DOI: 10.1002/cber.19831161003).

48. Three Electron Bonds III. Phosphorus and Chlorine Sigma* Radical Cations , T. Clark, J. Comput. Chem ., 4 (1983) 404 (DOI: 10.1002/jcc.540040316).

47. Carbon-Metal Bond Homolysis in 1,2-Dimetallo-organic Compounds , D. Wilhelm, T. Clark, J. L. Courtneidge and A. G. Davies, J. C. S. Chem. Comm. , (1983) 213 (DOI: 10.1039/C39830000213).

46. Radical Anion Reactions in 1-Butyl-Lithium-Potassium-t-Pentyl Oxide Mixtures , D. Wilhelm, T. Clark and P. v. R. Schleyer, J. C. S. Chem. Comm. , (1983) 211 (DOI: 10.1039/C39830000211).

45. Efficient Diffuse Function-Augmented Basis Sets for Anion Calculations III. The 3-21+G Basis Set for the Elements Li-F , T. Clark, J. Chandrasekhar, G. W. Spitznagel and P. v. R. Schleyer, J. Comput. Chem ., 4 (1983) 294 (DOI: 10.1002/jcc.540040303).

44. Das Tribenzylidenmethan Dianion , D. Wilhelm, T. Clark, P. v. R. Schleyer, K. Buck and G. Boche, Chem. Berichte , 116 (1983) 1669 (DOI: 10.1002/cber.19831160441).

43. The Metallation-Elimination Reaction II. Monocyclic Anions and Polyanions , D. Wilhelm, T. Clark, T. Friedl and P. v. R. Schleyer, Chem. Berichte , 116 (1983) 751 (DOI: 10.1002/cber.19831160232).

 

1982:

42. Polymethylenebiphenyl Polyanions by Metallation-Elimination, D. Wilhelm, T. Clark and P. v. R. Schleyer, Tetrahedron Letters , (1982) 4077 (DOI:10.1016/S0040-4039(00)88351-3).

41. Y vs. Cyclic Delocalization in Small Ring Dications and Dianions, T. Clark, D. Wilhelm and P. v. R. Schleyer, Tetrahedron Letters , (1982) 3547 (DOI:10.1016/S0040-4039(00)87665-0).

40. (CH2LiF)2: The Effect of Dimerisation on the Structure and Dissociation Energy of Carbenoids , C. Rohde, T. Clark, E. Kaufmann and P. v. R. Schleyer, J. C. S. Chem. Comm. , (1982) 882 (DOI: 10.1039/C39820000882).

39. Silyl Halide Radical Anions , T. Clark, J. C. S. Perkin II , (1982) 1267 (DOI: 10.1039/P29820001267).

38. Stabilization of Methyl Anions by First Row Substituents. The Superiority of Diffuse Function-Augmented Basis Sets for Anion Calculations , G. W. Spitznagel, T. Clark, J. Chandrasekhar and P. v. R. Schleyer, J. Comput. Chem ., 3 (1982) 363 (DOI: 10.1002/jcc.540030311).

37. Three Electron Bonds II: SS and SCl Three Electron Bonds , T. Clark, J. Comput. Chem ., 3 (1982) 112 (DOI: 10.1002/jcc.540030116).

 

1981:

36. The Relationship Between the Energies of Carbanions, R , and their Lithiated Counterparts, RLi. An ab initio Study , P. v. R. Schleyer, J. Chandrasekhar, A. J. Kos, T. Clark and G. W. Spitznagel, J. C. S. Chem. Comm. , (1981) 882 (DOI: 10.1039/C39810000882).

35. Synthesis and Structure of the First Bis-geminally Donor-Acceptor Substituted Allenes , R. Weiß, H. Wolf, U. Schubert and T. Clark, J. Am. Chem. Soc. , 103 (1981) 6142 (DOI: 10.1021/ja00410a027).

34. Alternative Mechanisms for Cyanide Anion Exchange with Acetonitrile , J. G. Andrade, T. Clark, J. Chandrasekhar and P. v. R. Schleyer, Tetrahedron Letters , (1981) 2975 (DOI:10.1016/S0040-4039(01)81798-6).

33. The Structures of -Lithiomethanol and -Lithiomethylamine: An ab initio Study , T. Clark, P. v. R. Schleyer, K. N. Houk and N. G. Rondan, J. C. S. Chem. Comm ., (1981) 579 (DOI: 10.1039/C39810000579).

32. Methyl and Silyl Halide Radical Anions: An ab initio Study , T. Clark, J. C. S. Chem. Comm. , (1981) 515 (DOI: 10.1039/C39810000515).

31. Three Electron Bonds I: The H 2 SSH 2 Radical Cation , T. Clark, J. Comput. Chem. , 2 (1981) 261 (DOI: 10.1002/jcc.540020307).

30. Conformational Preferences of 34 Valence Electron A 2 X 4 Molecules. An ab initio Study of B 2 F 4 , B 2 Cl 4 , N 2 O 4 and C 2 O 4 2– , T. Clark and P. v. R. Schleyer, J. Comput. Chem ., 2 (1981) 20 (DOI: 10.1002/jcc.540020106).

 

1980:

29. A Theoretical Evaluation of the Synergetic Capto-Dative Stabilisation of Free Radicals , D. Crans, T. Clark and P. v. R. Schleyer, Tetrahedron Letters , (1980) 3681 (DOI:10.1016/S0040-4039(00)78744-2).

28. 7 Li 13 C NMR Coupling Constants and the Nature of the C-Li Bond , T. Clark, J. Chandrasekhar and P. v. R. Schleyer, J. C. S. Chem. Comm ., (1980) 672 (DOI: 10.1039/C39800000672).

27. Thermochemistry of Bridged-Ring Substances. Enthalpies of Formation of 1-, 3-, and 4-Diamantanol and of Diamantanone , T. Clark, T. Knox, M. A. McKervey and H. Mackle, J. C. S. Perkin II , (1980) 1686 (DOI: 10.1039/P29800001686).

26. Electrophilic Aromatic Substitution in Cyclopropenium Ions , T. Clark and R. Weiß, J. Org. Chem. , 45 (1980) 1790 (DOI: 10.1021/jo01298a010).

25. The Deuterium Isotope Effect on the esr Spectrum of Annulene Radicals: A Reappraisal , T. Clark, J. Chandrasekhar, P. v. R. Schleyer and M. Saunders, J. C. S. Chem. Comm., (1980) 265 (DOI: 10.1039/C39800000265).

24. Substituent Stabilization of Methyl Anions , T. Clark, H. Körner and P. v. R. Schleyer, Tetrahedron Letters 21, (1980) 743 (DOI:10.1016/S0040-4039(00)71461-4).

23. The Isomeric Structures of SiH 2 LiF , T. Clark and P. v. R. Schleyer, J. Organomet. Chem. , 191 (1980) 347 (DOI:10.1016/S0022-328X(00)81063-3).

22. Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An ab initio Study , Y. Apeloig, T. Clark, A. J. Kos, E. D. Jemmis and P. v. R. Schleyer, Israel J. Chem ., 20 (1980) 43 (DOI: 10.1002/ijch.198000051).

 

1979:

21. The Carbenoid, CCl3Li, Eschews Tetrahedral Structures , T. Clark and P. v. R. Schleyer, J. Am. Chem. Soc. , 101 (1979) 7747 (DOI: 10.1021/ja00520a036).

20. The Chemical Generation of Excited State Radicals: Succinimidoyl , T. Clark, J. Am. Chem. Soc. , 101 (1979) 7746 (DOI: 10.1021/ja00520a035).

19. Isomeric Structures of the Carbenoid CHF2Li , T. Clark and P. v. R. Schleyer, Tetrahedron Letters , (1979) 4963 (DOI:10.1016/S0040-4039(01)86762-9).

18. Stabilization of Methyl Cations by Second Row Substituents , T. Clark and P. v. R. Schleyer, Tetrahedron Letters , (1979) 4641 (DOI:10.1016/S0040-4039(01)86671-5).

17. The Structure of the Carbenoid CH2FLi: ab initio Calculations , T. Clark and P. v. R. Schleyer, J. C. S. Chem. Comm. , (1979) 883 (DOI: 10.1039/C39790000883).

16. A Proposal for the Mechanism of Inversion of Alkyl Lithiums , T. Clark, P. v. R. Schleyer and J. A. Pople, J. C. S. Chem. Comm ., (1979) 137 (DOI: 10.1039/C39780000137).

15. Saturated Hydrocarbons , T. Clark and M. A. McKervey, in Comprehensive Organic Chemistry , D. H. R. Barton and W. D. Ollis, Eds., Pergamon Press, Oxford, 1979, Volume 1, Chapter 2.

14. Thermochemistry of Bridged-Ring Substances. Enthalpies of Formation of Some Diamondoid Hydrocarbons and Perhydrotriquinacene. Comparisons with Data from Empirical Force-Field Calculations , T. Clark, T. Knox, M. A. McKervey, H. Mackle and J. J. Rooney, J. Am. Chem. Soc. , 101 (1979) 2404 (DOI: 10.1021/ja00503a028).

 

1978:

13. Hydroboration: An ab initio Study of the Reaction of BH 3 with Ethylene , T. Clark and P. v. R. Schleyer, J. Organomet. Chem , 156 (1978) 191 (DOI:10.1016/S0022-328X(00)84876-7).

12. A Comment on “A Structural Analogy Between ‘Fly-Over-Bridge’ Metal Complexes and Organic Dications” , T. Clark and P. v. R. Schleyer, Nouveau J. de Chimie , 2 (1978) 665.

11. C4Li4, Tetralithiotetrahedran? , G. Rauscher, T. Clark, D. Poppinger and P. v. R. Schleyer, Angew. Chemie , 90 (1978) 306 ( Int. Ed. Engl ., 17 , 276 (DOI: 10.1002/anie.197802762)).

10. The ab initio Structure of Allyl Lithium , T. Clark, E. D. Jemmis, P. v. R. Schleyer, J. S. Binkley and J. A. Pople, J. Organomet. Chem. , 150 (1977) 1 (DOI:10.1016/S0022-328X(00)85542-4).

9. Heat Capacity and Thermodynamic Properties of Diamantane from 5 to 540K , E. F. Westrum, jr., M. A. McKervey, J. T. S. Andrews, R. C. Fort, jr. and T. Clark, J. Chem. Thermodynamics , 10 (1978) 959 (DOI:10.1016/0021-9614(78)90057-5).

 

1977:

8. Order-Disorder Transitions in Some Substituted Adamantanes , T. Clark, T. Knox, H. Mackle and M. A. McKervey, J. C. S. Faraday I , 73 (1977) 1224 (DOI: 10.1039/F19777301224).

 

1976:

7. The Methylenecycloheptatrienyl Dianion , T. Clark and P. v. R. Schleyer, J. C. S. Chem. Comm. , (1976) 798 (DOI: 10.1039/C39760000798).

 

1975:

6. Calorimetric Evaluation of the Enthalpies of Formation of Some Bridged-Ring Hydrocarbons. Comparisons with Data from Empirical Force-Field Calculations , T. Clark, T. Knox, H. Mackle and M. A. McKervey, J. Am. Chem. Soc. , 97 (1975) 3835 (DOI: 10.1021/ja00846a055).

5. Heats of Sublimation of Some Caged Hydrocarbons by a Temperature Scanning Technique , T. Clark, T. Knox, H. Mackle, M. A. McKervey and J. J. Rooney, J. C. S. Faraday I , 71 (1975) 2107 (DOI: 10.1039/F19757102107).

4. The Heat of Formation of Perhydrotriquinacene and a Comment on the Strain Energy of Dodecahedrane , T. Clark, H. Mackle, T. Knox and M. A. McKervey, J. C. S. Chem. Comm. , (1975) 666 (DOI: 10.1039/C39750000666).

 

1974:

3. Pre-Melting Transitions in Caged Hydrocarbons, a General Theory of Disorder in Plastic Crystals , T. Clark, H. Mackle, M. A. McKervey and J. J. Rooney, J. C. S. Faraday I , 170 (1974) 1279 (DOI: 10.1039/F19747001279).

 

1973:

2. Splitting Effect of added Diamantan-4-ol on the First Pre-Melting Transition of Diamantane , T. Clark, H. Mackle, M. A. McKervey and J. J. Rooney, J. C. S. Chem. Comm. , (1973) 7 (DOI: 10.1039/C3973000007B).

 

1972:

1. Diamantane Derivatives, a New Series of Plastic Crystals, T. Clark, D. E. Johnston, H. Mackle and M. A. McKervey, J. C. S. Chem. Comm., (1972) 1042-1043 (DOI: 10.1039/C39720001042).