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Results 1 to 25 of 1755

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Valence-bond model for silicon force fieldsHUANG-XIN WANG; MESSMER, R. P.Physical review. B, Condensed matter. 1990, Vol 41, Num 8, pp 5306-5311, issn 0163-1829Article

Variational particle number approach for rational compound designANATOLE VON LILIENFELD, O; LINS, Roberto D; ROTHLISBERGER, Ursula et al.Physical review letters. 2005, Vol 95, Num 15, pp 153002.1-153002.4, issn 0031-9007Article

Energetics of fullerenes with octagonal ringsFOWLER, P. W; MITCHELL, D; SEIFERT, G et al.Fullerene science and technology. 1997, Vol 5, Num 4, pp 747-768, issn 1064-122XArticle

Molecular mechanics parametersALLINGER, N. L; XUEFENG ZHOU; BERGSMA, J et al.Journal of molecular structure. Theochem. 1994, Vol 312, Num 1, pp 69-83, issn 0166-1280Article

Solution conformations of β,β-trehalose and its C-disaccharide analog from optical rotationDUDA, C. A; STEVENS, E. S.Journal of the American Chemical Society. 1993, Vol 115, Num 18, pp 8487-8488, issn 0002-7863Article

Polymer modeling: Where has it been and where is it going?RIGBY, David; EICHINGER, B. E.Die Makromolekulare Chemie. Macromolecular symposia. 2003, pp 47-56, issn 0258-0322, isbn 3-527-30705-2, 10 p.Conference Paper

Force field at transition metal surfacesMORAITIS, G; MOKRANI, A; DEMANGEAT, C et al.Surface science. 1995, Vol 331-333, pp 1062-1069, issn 0039-6028, bConference Paper

Attractive steric interactions within molecules. The masking of effects in meta-disubstituted benzenes by buttressed repulsive interactionsANDERSON, J. E; BRU-CAPDEVILLE, V; KIRSCH, P. A et al.Journal of the Chemical Society. Chemical communications. 1994, Num 9, pp 1077-1078, issn 0022-4936Article

Conformation analysis of vitamin D3 derivatives by molecular mechanics. II: 1α,25-dihydroxyvitamin D3 and analoguesMOSQUERA, R. A; RIOS, M. A; TOVAR, C. A et al.Journal of molecular structure. 1989, Vol 213, pp 297-307, issn 0022-2860, 11 p.Article

Conformational studies of bacterial peptidoglycan: structure and stereochemistry of N-acetyl-β-D-glucosamine and N-acetyl-β-D-muramic acidYADAV, P. N. S; RAI, D. K; YADAV, J. S et al.Journal of molecular structure. 1989, Vol 194, pp 19-31, issn 0022-2860, 13 p.Article

Conformational calculations on sandalwood odour molecules. II: Force field investigations on (3-santalol)BEYER, A; WOLSCHANN, P; BECKER, A et al.Flavour and fragrance journal. 1988, Vol 3, Num 4, pp 173-177, issn 0882-5734Article

Conformational dynamics in nitrogen-fused azabicyclesBELOSTOTSKII, Anatoly M; MARKEVICH, Elena.Journal of organic chemistry. 2003, Vol 68, Num 8, pp 3055-3063, issn 0022-3263, 9 p.Article

ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximationFDEZ GALVAN, I; SANCHEZ, M. L; MARTIN, M. E et al.Computer physics communications. 2003, Vol 155, Num 3, pp 244-259, issn 0010-4655, 16 p.Article

Oniom-XS: an extension of the ONIOM method for molecular simulation in condensed phaseKERDCHAROEN, Teerakiat; MOROKUMA, Keiji.Chemical physics letters. 2002, Vol 355, Num 3-4, pp 257-262, issn 0009-2614Article

Intermolecular interactions of aromatic hydrocarbons in carbonaceous materials. A molecular and quantum mechanicsMARZEC, Anna.Carbon (New York, NY). 2000, Vol 38, Num 13, pp 1863-1871, issn 0008-6223Article

Progress in force-field calculations of molecular interaction fields and intermolecular interactionsLILJEFORS, T.Perspectives in drug discovery and design. 1998, Vol 9-11, pp 3-17, issn 0928-2866Article

Cleavage force as a function of separation in a finite model of silicon with a chemically bonded force fieldMATTHAI, C. C; MARCH, N. H.The Journal of physics and chemistry of solids. 1997, Vol 58, Num 5, pp 765-767, issn 0022-3697Article

Conformation analysis of sialyl LeX by molecular mechanicsHIRAYAMA, N; YODA, N; NISHI, T et al.Chemistry Letters. 1994, Num 8, pp 1479-1482, issn 0366-7022Article

Modelling of arabinofuranose and arabinan. I: Conformational flexibility of the arabinofuranose ringCROS, S; DU PENHOAT, C. H; PEREZ, S et al.Carbohydrate research. 1993, Vol 248, pp 81-93, issn 0008-6215Article

Valence force field of fluorinated benzenesFUGAEVA, O. M; KOROBEINICHEVA, I. K.Journal of molecular structure. 1993, Vol 293, pp 205-207, issn 0022-2860Conference Paper

Buckminsterfullerane : the inside storySAUNDERS, M.Science (Washington, D.C.). 1991, Vol 253, Num 5017, pp 330-331, issn 0036-8075Article

Empirically optimized transition state modelsSHERRORD, M. J.Tetrahedron letters. 1990, Vol 31, Num 35, pp 5085-5088, issn 0040-4039Article

Concerning the antiperiplanar lone pair hypothesis: oxidative hydrolysis of conformationally restrained 4-pentenyl glycosidesRATCLIFFE, A. J; MOOTOO, D. R; ANDREWS, C. W et al.Journal of the American Chemical Society. 1989, Vol 111, Num 19, pp 7661-7662, issn 0002-7863Article

Implications of unusual population ratios in rotational isomers of 9-(4-substituted benzyl)-8,13-dichloro-1,4-dimethyltriptycenes and 4-substituted 9-benzyl-8,13-dichloro-1-methyltriptycenes: CH3...π hydrogen bondNAKAI, Y; INOUE, K; YAMAMOTO, G et al.Bulletin of the Chemical Society of Japan. 1989, Vol 62, Num 9, pp 2923-2931, issn 0009-2673, 9 p.Article

Amide-I excitations in molecular-mechanics models of α helix structuresOLSEN, O. H; SAMUELSEN, M. R; PETERSEN, S. B et al.Physical review. A, General physics. 1989, Vol 39, Num 6, pp 3130-3134, issn 0556-2791, 5 p.Article

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