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Results 1 to 25 of 6279

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Evaluating Computational Predictions of the Relative Stabilities of Polymorphic PharmaceuticalsMITCHELL-KOCH, Katie R; MATZGER, Adam J.Journal of pharmaceutical sciences. 2008, Vol 97, Num 6, pp 2121-2129, issn 0022-3549, 9 p.Article

Introducing the virtual air-gap scheme to the kelvin force densities with external and total fieldLEE, Se-Hee; CHOI, Hong-Soon; PARK, Il-Han et al.IEEE transactions on magnetics. 2007, Vol 43, Num 4, pp 1457-1460, issn 0018-9464, 4 p.Conference Paper

Aggregation Behavior of Trisiloxane-Tailed Surface Active Ionic Liquids in Aqueous Solution: Coarse-Grained Molecular Dynamics StudyENZE LI; ZHIPING DU; GUOYONG WANG et al.Journal of dispersion science and technology. 2014, Vol 35, Num 10-12, pp 1520-1527, issn 0193-2691, 8 p.Article

Theoretical Study of Different Solvent and Temperature Effects on Double-walled Carbon Nanotubes (DWNTs) and Calixarene with Amino Acid: A QM/MM StudyYAHYAEI, H; MONAJJEMI, M.Fullerenes, nanotubes, and carbon nanostructures (Print). 2014, Vol 22, Num 1-5, pp 346-361, issn 1536-383X, 16 p.Article

How Molecular Interactions Affect Crystal Morphology: The Case of HaloperidolLI DESTRI, Giovanni; MARRAZZO, Agostino; RESCIFINA, Antonio et al.Journal of pharmaceutical sciences. 2011, Vol 100, Num 11, pp 4896-4906, issn 0022-3549, 11 p.Article

Secondary-structure design of proteins by a backbone torsion energySAKAE, Yoshitake; OKAMOTO, Yuko.Journal of the Physical Society of Japan. 2006, Vol 75, Num 5, issn 0031-9015, 054802.1-054802.9Article

Investigation of Solvent Effects on Armchair Single-Walled Carbon Nanotubes: A QM/MD StudyKHALEGHIAN, M; ZAHMATKESH, M; MOLLAAMIN, F et al.Fullerenes, nanotubes, and carbon nanostructures (Print). 2011, Vol 19, Num 1-8, pp 251-261, issn 1536-383X, 11 p.Article

Theoretical Study of Different Solvents and Temperatures Effects on Single-Walled Carbon Nanotube and Temozolomide Drug: A QM/MM StudyMOLLAAMIN, F; NAJAFI, F; KHALEGHIAN, M et al.Fullerenes, nanotubes, and carbon nanostructures (Print). 2011, Vol 19, Num 1-8, pp 653-667, issn 1536-383X, 15 p.Article

Analysis of known crystals to design polymorph prediction strategiesYOUNG, P. H; ANDO, H. Y.Journal of pharmaceutical sciences. 2007, Vol 96, Num 5, pp 1203-1236, issn 0022-3549, 34 p.Article

Scoring Functions for Prediction of Protein-Ligand Interactions : Molecular Modeling and QSAR Studies for Drug DesignWANG, Jui-Chih; LIN, Jung-Hsin.Current pharmaceutical design (Print). 2013, Vol 19, Num 12, pp 2174-2182, issn 1381-6128, 9 p.Article

Using Molecular Simulations to Probe Pharmaceutical MaterialsYONG CUI.Journal of pharmaceutical sciences. 2011, Vol 100, Num 6, pp 2000-2019, issn 0022-3549, 20 p.Article

On the Identification of Slip Planes in Organic Crystals Based on Attachment Energy CalculationSUN, Changquan Calvin; KIANG, Y.-H.Journal of pharmaceutical sciences. 2008, Vol 97, Num 8, pp 3456-3461, issn 0022-3549, 6 p.Article

Dynamique d'une corde extensible et flexible dans des champs de forceMOROZOV, A. I; FRIDMAN, A. M.Žurnal tehničeskoj fiziki. 1985, Vol 55, Num 9, pp 1834-1836, issn 0044-4642Article

Cationic effect on intramolecular forces of some tetrahedral ionsCHOPRA, J. R; ARORA, U. S; PANDEY, A. N et al.Indian journal of pure & applied physics. 1990, Vol 28, Num 5, pp 263-265, issn 0019-5596Article

Transferable force field for water adsorption in cation-exchanged titanosilicatesLARENTZOS, James P; SCHNEIDER, William F; MAGINN, Edward J et al.Industrial & engineering chemistry research. 2007, Vol 46, Num 17, pp 5754-5765, issn 0888-5885, 12 p.Article

Force Fields and Point Charges for Crystal Structure ModelingSVÄRD, Michael; RASMUSON, Ake C.Industrial & engineering chemistry research. 2009, Vol 48, Num 6, pp 2899-2912, issn 0888-5885, 14 p.Article

Path dependent constraints on innovation programmes in production and operations managementWAGNER, Helen T; MORTON, Susan C; DAINTY, Andrew R. J et al.International journal of production research. 2011, Vol 49, Num 10-11, pp 3069-3085, issn 0020-7543, 17 p.Article

Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constantsPALMÖ, K; PIETILÄ, L.-O; KRIMM, S et al.Journal of computational chemistry. 1992, Vol 13, Num 9, pp 1142-1150, issn 0192-8651Article

Advances in protein structure prediction and de novo protein design : A reviewFLOUDAS, C. A; FUNG, H. K; MCALLISTER, S. R et al.Chemical engineering science. 2006, Vol 61, Num 3, pp 966-988, issn 0009-2509, 23 p.Article

Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forcesHAYES, J. M; GREER, J. C.Computer physics communications. 2002, Vol 147, Num 3, pp 803-825, issn 0010-4655, 23 p.Article

REPRESENTATIONS OF MOLECULAR FORCE FIELDS. II. A MODIFIED UREY-BRADLEY FIELD AND AN EXAMINATION OF ALLINGER'S GAUCHE HYDROGEN HYPOTHESIS.FITZWATER S; BARTELL LS.1976; J. AMER. CHEM. SOC.; U.S.A.; DA. 1976; VOL. 98; NO 17; PP. 5107-5115; BIBL. 39 REF.Article

Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surfaceYLIKANTOLA, A; LINNANTO, J; KNUUTINEN, J et al.Applied surface science. 2013, Vol 276, pp 43-52, issn 0169-4332, 10 p.Article

PEFF : a program for the development of empirical force fieldsDILLEN, J. L. M.Journal of computational chemistry. 1992, Vol 13, Num 3, pp 257-267, issn 0192-8651Article

Application of Keating's valence force field model to non-ideal wurtzite materialsCAMACHO, D; NIQUET, Y. M.Physica. E, low-dimentional systems and nanostructures. 2010, Vol 42, Num 5, pp 1361-1364, issn 1386-9477, 4 p.Article

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

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