Molecular dynamics simulations of the adsorption of methylene blue at clay mineral surfaces von Yu, Ching-Hsing, Newton, Susan Q, Norman, Mya A, Miller, David M, Schäfer, Lothar, Teppen, Brian J

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Importance of correlation-gradient geometry optimization for molecular conformational analyses von Frey, Regina F, Coffin, James, Newton, Susan Q, Ramek, Michael, Cheng, Vincent K. W, Momany, F. A, Schaefer, Lothar

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Quantum Molecular Dynamics Simulations Regarding the Dechlorination of Trichloro Ethene in the Interlayer Space of the 2:1 Clay Mineral Nontronite von Teppen, Brian J, Yu, Ching-Hsing, Newton, Susan Q, Miller, David M, Schäfer, Lothar

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Choice of Computational Techniques and Molecular Models for ab Initio Calculations Pertaining to Solid Silicates von Teppen, Brian J, Miller, David M, Newton, Susan Q, Schafer, Lothar

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Evaluation of the dipeptide approximation in peptide modeling by ab initio geometry optimizations of oligopeptides von Schafer, Lothar, Newton, Susan Q, Cao, Ming, Peeters, Anik, Van Alsenoy, C, Wolinski, Krzysztof, Momany, Frank A

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Ab Initio-MIA and Molecular Mechanics Studies of the Distorted Sucrose Linkage of Raffinose von Van Alsenoy, Christian, French, Alfred D, Cao, Ming, Newton, Susan Q, Schafer, Lothar

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Predictions of protein backbone structural parameters from first principles: Systematic comparisons of calculated N-C(.alpha.)-C' angles with high-resolution protein crystallograph... von Jiang, Xiaoqin, Cao, Ming, Teppen, Brian, Newton, Susan Q, Schaefer, Lothar

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Geometry optimization, energetics and solvation studies on four- and five-membered cyclic and disulfide-bridged peptides, using the programs quanta 3.3 and charmm 22 von Momany, Frank.A., Rone, Rebecca, Kunz, H., Frey, Regina F., Newton, Susan Q., Schäfer, Lothar

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Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay minerals von Teppen, Brian J., Yu, Ching-Hsing, Newton, Susan Q., Miller, David M., Schäfer, Lothar

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Overlapping anomeric effects in a sucrose analogue von French, Alfred D., Shaäfer, Lothar, Newton, Susan Q.

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Investigation of the molecular structure of catechol by combined microwave spectroscopy and AB initio calculations von Caminati, Walther, Di Bernardo, Salvatore, Schäfer, Lothar, Kulp-Newton, Susan Q., Siam, Khamis

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Conformational geometry functions: additivity and cooperative effects von Schäfer, Lothar, Cao, Ming, Ramek, Michael, Teppen, Brian J., Newton, Susan Q., Siam, Khamis

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ø/ψ-Torsional dependence of peptide backbone bond-lengths and bond-angles: comparison of crystallographic and calculated parameters von Jiang, Xiaoqin, Yu, Ching-Hsing, Cao, Ming, Newton, Susan Q., Paulus, Erich F., Schäfer, Lothar

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Structural and conformational analysis of N-chloro- N-ethylethanamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy von Kuze, Nobuhiko, Takeuchi, Hiroshi, Egawa, Toru, Konaka, Shigehiro, Newton, Susan Q., Schäfer, Lothar

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Investigation of electron correlation effects on molecular geometries von Teppen, Brian J., Miller, David M., Cao, Ming, Frey, Regina F., Newton, Susan Q., Momany, Frank A., Ramek, Michael, Schäfer, Lothar

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ChemInform Abstract: Ab initio Calculations of Amino Acids and Peptides von Schafer, Lothar, Newton, Susan Q., Jiang, Xiaoqin

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Ab initio conformational analysis of alanine von Cao, Ming, Newton, Susan Q., Pranata, Julianto, Schäfer, Lothar

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Ab initio studies of structural features not easily amenable to experiment: Part 73. Structure-conformation relations in some substituted ethane derivatives von Siam, Khamis, Newton, Susan Q., Schäfer, Lothar

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Ab initio studies of structural features not easily amenable to experiment von Siam, Khamis, Newton, Susan Q., Schäfer, Lothar

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The case of glycine continued: some contradictory SCF results von Ramek, Michael, K.W. Cheng, Vincent, Frey, Regina F., Newton, Susan Q., Schäfer, Lothar

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