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Frey, Regina F., Coffin, James, Newton, Susan Q., Ramek, Michael, Cheng, Vincent K. W., Momany, F. A., Schaefer, Lothar (1992) Importance of correlation-gradient geometry optimization for molecular conformational analyses. Journal Of The American Chemical Society, 114 (13) 5369-5377 doi:10.1021/ja00039a057

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Reference TypeJournal (article/letter/editorial)
TitleImportance of correlation-gradient geometry optimization for molecular conformational analyses
JournalJournal Of The American Chemical Society
AuthorsFrey, Regina F.Author
Coffin, JamesAuthor
Newton, Susan Q.Author
Ramek, MichaelAuthor
Cheng, Vincent K. W.Author
Momany, F. A.Author
Schaefer, LotharAuthor
Year1992 (June)Volume114
Issue13
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja00039a057Search in ResearchGate
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Mindat Ref. ID1458596Long-form Identifiermindat:1:5:1458596:4
GUID0
Full ReferenceFrey, Regina F., Coffin, James, Newton, Susan Q., Ramek, Michael, Cheng, Vincent K. W., Momany, F. A., Schaefer, Lothar (1992) Importance of correlation-gradient geometry optimization for molecular conformational analyses. Journal Of The American Chemical Society, 114 (13) 5369-5377 doi:10.1021/ja00039a057
Plain TextFrey, Regina F., Coffin, James, Newton, Susan Q., Ramek, Michael, Cheng, Vincent K. W., Momany, F. A., Schaefer, Lothar (1992) Importance of correlation-gradient geometry optimization for molecular conformational analyses. Journal Of The American Chemical Society, 114 (13) 5369-5377 doi:10.1021/ja00039a057
In(1992, June) Journal Of The American Chemical Society Vol. 114 (13) American Chemical Society (ACS)

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Teppen, Brian J., Miller, David M., Cao, Ming, Frey, Regina F., Newton, Susan Q., Momany, Frank A., Ramek, Michael, Schäfer, Lothar (1994) Investigation of electron correlation effects on molecular geometries. Journal of Molecular Structure: THEOCHEM, 311. 9-17 doi:10.1016/s0166-1280(09)80037-7
Teppen, Brian J., Miller, David M., Cao, Ming, Frey, Regina F., Newton, Susan Q., Momany, Frank A., Ramek, Michael, Schäfer, Lothar (1994) Investigation of electron correlation effects on molecular geometries. Journal of Molecular Structure, 311. 9-17 doi:10.1016/s0022-2860(10)80009-2
Ramek, Michael, K.W. Cheng, Vincent, Frey, Regina F., Newton, Susan Q., Schäfer, Lothar (1991) The case of glycine continued: some contradictory SCF results. Journal of Molecular Structure: THEOCHEM, 235. 1-10 doi:10.1016/0166-1280(91)85078-l
Ramek, Michael, Momany, Frank A., Miller, David M., Schäfer, Lothar (1996) On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses. Journal of Molecular Structure: THEOCHEM, 375. 189-191 doi:10.1016/s0166-1280(96)91379-2
Ramek, Michael, Momany, Frank A., Miller, David M., Schäfer, Lothar (1996) On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses. Journal of Molecular Structure, 375 (1) 189-191 doi:10.1016/0022-2860(95)09037-1
Momany, Frank.A., Rone, Rebecca, Kunz, H., Frey, Regina F., Newton, Susan Q., Schäfer, Lothar (1993) 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. Journal of Molecular Structure: THEOCHEM, 286. 1-18 doi:10.1016/0166-1280(93)87147-6
Schäfer, Lothar, Cao, Ming, Ramek, Michael, Teppen, Brian J., Newton, Susan Q., Siam, Khamis (1997) Conformational geometry functions: additivity and cooperative effects. Journal of Molecular Structure, 413. 175-204 doi:10.1016/s0022-2860(97)00023-9
Van Alsenoy, Christian, Cao, Ming, Newton, Susan Q., Teppen, Brian, Perczel, András, Csizmadia, Imre G., Momany, Frank A., Schäfer, Lothar (1993) Conformational analysis and structural study by ab initio gradient geometry optimizations of the model tripeptide N-formyl L-alanyl L-alanine amide. Journal of Molecular Structure: THEOCHEM, 286. 149-163 doi:10.1016/0166-1280(93)87160-f
Frey, Regina F., Cao, Ming, Newton, Susan Q., Schäfer, Lothar (1993) Electron correlation effects in aliphatic non-bonded interactions: comparison of n-alkane MP2 and HF geometries. Journal of Molecular Structure: THEOCHEM, 285. 99-113 doi:10.1016/0166-1280(93)87023-7
Schafer, Lothar, Newton, Susan Q., Cao, Ming, Peeters, Anik, Van Alsenoy, C., Wolinski, Krzysztof, Momany, Frank A. (1993) Evaluation of the dipeptide approximation in peptide modeling by ab initio geometry optimizations of oligopeptides. Journal Of The American Chemical Society, 115 (1) 272-280 doi:10.1021/ja00054a039
Kelterer, Anne-Marie, Ramek, Michael, Frey, Regina F., Cao, Ming, Schäfer, Lothar (1994) Basis set influence in ab initio calculations: The case of 2-aminoethanol and N-formylproline amide. Journal of Molecular Structure, 310. 45-53 doi:10.1016/s0022-2860(10)80055-9
 
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