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Results:
1-16
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Results: 16
Authors:
Smedarchina, Z
Fernandez-Ramos, A
Siebrand, W
Citation: Z. Smedarchina et al., Software news and updates - DOIT: A program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemicalcalculations, J COMPUT CH, 22(7), 2001, pp. 787-801
Authors:
Fernandez-Ramos, A
Truhlar, DG
Citation: A. Fernandez-ramos et Dg. Truhlar, Improved algorithm for corner-cutting tunneling calculations, J CHEM PHYS, 114(4), 2001, pp. 1491-1496
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Rodriguez-Otero, J
Citation: A. Fernandez-ramos et al., Double proton transfer in the complex of acetic acid with methanol: Theoryversus experiment, J CHEM PHYS, 114(4), 2001, pp. 1567-1574
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Siebrand, W
Zgierski, MZ
Citation: A. Fernandez-ramos et al., Dynamics of the water-catalyzed phototautomerization of 7-azaindole, J CHEM PHYS, 114(17), 2001, pp. 7518-7526
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Pichierri, F
Citation: A. Fernandez-ramos et al., Proton tunneling in calix[4]arenes: a theoretical investigation, CHEM P LETT, 343(5-6), 2001, pp. 627-632
Authors:
Fernandez-Ramos, A
Martinez-Nunez, E
Smedarchina, Z
Vazquez, SA
Citation: A. Fernandez-ramos et al., Rate constants and isotope effects for the CH3+H-2 -> CH4+Hreaction by an approximate semiclassical initial-value representation method, CHEM P LETT, 341(3-4), 2001, pp. 351-357
Authors:
Cabaleiro-Lago, EM
Hermida-Ramon, JM
Pena-Gallego, A
Martinez-Nunez, E
Fernandez-Ramos, A
Citation: Em. Cabaleiro-lago et al., Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study, J MOL ST-TH, 498, 2000, pp. 21-28
Authors:
Fernandez-Ramos, A
Cabaleiro-Lago, E
Hermida-Ramon, JM
Martinez-Nunez, E
Pena-Gallego, A
Citation: A. Fernandez-ramos et al., DFT conformational study of cysteine in gas phase and aqueous solution, J MOL ST-TH, 498, 2000, pp. 191-200
Authors:
Hermida-Ramon, JM
Pena-Gallego, A
Martinez-Nunez, E
Fernandez-Ramos, A
Cabaleiro-Lago, EM
Citation: Jm. Hermida-ramon et al., A quantum chemical study of aniline/ammonia clusters. Thermodynamic properties and frequency analysis, J MOL ST-TH, 497, 2000, pp. 105-113
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Zgierski, MZ
Citation: A. Fernandez-ramos et al., Direct-dynamics approach to catalytic effects: The tautomerization of 3-hydroxyisoquinoline as a test case, J CHEM PHYS, 113(7), 2000, pp. 2662-2670
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Siebrand, W
Zgierski, MZ
Citation: A. Fernandez-ramos et al., A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution, J CHEM PHYS, 113(21), 2000, pp. 9714-9721
Authors:
Smedarchina, Z
Siebrand, W
Fernandez-Ramos, A
Gorb, L
Leszczynski, J
Citation: Z. Smedarchina et al., A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole, J CHEM PHYS, 112(2), 2000, pp. 566-573
Authors:
Martinez-Nunez, E
Cabaleiro-Lago, EM
Fernandez-Ramos, A
Hermida-Ramon, JM
Pena-Gallego, A
Citation: E. Martinez-nunez et al., A DFT study of a model compound of vitamin D, J MOL ST-TH, 492, 1999, pp. 143-150
Authors:
Pena-Gallego, A
Cabaleiro-Lago, EM
Fernandez-Ramos, A
Hermida-Ramon, JM
Martinez-Nunez, E
Citation: A. Pena-gallego et al., An ab initio study of a model compound of penicillins, J MOL ST-TH, 491, 1999, pp. 177-185
Authors:
Fernandez-Ramos, A
Rodriguez-Otero, J
Rios, MA
Soto, J
Citation: A. Fernandez-ramos et al., Intramolecular proton transfer in 2-(2 '-hydroxyphenyl)benzoxazole: the reliability of ab initio calculations on simplified structures, THEOCHEM, 489(2-3), 1999, pp. 255-262
Authors:
Fernandez-Ramos, A
Smedarchina, Z
Siebrand, W
Zgierski, MZ
Rios, MA
Citation: A. Fernandez-ramos et al., Direct-dynamics approaches to proton tunneling rate constants. A comparative test for molecular inversions and an application to 7-azaindole tautomerization, J AM CHEM S, 121(26), 1999, pp. 6280-6289
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1-16
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