Antonio Fernandez-Ramos
Antonio Fernandez-Ramos
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Modeling the kinetics of bimolecular reactions
A Fernández-Ramos, JA Miller, SJ Klippenstein, DG Truhlar
Chemical reviews 106 (11), 4518-4584, 2006
POLYRATE, version 9.7
JC Corchado, YY Chuang, PL Fast, WP Hu, YP Liu, GC Lynch, ...
University of Minnesota, Minneapolis, 2007
Variational transition state theory with multidimensional tunneling
A Fernandez-Ramos, BA Ellingson, BC Garrett, DG Truhlar
Reviews in computational chemistry 23, 125, 2007
Symmetry numbers and chemical reaction rates
A Fernández-Ramos, BA Ellingson, R Meana-Pañeda, JMC Marques, ...
Theoretical Chemistry Accounts 118 (4), 813-826, 2007
POLYRATE-version 2008
J Zheng
http://comp. chem. umn. edu/polyrate/, 2008
Improved algorithm for corner-cutting tunneling calculations
A Fernandez-Ramos, DG Truhlar
The Journal of Chemical Physics 114 (4), 1491-1496, 2001
Proton tunnelling in polyatomic molecules: A direct-dynamics instanton approach
W Siebrand, Z Smedarchina, MZ Zgierski, A Fernandez-Ramos
International Reviews in Physical Chemistry 18 (1), 5-41, 1999
Kinetic isotope effects for concerted multiple proton transfer: A direct dynamics study of an active-site model of carbonic anhydrase II
Z Smedarchina, W Siebrand, A Fernández-Ramos, Q Cui
Journal of the American Chemical Society 125 (1), 243-251, 2003
A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole
Z Smedarchina, W Siebrand, A Fernández-Ramos, L Gorb, J Leszczynski
The Journal of Chemical Physics 112 (2), 566-573, 2000
A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution
A Fernández-Ramos, Z Smedarchina, W Siebrand, MZ Zgierski
The Journal of Chemical Physics 113 (21), 9714-9721, 2000
Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers
Z Smedarchina, A Fernandez-Ramos, W Siebrand
The Journal of chemical physics 122 (13), 134309, 2005
High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic …
R Meana-Pañeda, DG Truhlar, A Fernández-Ramos
The Journal of chemical physics 134 (9), 094302, 2011
DFT conformational study of cysteine in gas phase and aqueous solution
A Fernandez-Ramos, E Cabaleiro-Lago, JM Hermida-Ramon, ...
Journal of Molecular Structure: THEOCHEM 498 (1-3), 191-200, 2000
Least-action tunneling transmission coefficient for polyatomic reactions
R Meana-Paneda, DG Truhlar, A Fernández-Ramos
Journal of chemical theory and computation 6 (1), 6-17, 2010
A quantum‐dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli
L Gorb, Y Podolyan, J Leszczynski, W Siebrand, A Fernández‐Ramos, ...
Biopolymers: Original Research on Biomolecules 61 (1), 77-83, 2001
Quasiclassical trajectory study of the F+ CH4 reaction dynamics on a dual-level interpolated potential energy surface
JF Castillo, FJ Aoiz, L Banares, E Martinez-Nunez, A Fernandez-Ramos, ...
The Journal of Physical Chemistry A 109 (38), 8459-8470, 2005
Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study
EM Cabaleiro-Lago, JM Hermida-Ramon, A Pena-Gallego, ...
Journal of Molecular Structure: THEOCHEM 498 (1-3), 21-28, 2000
DOIT: a program to calculate thermal rate constants and mode‐specific tunneling splittings directly from quantum‐chemical calculations
Z Smedarchina, A Fernández‐Ramos, W Siebrand
Journal of Computational Chemistry 22 (7), 787-801, 2001
Correlated double-proton transfer. I. Theory
Z Smedarchina, W Siebrand, A Fernández-Ramos
The Journal of chemical physics 127 (17), 174513, 2007
The tautomerization dynamics of porphycene and its isotopomers–Concerted versus stepwise mechanisms
Z Smedarchina, MF Shibl, O Kühn, A Fernández-Ramos
Chemical physics letters 436 (4-6), 314-321, 2007
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