Below you find a list of the publications of the group over the last years.


2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998
2005
Authors A. Fernández-Ramos and D. G. Truhlar
Title A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms
Ref. Journal of Chemical Theory and Computation 1, 1063-1078 (2005)

Authors Z. Smedarchina, A. Fernández-Ramos and W. Siebrand
Title Tunneling dynamics of double proton transfer in formic acid and benzoic acid dimers
Ref. Journal of Chemical Physics 122, 134309/1-134309/12 (2005)

Authors E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez, J. M. C. Marques, M. Xue and W. L. Hase
Title Quasiclassical dynamics simulation of the collision induced dissociation of Cr(CO)6+ with Xe
Ref. Journal of Chemical Physics 123, 154311/1-154311/9 (2005)

Authors E. Martínez-Núñez, S. A. Vázquez, F. J. Aoiz, J. F. Castillo
Title Quasiclassical trajectory study of the collision-induced dynamics of Ar+CH3SH+ using an ab initio interpolated potential energy surface
Ref. Journal of Physical Chemistry A ASAP (2005)

Authors J. F. Castillo, F. J. Aoiz, L. Bañares, E. Martínez-Núñez, A. Fernández-Ramos and S. A. Vázquez
Title Quasiclassical trajectory study of the F+CH4 reaction dynamics on a dual-level interpolated potential energy surface
Ref. Journal of Physical Chemistry A 109, 8459-8470 (2005)

Authors E. Martínez-Núñez, S. A. Vázquez, G. Granucci, M. Persico and C. M. Estévez
Title Photodissociation of formic acid: A trajectory surface hopping study
Ref. Chemical physics letters 412, 35-40 (2005)

Authors J. M. C. Marques, E. Martínez-Núñez, A. Fernández-Ramos and S. A. Vázquez
Title Trajectory dynamics study of the Ar+CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects
Ref. Journal of physical chemistry A 109, 5415-5423 (2005)

Authors I. Borges, A. B. Rocha, E. Martínez-Núñez and S. A. Vázquez
Title Theoretical investigations on the vibronic coupling between the electronic states S0 and S1 of formic acid including the photodissociation at 248 nm
Ref. Chemical physics letters 407, 166-170 (2005)

Authors E. Martínez-Núñez and S. A. Vázquez
Title Quasiclassical trajectory calculations on the photodissociation of CF2CHCl at 193 nm: product energy distributions for the HF and HCl eliminations
Ref. Journal of chemical physics 122, 104316/1-104316/7 (2005)

Authors E. Martínez-Núñez, S. A. Vázquez, I. Borges Jr., A. B. Rocha, C. M. Estevez, J. F. Castillo and F. J. Aoiz
Title On the conformational memory in the photodissociation of formic acid
Ref. Journal of Physical Chemistry A 109, 2836-2838 (2005)

2004
Authors E. Martínez-Núñez and S. A. Vázquez
Title Rovibrational distributions of HF in the photodissociation of vinyl fluoride at 193 nm: A direct MP2 quasiclassical trajectory study
Ref. Journal of Chemical Physics 121, 5179-5182 (2004)

Authors E. Martínez-Núñez, S. A. Vázquez and J. M. C. Marques
Title Quasiclassical trajectory study of the collision-induced dissociation of CH3SH+ + Ar
Ref. Journal of Chemical Physics 121, 2571-2577 (2004)

Authors J. González-Vázquez, E. Martínez-Núñez, S. A. Vázquez, J. Santamaría and L. Bañares
Title RRKM and MP2/6-31G(d,p) quasiclassical trajectory study of the H2 elimination in the photodissociation of vinyl chloride at 193 nm
Ref. Chemical Physics Letters 396, 442-447 (2004)

Authors E. Martínez-Núñez, S. A. Vázquez, F. J. Aoiz, L. Bañares and J. F. Castillo
Title Further investigation of the HCl elimination in the photodissociation of vinyl chloride at 193 nm. A direct MP2/6-31G(d,p) trajectory study
Ref. Chemical Physics Letters 386, 225-232 (2004)

Authors J. R. Roscioli, Z. Smedarchina, D. Pratt, W. Siebrand and A. Fernández-Ramos
Title Proton transfer dynamics via high resolution spectroscopy in the gas pahase and instanton calculations
Ref. Journal of Chemical Physics 120, 11351-11354 (2004)

Authors Z. Smedarchina, W. Siebrand, A. Fernández-Ramos and E. Martinez-Núñez
Title New interpretation of ground- and excited-state tunneling splitting in 2-pyridone.2-hydroxypyridine
Ref. Chemical Physics Letters 386, 396-402 (2004)

2003
Authors E. Martinez-Núñez, A. Fernández-Ramos, M. N. D. S. Cordeiro, S. A. Vázquez, F. J. Aoiz and L. Bañares
Title A direct classical trajectory study of the acetone photodissociation on the triplet surface
Ref. Journal of Chemical Physics 119, 10618-10625 (2003)

Authors M. N. D. S. Cordeiro, E. Martinez-Núñez, A. Fernández-Ramos and S. A. Vázquez
Title Direct dynamics study of the photodissociation of triplet propanal at threshold
Ref. Chemical Physics Letters 381, 37-44 (2003)

Authors E. Martinez Núñez, A. Fernández-Ramos, S. A. Vázquez, F. J. Aoiz and L. Bañares
Title A direct classical trajectory study of HCl elimination from the 193 nm  photodissociation of vinyl chloride
Ref. Journal of Physical Chemistry A 107, 7611-7618 (2003)

Authors T.-S. Ho, H. Rabitz, F. J. Aoiz, L. Bañares, S. A. Vázquez and L. B. Harding
Title Implementation of a fast analytic ground state potential energy surface for the N(2D)+H2 reaction
Ref. Journal of Chemical Physics 119, 3063-3070 (2003)

Authors L. Banares, F. J. Aoiz, S. A. Vázquez, T.-S. Ho and H. Rabitz
Title Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction
Ref. Chemical Physics Letters 374, 243-251 (2003)

Authors M. N. D. S. Cordeiro, E. Martínez-Núñez, A. Fernández-Ramos and S. A. Vázquez
Title A direct DFT dynamics study of the photodissociation of triplet acetaldehyde
Ref. Chemical Physics Letters 375, 591-597 (2003)

Authors S. A. Vázquez, F.J. Aoiz, L. Bañares, J. Santamaría, E. Martínez-Núñez and A. Fernández-Ramos
Title Quasi-classical trajectory study of H2 elimination in the photodissociation of difluoethylenes at 193 nm
Ref. J. Chem. Phys. 118, 6941-6945 (2003)

Authors A. Fernández-Ramos, E. Martínez-Núñez, J. M. C. Marques and S. A. Vázquez
Title Dynamics calculations for the Cl+C2H6 abstraction reaction: thermal rate constants and kinetic isotope effects
Ref. J. Chem. Phys. 118, 6280-6288 (2003)

Authors E. Martínez-Núñez, A. Fernández-Ramos, A. Peña-Gallego and S. A. Vázquez
Title Product energy distributions from ethylene photodissociation at 193 nm: a DFT direct classical trajectory study
Ref. Chem. Phys. Lett. 369, 1-7 (2003)

Authors J. González-Vázquez, A. Fernández-Ramos, E. Martínez-Núñez and S. A. Vázquez
Title Dissociation of difluoroethylenes. I. Global potential energy surface, RRKM and VTST calculations
Ref. J. Phys. Chem. A, 107, 1389-1397 (2003)

Authors J. González-Vázquez, E. Martínez-Núñez, A. Fernández-Ramos and S. A. Vázquez
Title Dissociation of difluoroetylenes. II. Direct classical trajectory study of the HF elimination from 1,2-difluoroethylenes
Ref. J. Phys. Chem. A, 107, 1398-1404 (2003)

Authors Z. Smedarchina, W. Siebrand, A. Fernández-Ramos and Q. Cui
Title Kinetic isotope effects for concerted multiple proton transfer: a direct dynamics study of an active-site model of carbonic anhydrase II
Ref. J. Am. Chem. Soc. 125, 243-251 (2003)

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2002
Authors E. Martinez-Núñez, J. R. Flores and F. J. Gómez
Title The dynamics of the energized SC3H radical: A theoretical study of the S+lC3H reaction
Ref. Femtochemistry and Femtobiology: Ultrafast dynamics in molecular sciences; A. Douhal, J. Santamaria Eds., World Scientific (Singapore), ISBN: 981-02-4866-0 (2002)

Authors E. Martinez-Núñez, I Borges, Jr and S. A. Vázquez
Title Association rate constants for the CH3O+NO-->CH3ONO* reaction by classical trajectory and CVTST calculations
Ref. Journal of Physical Organic Chemistry 15, 123-129 (2002)

Authors E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez and M. A. Ríos
Title Rate constants and kinetic isotope effects for the Cl + CH4 --> ClH + CH3. A comparison between LSC-IVR and statistical theories
Ref. Chem. Phys. Lett. 360, 59-64 (2002)

Authors A. Fernández-Ramos and M. Zgierski
Title Theoretical study of the rate constants and kinetic isotope effects of the 1,2-Hydrogen shift of methoxyl and benzyloxyl radicals assisted by water
Ref. J. Phys. Chem. A 106, 10578-10583 (2002)

Authors E. Martínez-Núñez, S. A. Vázquez and A. J. C. Varandas
Title Unimolecular reaction dynamics of HSO. Further analysis of the influence of different barrier samplings on the product energy distributions
Ref. Phys. Chem. Chem. Phys. 4, 279-287 (2002)

Authors Z. Smedarchina and A. Fernández-Ramos
Title Extremal path approach to rate constant calculations by the linearized semiclassical initial value representation
Ref. J. Chem. Phys. 117, 6022-6031 (2002)

Authors J. R. Flores, E. Martínez-Núñez, S. A. Vázquez and F. J. Gómez
Title A Theoretical Study of the Dynamics of the S + c-C3H Reaction
Ref. Journal of Physical Chemistry A 106, 8811-8819 (2002)

Authors A. Fernández-Ramos, D. G. Truhlar, J. C. Corchado and J. Espinosa-García
Title Interpolated algorithm for large curvature tunneling calculations
Ref. J. Phys. Chem. A. 106, 4957-4960 (2002)

Authors A. Pena-Gallego, E. Martínez-Núñez and S. A.Vázquez
Title Dissociation of ethylene and several deuterated derivatives at 193 and 157 nm by direct classical trajectories
Ref. Chemical Physics Letters 353, 418-425 (2002)

Authors A. Fernández-Ramos and A. J. C. Varandas
Title A VTST study of the H+O3 and O+HO2 reactions using a six-dimensional DMBE potential energy surface for ground state HO3
Ref.

J. Phys. Chem. A 106, 4077-4083 (2002)


Authors M. Zgierski A. Fernández-Ramos and A. Grabowska
Title Theoretical study of excited state proton transfer in 3,6-bis(benzoxazolyl)-pyrocatechol (BBPC)
Ref. J. Chem. Phys. 116, 7486-7494 (2002)

Authors S. Bakalova, W. Siebrand, A. Fernández-Ramos, Z. Smedarchina and D. D. Petkov
Title Theoretical study of a model for RNA solvolysis catalyzed by large ribozymes
Ref. J. Phys. Chem. B 106, 1476-1480 (2002)

Authors L. Gorb, Y. Podolyan, J. Leszczynsky, W. Siebrand, A. Fernández-Ramos and Z. Smedarchina
Title A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli
Ref. Biopolymers 61, 77-83 (2002)

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2001
Authors E. Martinez-Núñez and A. J. C. Varandas
Title Single-valued potential energy surface for HSO: a distributed polynomial approach
Ref. Journal of Physical Chemistry A 105, 5923-5932 (2001)

Authors E. Martinez-Núñez, A. Peña-Gallego and S. A. Vazquez
Title The unimolecular dissociation of the propionyl radical. A classical dynamics study
Ref. Journal of Chemical Physics 114, 3546-3553 (2001)

Authors A. Fernández Ramos, Z. Smedarchina and F. Pichierri
Title Proton tunneling in calix[4]arenes: a theoretical investigation
Ref. Chem. Phys. Lett. 343, 627-632 (2001)

Authors A. Fernández Ramos, E. Martínez Núñez, Z. Smedarchina and S. Vázquez
Title Rate constants and isotope effects for the CH3 + H2 -> CH4 + H reaction by an approximate semiclassical initial value representation method
Ref. Chem. Phys. Lett. 341, 351-357 (2001)

Authors Z. Smedarchina, A. Fernández-Ramos and W. Siebrand
Title DOIT: A program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations
Ref. J. Comp. Chem. 22, 787-801 (2001)

Authors E. Martínez-Núñez, C. M. Estévez, J. R. Flores and S. A. Vázquez
Title Product energy distributions in the HF elimination from 1,1-difluoroetylene. A direct dynamics study
Ref.

Chem. Phys. Lett. 348, 81-88 (2001)


Authors A. Fernández-Ramos, Z. Smedarchina, W. Siebrand and M. Zgierski
Title Dynamics of the water-catalyzed phototautomerization of 7-azaindole
Ref.

J. Chem. Phys. 114, 7518-7526 (2001)


Authors E. Marínez-Núñez, J. M. C. Marques and S. A. Vázquez
Title A Direct Dynamics Study of the H 2 Elimination from 2,5-Dihydrofuran
Ref. J. Chem. Phys. A 115 , 7872-7880 (2001)

Authors A. Fernández-Ramos, Z. Smedarchina and J. Rodríguez-Otero
Title Double proton transfer in the complex of acetic acid with methanol: Theory vs experiment
Ref. J. Chem. Phys. 114, 1567-1574 (2001)

Authors E. Marínez-Núñez and S. A. Vázquez
Title Anharmonic Quasiclassical Barrier Samplings In Trajectory Calculations and Their Influence on the Product Energy Distributions
Ref.

J. Phys. Chem. A 20 , 4808-4813 (2001)


Authors A. Fernández-Ramos and D. G. Truhlar
Title Improved algorithm for corner-cutting tunneling calculations
Ref. J. Chem. Phys. 114, 1491-1496 (2001)

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2000
Authors A. Fernández-Ramos, Z. Smedarchina, W. Siebrand and M. Zgierski
Title A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution
Ref. J. Chem. Phys. 113, 9714-9721 (2000)

Authors E. Martínez-Núñez and S. A. Vázquez
Title Three-center vs. Four-center HF Elimination From Vinyl Fluoride: A Direct Dynamics Study
Ref. Chem. Phys. Lett. 332, 583-590 (2000)

Authors A. Fernández-Ramos, Z. Smedarchina and M. Zgierski
Title Direct-dynamics approach to catalytic effects: the tautomerization of 3-hydroxy-isoquinoline as a test case
Ref. J. Chem. Phys. 113, 2662-2670, (2000)

Authors E. Martínez-Núñez, A. Peña-Gallego, R. Rodríguez-Fernández and S.A. Vázquez
Title Direct Dynamics Simulation of the Methanethiol Cation Decomposition
Ref. Chem. Phys. Lett. 324, 88-94 (2000)

Authors A. Peña Gallego, E. Martínez-Núñez and S.A. Vázquez
Title Dynamics of the Cis-Trans Isomerization and Cl - O Dissociation of Chlorine Nitrite. Classical Trajectory and Statistical Calculations
Ref. Phys. Chem. Chem. Phys. 2 , 5393-5399 (2000)

Authors Z. Smedarchina, W. Siebrand , A. Fernández-Ramos, L. Gorb and J. Leszczynsky
Title A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole
Ref. J. Chem. Phys. 112, 566-573 (2000)

Authors E. Martínez-Núñez and S.A. Vázquez
Title Rotational Effects in the Unimolecular Dissociation of the Acetyl Radical
Ref. Chem. Phys. Lett. 316, 471-476 (2000)

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1999
Authors A. Fernández-Ramos, Z. Smedarchina, W. Siebrand, M. Zgierski y M. A. Ríos
Title Direct-dynamics approaches to proton tunneling rate constants: A comparative test for molecular inversions and an application to 7-azaindole tautomerization
Ref. J. Am. Chem. Soc. 121, 6280-6289 (1999)

Authors E. Martínez-Núñez and S.A. Vázquez
Title Further Dynamical Studies of the Dissociation and Elimination Channels in the Decomposition of Methyl Nitrite
Ref. J. Chem. Phys. 111, 10501-10510 (1999)

Authors W. Siebrand, Z. Smedarchina, M. Zgierski and A. Fernández-Ramos
Title Proton tunnelling in polyatomic molecules: a direct-dynamics instanton approach
Ref. Int. Rev. Phys. Chem. 18, 5-41 (1999)

Authors E. Martínez-Núñez and S.A. Vázquez
Title Classical Dynamics Study of the Unimolecular Decomposition of CH 3 SH +
Ref.

J. Phys. Chem. A 103, 9783-9793 (1999)


Authors E. Martínez-Núñez and S.A. Vázquez
Title A Statistical Study of the Methyl Nitrite Isomerization Reaction: Inverse Secondary Isotope Effects
Ref. Chem. Phys. Lett. 310, 209-214 (1999)

Authors A. Peña-Gallego, E. Martínez-Núñez and S.A. Vázquez
Title Nonstatistical Effects in the Unimolecular Dissociation of the Acetyl Radical
Ref. J. Chem. Phys. 110, 11323-11333 (1999)

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1998
Authors

A. Fernández-Ramos, E. Martínez-Núñez, M. A. Ríos, J. Rodríguez-Otero, S. Vázquez and C. M. Estévez

Title Direct dynamics study of the dissociation and elimination channels in the thermal decomposition of methyl nitrite
Ref. J. Am. Chem. Soc. 120, 7594-7601 (1998)

Authors A. Peña-Gallego, E. Martínez-Núñez and S.A. Vázquez
Title Classical Trajectory Study of the Cis-Trans Isomerization and F-O Dissociation of FONO
Ref.

J. Phys. Chem. A 102, 8708-8715 (1998)


Authors A. Fernández-Ramos, Z. Smedarchina, M. Zgierski and W. Siebrand
Title Mode-specific tunneling splittings in 9-hydroxyphenalenone: Comparison of two methods for direct tunneling dynamics
Ref. J. Chem. Phys. 109, 1004-1013 (1998)

Authors E. Martínez-Núñez and S.A. Vázquez
Title Dynamical Study of the Dissociation and Elimination Channels in the Decomposition of Methyl Nitrite
Ref. J. Chem. Phys. 109, 8907-8919 (1998)

Authors A. Fernández-Ramos, J. Rodríguez-Otero and M. A. Ríos
Title High level and dual level direct dynamics in the intramolecular proton transfer of hydrogenoxalate anion. Influence of tunneling and isotopic effect
Ref. J. Phys. Chem. A 102, 2954-2961 (1998)

2003 | 2002 | 2001 | 2000 | 1999 | 1998


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© 2003 Group of Chemical Reaction Dynamics - University of Santiago de Compostela - Spain
University of Santiago de Compostela