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1

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

Rodríguez, Aurelio, Rodríguez-Fernández, Roberto, A. Vázquez, Saulo, L. Barnes, George, J. P. Stewart, James, Martínez-Núñez, Emilio

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.88 MB

english, 2018

2

Back to the Coordination Modes of the Thiosemicarbazonate Chain: New Insights from Diorganolead(IV) and Lead(II) Derivatives of Isatin-3-thiosemicarbazone

José S. Casas, Noelia Casanova, María S. García-Tasende, Agustín Sánchez, José Sordo, Ángeles Touceda, Saulo Vázquez

Journal:

European Journal of Inorganic Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 999 KB

english, 2010

3

A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends

Saulo A. Vázquez, Miguel A. Ríos, Luis Carballeira

Journal:

Journal of Computational Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 734 KB

english, 1991

4

Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding

Saulo A. Vázquez, Miguel A. Ríos, LuíS Carballeira

Journal:

Journal of Computational Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 729 KB

english, 1992

5

Theoretical study of some nitriles: Intramolecular hydrogen bonds and anomeric effect

Berta Fernández, Saulo A. Vázquez, Miguel A. Ríos

Journal:

Journal of Computational Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 492 KB

english, 1992

6

Translational energy distributions in the photodissociation of fluorobenzene

Saulo A. Vázquez, Emilio Martínez-Núñez

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 216 KB

english, 2008

7

Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations

Berta Fernández, Ricardo A. Mosquera, Miguel A. Ríos, Saulo A. Vázquez

Journal:

Tetrahedron Computer Methodology

Année:

1989

Langue:

english

Fichier:

PDF, 461 KB

english, 1989

8

RRKM and direct MP2/6-31G(d,p) quasiclassical trajectory study of the H2 elimination in the photodissociation of vinyl chloride at 193 nm

Jesús González-Vázquez, Emilio Martínez-Núñez, Saulo Vázquez, Jesús Santamaría, Luis Bañares

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 348 KB

english, 2004

9

Photodissociation of formic acid: A trajectory surface hopping study

Emilio Martínez-Núñez, Saulo Vázquez, Giovanni Granucci, Maurizio Persico, Carlos M. Estevez

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 281 KB

english, 2005

10

Rotational distributions of HBr in the photodissociation of vinyl bromide at 193 nm: An investigation by direct quasiclassical trajectory calculations

Emilio Martínez-Núñez, Saulo Vázquez

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 258 KB

english, 2006

11

Ab initio and RRKM study of the elimination of HF and HCl from chlorofluoroethylene

Teresa Tarrazo-Antelo, Emilio Martínez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 483 KB

english, 2007

12

New lead(II) complexes with N,S-ligands, including a lead pyrazolonate with unusual packing flexibility

José S. Casas, Eduardo E. Castellano, Javier Ellena, María S. García-Tasende, Agustín Sánchez, José Sordo, Ángeles Touceda, Saulo Vázquez Rodríguez

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 380 KB

english, 2007

13

Three-center vs. four-center HF elimination from vinyl fluoride: a direct dynamics study

Emilio Martı́nez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 173 KB

english, 2000

14

Rate constants and isotope effects for the CH3+H2 → CH4+H reaction by an approximate semiclassical initial-value representation method

Antonio Fernández-Ramos, Emilio Martı́nez-Núñez, Zorka Smedarchina, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 309 KB

english, 2001

15

Product energy distributions for the four-center HF elimination from 1,1-difluoroethylene. A direct dynamics study

Emilio Martı́nez-Núñez, Carlos M. Estévez, Jesús R. Flores, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 448 KB

english, 2001

16

Dissociation of ethylene and several deuterated derivatives at 193 and 157 nm by direct classical trajectories

Angeles Peña-Gallego, Emilio Martı́nez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 241 KB

english, 2002

17

Rate constants and kinetic isotope effects for Cl+CH4→ClH+CH3: a comparison between LSC-IVR and statistical theories

Emilio Martı́nez-Núñez, Antonio Fernández-Ramos, Saulo A Vázquez, Miguel A Rı́os

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 119 KB

english, 2002

18

Product energy distributions from ethylene photodissociation at 193 nm: a DFT direct classical trajectory study

Emilio Martı́nez-Núñez, Antonio Fernández-Ramos, Angeles Peña-Gallego, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 144 KB

english, 2003

19

Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction

Luis Bañares, F.J. Aoiz, Saulo A. Vázquez, Tak-San Ho, Herschel Rabitz

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 334 KB

english, 2003

20

A direct DFT dynamics study of the photodissociation of triplet acetaldehyde

M.Natália D.S. Cordeiro, Emilio Martı́nez-Núñez, Antonio Fernández-Ramos, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 206 KB

english, 2003

21

A statistical study of the methyl nitrite isomerization reaction: inverse secondary isotope effects

Emilio Martı́nez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 170 KB

english, 1999

22

Rotational effects in the unimolecular dissociation of the acetyl radical

Emilio Martı́nez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 128 KB

english, 2000

23

A theoretical study of 1-amino-3-butene and 3-butene-1-thiol

Berta Fernández, Saulo A. Vázquez, Miguel A. Ríos

Journal:

Structural Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 335 KB

english, 1992

24

Ab Initio Calculations on the Vinyl Fluoride Fragmentation Reactions

Emilio Martínez-Núñez, Saulo A. Vázquez

Journal:

Structural Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 90 KB

english, 2001

25

Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry

Cusati, Teresa, Granucci, Giovanni, Martínez-Núñez, Emilio, Martini, Francesca, Persico, Maurizio, Vázquez, Saulo

Journal:

Journal of Physical Chemistry A

Année:

2012

Langue:

english

Fichier:

PDF, 2.82 MB

english, 2012

26

Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level

Saulo Vázquez, Ricardo A. Mosquera, Miguel A. Rios, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1989

Langue:

english

Fichier:

PDF, 626 KB

english, 1989

27

AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level

Saulo Vázquez, Ricardo A. Mosquera, Miguel A. Rios, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1989

Langue:

english

Fichier:

PDF, 931 KB

english, 1989

28

An ab initio gradient study of trimethylhydrazine

Ricardo A. Mosquera, Saulo Vázquez, Miguel A. Rios, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1989

Langue:

english

Fichier:

PDF, 679 KB

english, 1989

29

An ab initio gradient study of ethylhydrazine

Ricardo A. Mosquera, Saulo Vázquez, Miguel A. Rios, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 1.06 MB

english, 1990

30

Ab initio gradient conformational analysis of polyazocyclohexanes:1,4-diazocyclohexane, 1,3-diazocyclohexane and 1,3,5-triazocyclohexane

Luis Carballeira, Berta Fernańdez, Ricardo A. Mosquera, Miguel A. Ríos, Jesús Rodríguez Otero, Saulo Vázquez

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 746 KB

english, 1990

31

Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers

Juan José Nogueira, Antonio Sánchez-Coronilla, Jorge M.C. Marques, William L. Hase, Emilio Martínez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2012

32

Ab initio-gradient optimized molecular geometry and conformational analysis of 1,3-propanediol at the 4-21G level

Saulo Vázquez, Ricardo A. Mosquera, Miguel A. Rios, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1988

Langue:

english

Fichier:

PDF, 946 KB

english, 1988

33

Absolute Configuration of Secondary Alcohols by 1 H NMR: In Situ Complexation of α-Methoxyphenylacetic Acid Esters with Barium(II)

García, Rosa, Seco, José M., Vázquez, Saulo A., Quiñoá, Emilio, Riguera, Ricardo

Journal:

Journal of Organic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 373 KB

english, 2002

34

Role of Barium(II) in the Determination of the Absolute Configuration of Chiral Amines by 1 H NMR Spectroscopy

García, Rosa, Seco, José M., Vázquez, Saulo A., Quiñoá, Emilio, Riguera, Ricardo

Journal:

Journal of Organic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 702 KB

english, 2006

35

Collision-induced dissociation mechanisms of [Li(uracil)]+

Rodríguez-Fernández, Roberto, Vázquez, Saulo A., Martínez-Núñez, Emilio

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2013

36

Classical Trajectory Study of the Cis−Trans Isomerization and F−O Dissociation of FONO

Peña-Gallego, Angeles, Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Année:

1998

Langue:

english

Fichier:

PDF, 111 KB

english, 1998

37

Dissociation of Difluoroethylenes. I. Global Potential Energy Surface, RRKM, and VTST Calculations

González-Vázquez, Jesús, Fernández-Ramos, Antonio, Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 264 KB

english, 2003

38

A Direct Classical Trajectory Study of HCl Elimination from the 193 nm Photodissociation of Vinyl Chloride

Núñez, Emilio Martínez, Fernández-Ramos, Antonio, Vázquez, Saulo A., Aoiz, F. Javier, Bañares, Luis

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 208 KB

english, 2003

39

Complete structural analysis of cyclic polyhalogenated monoterpenes. A force field 2-dimensional NMR study

Sardina, F. Javier, Quinoa, Emilio, Castedo, Luis, Riguera, Ricardo, Mosquera, Ricardo A., Vazquez, Saulo

Journal:

Journal of Organic Chemistry

Année:

1986

Langue:

english

Fichier:

PDF, 538 KB

english, 1986

40

The Role of Aromaticity in the Planarity of Lumiflavin

Rodríguez-Otero, Jesús, Martínez-Núñez, Emilio, Peña-Gallego, Angeles, Vázquez, Saulo A.

Journal:

Journal of Organic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 105 KB

english, 2002

41

Direct-Dynamics VTST Study of the [1,7] Hydrogen Shift in 7-Methylocta-1,3(Z),5(Z)-triene. A Model System for the Hydrogen Transfer Reaction in Previtamin D 3

Mousavipour, S. Hosein, Fernández-Ramos, Antonio, Meana-Pañeda, Rubén, Martínez-Núñez, Emilio, Vázquez, Saulo A., Ríos, Miguel A.

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 207 KB

english, 2007

42

Direct Dynamics Study of the Dissociation and Elimination Channels in the Thermal Decomposition of Methyl Nitrite

Fernández-Ramos, Antonio, Martínez-Núñez, Emilio, Ríos, Miguel A., Rodríguez-Otero, Jesús, Vázquez, Saulo A., Estévez, Carlos M.

Journal:

Journal of the American Chemical Society

Année:

1998

Langue:

english

Fichier:

PDF, 250 KB

english, 1998

43

Anharmonic Quasiclassical Barrier Samplings in Trajectory Calculations and Their Influence on the Computed Product Energy Distributions

Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 78 KB

english, 2001

44

Dissociation of Difluoroethylenes. II. Direct Classical Trajectory Study of the HF Elimination from 1,2-Difluoroethylene

González-Vázquez, Jesús, Martínez-Núñez, Emilio, Fernández-Ramos, Antonio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 108 KB

english, 2003

45

Classical Dynamics Study of the Unimolecular Decomposition of CH 3 SH +

Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 108 KB

english, 1999

46

Hydrogen Transfer vs Proton Transfer in 7-Hydroxy-quinoline·(NH 3 ) 3 : A CASSCF/CASPT2 Study

Fernández-Ramos, Antonio, Martínez-Núñez, Emilio, Vázquez, Saulo A., Ríos, Miguel A., Estévez, Carlos M., Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 113 KB

english, 2007

47

Quasiclassical Trajectory Study of the Collision-Induced Dissociation Dynamics of Ar + CH 3 SH + Using an Ab Initio Interpolated Potential Energy Surface †

Martínez-Núñez, Emilio, Vázquez, Saulo A., Aoiz, F. Javier, Castillo, Jesús F.

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 307 KB

english, 2006

48

Direct and Indirect Hydrogen Abstraction in Cl + Alkene Reactions

Preston, Thomas J., Dunning, Greg T., Orr-Ewing, Andrew J., Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 3.43 MB

english, 2014

49

Inelastic Scattering Dynamics of Ar from a Perfluorinated Self-Assembled Monolayer Surface †

Vázquez, Saulo A., Morris, John R., Rahaman, Asif, Mazyar, Oleg A., Vayner, Grigoriy, Addepalli, Srirangam V., Hase, William L., Martínez-Núñez, Emilio

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 238 KB

english, 2007

50

Chemical Dynamics Study of NO Scattering from a Perfluorinated Self-Assembled Monolayer

Nogueira, Juan J., Homayoon, Zahra, Vázquez, Saulo A., Martínez-Núñez, Emilio

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 4.81 MB

english, 2011