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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

Year:

2018

Language:

english

File:

PDF, 1.88 MB

english, 2018

2

Representing and Selecting Vibrational Angular Momentum States for Quasiclassical Trajectory Chemical Dynamics Simulations †

Lourderaj, Upakarasamy, Martínez-Núñez, Emilio, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 416 KB

english, 2007

3

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

Year:

2007

Language:

english

File:

PDF, 238 KB

english, 2007

4

An automated method to find transition states using chemical dynamics simulations

Martínez-Núñez, Emilio

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 1.06 MB

english, 2015

5

HCN elimination from vinyl cyanide: product energy partitioning, the role of hydrogen–deuterium exchange reactions and a new pathway

Vázquez, Saulo A., Martínez-Núñez, Emilio

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.16 MB

english, 2015

6

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces

Spezia, Riccardo, Martínez-Nuñez, Emilio, Vazquez, Saulo, Hase, William L.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2017

Language:

english

File:

PDF, 275 KB

english, 2017

7

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

Year:

2006

Language:

english

File:

PDF, 307 KB

english, 2006

8

Unimolecular reaction dynamics of HSO. Analysis of the influence of different barrier samplings on the product energy distributions

Martínez-Núñez, Emilio, Vázquez, Saulo A., J. C. Varandas, António

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 209 KB

english, 2002

9

Dynamics of the cis–trans isomerization and Cl–O dissociation of chlorine nitrite. Classical trajectory and statistical calculations

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

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 131 KB

english, 2000

10

Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways

Pérez-Soto, Raúl, Vázquez, Saulo A., Martínez-Núñez, Emilio

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.12 MB

english, 2016

11

Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate

Wilhelm, Michael J., Martínez-Núñez, Emilio, González-Vázquez, Jesús, Vázquez, Saulo A., Smith, Jonathan M., Dai, Hai-Lung

Journal:

The Astrophysical Journal

Year:

2017

Language:

english

File:

PDF, 1.68 MB

english, 2017

12

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

Year:

2007

Language:

english

File:

PDF, 483 KB

english, 2007

13

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

Year:

1998

Language:

english

File:

PDF, 111 KB

english, 1998

14

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

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

15

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

Year:

1998

Language:

english

File:

PDF, 250 KB

english, 1998

16

Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations

Panadés-Barrueta, Ramón L., Martínez-Núñez, Emilio, Peláez, Daniel

Journal:

Frontiers in Chemistry

Year:

2019

Language:

english

File:

PDF, 2.90 MB

english, 2019

17

Rate constants for the CH3O + NO → CH3ONO reaction by classical trajectory and canonical variational transition state theory calculations

Emilio Martínez-Núñez, Itamar Borges Jr, S. A. Vázquez

Journal:

Journal of Physical Organic Chemistry

Year:

2002

Language:

english

File:

PDF, 156 KB

english, 2002

18

Unraveling the Factors That Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers

Nogueira, Juan José, Wang, Yang, Martín, Fernando, Alcamí, Manuel, Glowacki, David R., Shalashilin, Dmitrii V., Paci, Emanuele, Fernández-Ramos, Antonio, Hase, William L., Martínez-Núñez, Emilio, Vázq

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 4.11 MB

english, 2014

19

Effect of the Metal Ion on the Enantioselectivity and Linkage Isomerization of Thiosemicarbazone Helicates

Romero, María J., Suárez, Vanesa, Fernández-Fariña, Sandra, Maneiro, Marcelino, Martínez-Núñez, Emilio, Zaragoza, Guillermo, González-Noya, Ana M., Pedrido, Rosa

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

20

Translational energy distributions in the photodissociation of fluorobenzene

Saulo A. Vázquez, Emilio Martínez-Núñez

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 216 KB

english, 2008

21

Quasi-Classical Trajectory Dynamics Study of the Cl( 2 P) + C 2 H 6 → HCl(v,j) + C 2 H 5 Reaction. Comparison with Experiment

Espinosa-Garcia, Joaquin, Martinez-Nuñez, Emilio, Rangel, Cipriano

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 2.00 MB

english, 2018

22

Acceleration of Classical Mechanics by Phase Space Constraints

Martínez-Núñez, Emilio, Shalashilin, Dmitrii V.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 144 KB

english, 2006

23

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

Year:

2007

Language:

english

File:

PDF, 113 KB

english, 2007

24

On the gas phase fragmentation of protonated uracil: a statistical perspective

Rossich-Molina, Estefania, Salpin, Jean-Yves, Spezia, Riccardo, Martinez-Nunez, Emilio

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.14 MB

english, 2016

25

Ab Initio Calculations on the Vinyl Fluoride Fragmentation Reactions

Emilio Martínez-Núñez, Saulo A. Vázquez

Journal:

Structural Chemistry

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

26

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

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

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.93 MB

english, 2013

27

Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide−Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface

Yang, Li, Mazyar, Oleg A., Lourderaj, U., Wang, Jiangping, Rodgers, M. T., Martínez-Núñez, Emilio, Addepalli, Srirangam V., Hase, William L.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 286 KB

english, 2008

28

L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

Macaluso, Veronica, Scuderi, Debora, Crestoni, Maria Elisa, Fornarini, Simonetta, Corinti, Davide, Dalloz, Enzo, Martínez-Núñez, Emilio, Hase, William L., Spezia, Riccardo

Journal:

Journal of Physical Chemistry A

Year:

2019

File:

PDF, 1.04 MB

2019

29

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

Year:

2012

Language:

english

File:

PDF, 2.38 MB

english, 2012

30

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

Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 108 KB

english, 1999

31

An automated transition state search using classical trajectories initialized at multiple minima

Martínez-Núñez, Emilio

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

32

GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces

Rodríguez-Fernández, Roberto, Pereira, Francisco B., Marques, Jorge M.C., Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Computer Physics Communications

Year:

2017

Language:

english

File:

PDF, 767 KB

english, 2017

33

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

Year:

2005

Language:

english

File:

PDF, 281 KB

english, 2005

34

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

Year:

2006

Language:

english

File:

PDF, 258 KB

english, 2006

35

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

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

36

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

Year:

2003

Language:

english

File:

PDF, 108 KB

english, 2003

37

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

Year:

2004

Language:

english

File:

PDF, 348 KB

english, 2004

38

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

Year:

2003

Language:

english

File:

PDF, 264 KB

english, 2003

39

Understanding Energy Transfer in Gas–Surface Collisions from Gas-Phase Models

Nogueira, Juan J., Hase, William L., Martínez-Núñez, Emilio

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.78 MB

english, 2014

40

L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

Macaluso, Veronica, Scuderi, Debora, Crestoni, Maria Elisa, Fornarini, Simonetta, Corinti, Davide, Dalloz, Enzo, Martínez-Núñez, Emilio, Hase, William L., Spezia, Riccardo

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.04 MB

english, 2019

41

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

Year:

2011

Language:

english

File:

PDF, 4.81 MB

english, 2011

42

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

Ferro-Costas, David, Martínez-Núñez, Emilio, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique, Estévez, Carlos M., Fernández, Berta, Fernández-Ramos, Antonio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 928 KB

english, 2018

43

A Trajectory-Based Method to Explore Reaction Mechanisms

Vázquez, Saulo, Otero, Xose, Martinez-Nunez, Emilio

Journal:

Year:

2018

Language:

english

File:

PDF, 5.54 MB

english, 2018

44

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

Year:

2012

Language:

english

File:

PDF, 2.82 MB

english, 2012

45

Energy Transfer and Thermal Accommodation in Ozone Scattering from a Perfluorinated Self-Assembled Monolayer

Monge-Palacios, Manuel, Nogueira, Juan J., Martínez-Núñez, Emilio

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

46

Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature

Siebrand, Willem, Smedarchina, Zorka, Martínez-Núñez, Emilio, Fernández-Ramos, Antonio

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 956 KB

english, 2016

47

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

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

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