| Year |
Citation |
Score |
| 2024 |
Espinosa-Garcia J, Rangel C, Corchado JC. Role of the Vibrational and Translational Energies in the CN(v)+CH(ν, ν, ν and ν) Reactions. A Theoretical QCT Study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202300997. PMID 38421195 DOI: 10.1002/cphc.202300997 |
0.469 |
|
| 2022 |
Espinosa-Garcia J, Rangel C, Corchado JC. Current Status of the X + CH [X ≡ H, F(P), Cl(P), O(P), OH] Hydrogen Abstraction Reactions: A Theoretical Review. Molecules (Basel, Switzerland). 27. PMID 35744901 DOI: 10.3390/molecules27123773 |
0.44 |
|
| 2022 |
Rangel C, Espinosa-García J, Corchado JC. Full-dimensional potential energy surface for the H + CHOH reaction. Theoretical kinetics and dynamics study. Physical Chemistry Chemical Physics : Pccp. 24: 12501-12512. PMID 35578997 DOI: 10.1039/d2cp00864e |
0.506 |
|
| 2021 |
Espinosa-Garcia J, Rangel C, Garcia-Chamorro M, Corchado JC. Quasi-Classical Trajectory Study of the CN + NH Reaction Based on a Global Potential Energy Surface. Molecules (Basel, Switzerland). 26. PMID 33668582 DOI: 10.3390/molecules26040994 |
0.413 |
|
| 2020 |
Espinosa-Garcia J, Rangel C, Corchado JC, Garcia-Chamorro M. Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface Physical Chemistry Chemical Physics. 22: 22591-22601. PMID 33000848 DOI: 10.1039/D0Cp04125D |
0.603 |
|
| 2020 |
Rangel C, Garcia-Chamorro M, Corchado JC, Espinosa-Garcia J. Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface Physical Chemistry Chemical Physics. 22: 14796-14810. PMID 32578642 DOI: 10.1039/D0Cp02776F |
0.588 |
|
| 2020 |
Espinosa-Garcia J, Garcia-Chamorro M, Corchado JC, Bhowmick S, Suleimanov YV. VTST and RPMD kinetics study of the nine-body X + CH (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces. Physical Chemistry Chemical Physics : Pccp. 22: 13790-13801. PMID 32538410 DOI: 10.1039/D0Cp02238A |
0.521 |
|
| 2020 |
Espinosa-Garcia J, García-Chamorro M, Corchado JC. Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH 2 and GeH 3 ) reactions: theory/experimental comparison Theoretical Chemistry Accounts. 139: 1-19. DOI: 10.1007/S00214-020-2577-0 |
0.532 |
|
| 2019 |
Espinosa-Garcia J, Corchado JC. The hydrogen abstraction reaction H + C2H6→ H2(v,j) + C2H5. Part II. Theoretical kinetics and dynamics study. Physical Chemistry Chemical Physics. 21: 13356-13367. PMID 31184339 DOI: 10.1039/C9Cp00701F |
0.573 |
|
| 2019 |
Espinosa-Garcia J, Garcia-Chamorro M, Corchado JC. The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations Physical Chemistry Chemical Physics. 21: 13347-13355. PMID 31173029 DOI: 10.1039/C9Cp00699K |
0.572 |
|
| 2019 |
Espinosa-Garcia J, Corchado JC, Butkovskaya NI, Setser DW. Theoretical and experimental revision of the water bending excitation in the OH/OD + GeH4 reactions Theoretical Chemistry Accounts. 138: 119. DOI: 10.1007/S00214-019-2506-2 |
0.483 |
|
| 2019 |
Espinosa-Garcia J, Calle-Cancho J, Corchado JC. QCT study of the vibrational and translational role in the H + C2H6(ν1, ν2, ν5, ν7, ν9 and ν10) reactions Theoretical Chemistry Accounts. 138: 1-15. DOI: 10.1007/S00214-019-2504-4 |
0.567 |
|
| 2019 |
Corchado JC, Chamorro MG, Rangel C, Espinosa-Garcia J. State-to-state dynamics of the Cl(2P) + C2H6(ν5, ν1 = 0, 1) → HCl(v′, j′) + C2H5 hydrogen abstraction reactions Theoretical Chemistry Accounts. 138: 26. DOI: 10.1007/S00214-019-2416-3 |
0.743 |
|
| 2018 |
Espinosa-Garcia J, Corchado JC, Garcia-Chamorro M, Rangel C. F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface. Physical Chemistry Chemical Physics. 20: 19860-19870. PMID 30039153 DOI: 10.1039/C8Cp03103G |
0.558 |
|
| 2017 |
Espinosa-Garcia J, Bonnet L, Corchado JC. Theoretical Study of the Pair-Correlated F + CHD3(v = 0,ν1 = 1) Reaction: Effect of CH Stretching Vibrational Excitation Journal of Physical Chemistry A. 121: 4076-4092. PMID 28489374 DOI: 10.1021/Acs.Jpca.7B02665 |
0.548 |
|
| 2017 |
Espinosa-Garcia J, Corchado JC. QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation. Physical Chemistry Chemical Physics. 19: 1580-1589. PMID 27990521 DOI: 10.1039/C6Cp08118E |
0.54 |
|
| 2016 |
Espinosa-Garcia J, Rangel C, Corchado JC. Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface. Physical Chemistry Chemical Physics. 18: 16941-16949. PMID 27292879 DOI: 10.1039/C6Cp02986H |
0.544 |
|
| 2016 |
Espinosa-Garcia J, Corchado JC. Product Translational and Vibrational Distributions for the OH/OD + CH4/CD4 Reactions from Quasiclassical Trajectory Calculations. Comparison with Experiment. Journal of Physical Chemistry B. 120: 1446-1453. PMID 26061483 DOI: 10.1021/Acs.Jpcb.5B04290 |
0.547 |
|
| 2016 |
Bonnet L, Corchado JC, Espinosa-Garcia J. Pair-correlated speed distributions for the OH+CH4/CD4 reactions: Further remarks on their classical trajectory calculations in a quantum spirit Comptes Rendus Chimie. 19: 571-578. DOI: 10.1016/J.Crci.2016.03.010 |
0.513 |
|
| 2016 |
Espinosa-Garcia J, Rangel C, Corchado JC. Vibrational, rotational and translational effects on the OH( v , j ) + CH 4 ( v 1 , v 2 , v 3 , v 4 ) dynamics reaction: a quasi-classical trajectory study Theoretical Chemistry Accounts. 135: 10. DOI: 10.1007/S00214-015-1775-7 |
0.549 |
|
| 2015 |
Sánchez ML, Corchado JC, Martín ME, Galván IF, Barata-Morgado R, Aguilar MA. A new QM/MM method oriented to the study of ionic liquids. Journal of Computational Chemistry. PMID 26213207 DOI: 10.1002/Jcc.24023 |
0.309 |
|
| 2015 |
Li J, Corchado JC, Espinosa-Garcia J, Guo H. Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study. The Journal of Chemical Physics. 142: 084314. PMID 25725738 DOI: 10.1063/1.4913522 |
0.553 |
|
| 2015 |
Espinosa-Garcia J, Corchado JC, Bonnet L. Quasi-classical trajectory study of the water vibrational distribution for the polyatomic OH/OD + NH3 reactions: Comparison with experiment Chemical Physics Letters. 620: 56-60. DOI: 10.1016/J.Cplett.2014.12.028 |
0.526 |
|
| 2015 |
Espinosa-Garcia J, Corchado JC. On the energy-dependence of the excitation functions of the H + CH4 and H + CD4 reactions Computational and Theoretical Chemistry. 1069: 1-3. DOI: 10.1016/J.Comptc.2015.06.034 |
0.508 |
|
| 2015 |
Espinosa-Garcia J, Corchado JC. QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full‑dimensional analytical potential energy surface Theoretical Chemistry Accounts. 134: 6. DOI: 10.1007/S00214-014-1607-1 |
0.592 |
|
| 2014 |
Corchado JC, Sánchez ML, Fdez Galván I, Martín ME, Muñoz-Losa A, Barata-Morgado R, Aguilar MA. Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene. The Journal of Physical Chemistry. B. 118: 12518-30. PMID 25296001 DOI: 10.1021/Jp506876V |
0.421 |
|
| 2014 |
Gonzalez-Lavado E, Corchado JC, Suleimanov YV, Green WH, Espinosa-Garcia J. Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling. The Journal of Physical Chemistry. A. 118: 3243-52. PMID 24749673 DOI: 10.1021/Jp5028965 |
0.512 |
|
| 2014 |
Espinosa-García J, Fernández-Ramos A, Suleimanov YV, Corchado JC. Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction Journal of Physical Chemistry A. 118: 554-560. PMID 24383979 DOI: 10.1021/Jp4118453 |
0.515 |
|
| 2013 |
Monge-Palacios M, Corchado JC, Espinosa-Garcia J. Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface. Journal of Chemical Physics. 138: 214306-214306. PMID 23758370 DOI: 10.1063/1.4808109 |
0.567 |
|
| 2013 |
Espinosa-Garcia J, Corchado JC. The abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surface Computational and Theoretical Chemistry. 1006: 123-126. DOI: 10.1016/J.Comptc.2012.11.023 |
0.564 |
|
| 2013 |
Barata-Morgado R, Sanchez ML, Galván IF, Corchado JC, Martin ME, Munoz-Losa A, Aguilar MA. Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions Theoretical Chemistry Accounts. 132: 1390. DOI: 10.1007/S00214-013-1390-4 |
0.349 |
|
| 2012 |
Corchado JC, Espinosa-Garcia J, Li J, Guo H. CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision. The Journal of Physical Chemistry. A. 117: 11648-54. PMID 23210528 DOI: 10.1021/Jp310503D |
0.48 |
|
| 2012 |
Monge-Palacios M, Corchado JC, Espinosa-Garcia J. Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction Physical Chemistry Chemical Physics. 14: 7497-7508. PMID 22526719 DOI: 10.1039/C2Cp40786H |
0.575 |
|
| 2012 |
Espinosa-Garcia J, Monge-Palacios M, Corchado JC. Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems Advances in Physical Chemistry. 2012: 1-19. DOI: 10.1155/2012/164752 |
0.418 |
|
| 2012 |
García E, Corchado JC, Espinosa-García J. A detailed product distribution analysis of some potential energy surfaces describing the OH + CO → H + CO2 reaction Computational and Theoretical Chemistry. 990: 47-52. DOI: 10.1016/J.Comptc.2011.09.039 |
0.54 |
|
| 2012 |
Monge‐Palacios M, Rangel C, Corchado JC, Espinosa‐GarcÍA J. Analytical potential energy surface for the reaction with intermediate complexes NH3 + Cl → NH2 + HCl: Application to the kinetics study International Journal of Quantum Chemistry. 112: 1887-1903. DOI: 10.1002/Qua.23165 |
0.589 |
|
| 2011 |
Corchado JC, Espinosa-Garcia J, Yang M. Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering. The Journal of Chemical Physics. 135: 014303. PMID 21744898 DOI: 10.1063/1.3605242 |
0.587 |
|
| 2011 |
Bonnet L, Espinosa-García J, Corchado JC, Liu S, Zhang DH. Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method Chemical Physics Letters. 516: 137-140. DOI: 10.1016/J.Cplett.2011.09.086 |
0.535 |
|
| 2011 |
Martín ME, Sánchez ML, Corchado JC, Muñoz-Losa A, Galván IF, Valle FJOd, Aguilar MA. Theoretical study of the role of solvent Stark effect in electron transitions Theoretical Chemistry Accounts. 128: 783-793. DOI: 10.1007/S00214-010-0839-Y |
0.348 |
|
| 2011 |
Espinosa-García J, Rangel C, Monge-Palacios M, Corchado JC. Kinetics and dynamics study of the H + CCl4 → HCl(v′, j′) + CCl3 reaction Theoretical Chemistry Accounts. 128: 743-755. DOI: 10.1007/S00214-010-0776-9 |
0.624 |
|
| 2010 |
Espinosa-García J, Corchado JC. Quasi-classical trajectory calculations of the hydrogen abstraction reaction H + NH3. Journal of Physical Chemistry A. 114: 6194-6200. PMID 20459146 DOI: 10.1021/Jp101607N |
0.573 |
|
| 2010 |
Espinosa-Garcia J, Bonnet L, Corchado JC. Classical description in a quantum spirit of the prototype four-atom reaction OH + D2. Physical Chemistry Chemical Physics. 12: 3873-3877. PMID 20358082 DOI: 10.1039/B922389D |
0.508 |
|
| 2009 |
Corchado JC, Bravo JL, Espinosa-Garcia J. The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations. Journal of Chemical Physics. 130: 184314-184314. PMID 24527918 DOI: 10.1063/1.4864358 |
0.585 |
|
| 2009 |
Corchado JC, Espinosa-Garcia J. Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations Physical Chemistry Chemical Physics. 11: 10157-10164. PMID 19865772 DOI: 10.1039/B912948K |
0.386 |
|
| 2009 |
Espinosa-García J, Nyman G, Corchado JC. The hydrogen abstraction reaction H + CH4. II. Theoretical investigation of the kinetics and dynamics. Journal of Chemical Physics. 130: 184315. PMID 19449929 DOI: 10.1063/1.3132594 |
0.607 |
|
| 2009 |
Corchado JC, Bravo JL, Espinosa-Garcia J. The hydrogen abstraction reaction H + CH4. I. New analytical potential energy surface based on fitting to ab initio calculations. The Journal of Chemical Physics. 130: 184314. PMID 19449928 DOI: 10.1063/1.3132223 |
0.465 |
|
| 2008 |
Rangel C, Corchado JC, Espinosa-García J. Quasi-classical trajectory calculations in asymmetrically substituted polyatomic systems of the type A + CX3Y --> products: the H + CH3Cl hydrogen abstraction reaction channel. Physical Chemistry Chemical Physics. 10: 6776-6786. PMID 19015781 DOI: 10.1039/B809999E |
0.572 |
|
| 2007 |
Yang M, Corchado JC. Seven dimensional quantum dynamics study of the H2+NH2-->H+NH3 reaction. The Journal of Chemical Physics. 127: 184308. PMID 18020640 DOI: 10.1063/1.2790902 |
0.507 |
|
| 2007 |
Yang M, Corchado JC. Seven-dimensional quantum dynamics study of the H+NH3-->H2+NH2 reaction. Journal of Chemical Physics. 126: 214312. PMID 17567201 DOI: 10.1063/1.2739512 |
0.586 |
|
| 2006 |
Rangel C, Corchado JC, Espinosa-García J. Quasi-classical trajectory calculations analyzing the reactivity and dynamics of asymmetric stretch mode excitations of methane in the H + CH4 reaction. Journal of Physical Chemistry A. 110: 10375-10383. PMID 16942042 DOI: 10.1021/Jp063118W |
0.615 |
|
| 2006 |
Rangel C, Navarrete M, Corchado JC, Espinosa-García J. Potential energy surface, kinetics, and dynamics study of the Cl+CH4-->HCl+CH3 reaction. Journal of Chemical Physics. 124: 124306-124306. PMID 16599673 DOI: 10.1063/1.2179067 |
0.592 |
|
| 2006 |
Sansón J, Corchado JC, Rangel C, Espinosa-Garcia J. Quasiclassical trajectory calculations comparing the reactivity and dynamics of symmetric and asymmetric stretch and the role of the bending mode excitations of methane in the Cl + CH4 reaction. Journal of Chemical Physics. 124: 74312-74312. PMID 16497041 DOI: 10.1063/1.2172608 |
0.498 |
|
| 2006 |
Sanson JA, Sanchez M, Corchado JC. Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: the H2 + Cl hydrogen abstraction reaction. Journal of Physical Chemistry A. 110: 589-599. PMID 16405331 DOI: 10.1021/Jp052849D |
0.537 |
|
| 2006 |
Rangel C, Sanson J, Corchado J, Espinosagarcia J, Nyman G. Product angular distribution for the H+CD4 abstraction reaction: The importance of quantum effects Chemical Physics Letters. DOI: 10.1016/J.Cplett.2006.02.028 |
0.375 |
|
| 2005 |
Navarrete M, Rangel C, Espinosa-García J, Corchado JC. Theoretical Study of the Antioxidant Activity of Vitamin E: Reactions of α-Tocopherol with the Hydroperoxy Radical. Journal of Chemical Theory and Computation. 1: 337-344. PMID 26641305 DOI: 10.1021/Ct0498932 |
0.411 |
|
| 2005 |
Rangel C, Espinosa-Garcia J, Corchado JC. On the Accuracy of an Analytical Potential Energy Surface for the CH4 + Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants Journal of Physical Chemistry A. 109: 8071-8073. DOI: 10.1021/Jp053481N |
0.554 |
|
| 2004 |
Espinosa-Garcı́a J, Rangel C, Navarrete M, Corchado JC. New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces. Journal of Chemical Physics. 121: 5098-5108. PMID 15352801 DOI: 10.1063/1.1784448 |
0.484 |
|
| 2004 |
Corchado JC, Sánchez ML, Aguilar MA. Theoretical study of the relative stability of rotational conformers of alpha and beta-D-glucopyranose in gas phase and aqueous solution. Journal of the American Chemical Society. 126: 7311-9. PMID 15186168 DOI: 10.1021/Ja0398767 |
0.328 |
|
| 2004 |
Duchovic RJ, Volobuev YL, Lynch GC, Truhlar DG, Allison TC, Wagner AF, Garrett BC, Corchado JC. A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems” Computer Physics Communications. 156: 319-322. DOI: 10.1016/S0010-4655(03)00434-X |
0.372 |
|
| 2004 |
Rangel C, Navarrete M, Corchado JC, Espinosa-Garcı́a J. Mechanism and kinetics of the n-propyl bromide and OH reaction using integrated ab initio methods and variational transition-state theory Journal of Molecular Structure-Theochem. 679: 207-224. DOI: 10.1016/J.Theochem.2004.04.019 |
0.457 |
|
| 2004 |
Truhlar DG, Gao J, Garcia-Viloca M, Alhambra C, Corchado J, Luz Sanchez M, Poulsen TD. Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions International Journal of Quantum Chemistry. 100: 1136-1152. DOI: 10.1002/Qua.20205 |
0.51 |
|
| 2002 |
Truhlar DG, Gao J, Alhambra C, Garcia-Viloca M, Corchado J, Sánchez ML, Villà J. The incorporation of quantum effects in enzyme kinetics modeling. Accounts of Chemical Research. 35: 341-9. PMID 12069618 DOI: 10.1021/Ar0100226 |
0.442 |
|
| 2002 |
Fernández-Ramos A, Truhlar DG, Corchado JC, Espinosa-García J. Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates The Journal of Physical Chemistry A. 106: 4957-4960. DOI: 10.1021/Jp014204T |
0.469 |
|
| 2002 |
Alhambra C, Luz Sánchez M, Corchado JC, Gao J, Truhlar DG. Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518] Chemical Physics Letters. 355: 388-394. DOI: 10.1016/S0009-2614(02)00057-X |
0.492 |
|
| 2001 |
Pu J, Corchado JC, Truhlar DG. Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system The Journal of Chemical Physics. 115: 6266-6267. DOI: 10.1063/1.1398581 |
0.572 |
|
| 2001 |
Espinosa-Garcı́a J, Corchado JC. RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method Journal of Chemical Physics. 115: 3021-3030. DOI: 10.1063/1.1382813 |
0.505 |
|
| 2001 |
Alhambra C, Corchado J, Sánchez ML, Garcia-Viloca M, Gao J, Truhlar DG. Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase The Journal of Physical Chemistry B. 105: 11326-11340. DOI: 10.1021/Jp0120312 |
0.448 |
|
| 2001 |
Alhambra C, Luz Sánchez M, Corchado J, Gao J, Truhlar DG. Quantum mechanical tunneling in methylamine dehydrogenase Chemical Physics Letters. 347: 512-518. DOI: 10.1016/S0009-2614(01)00921-6 |
0.477 |
|
| 2000 |
Corchado JC, Truhlar DG, Espinosa-Garcı́a J. Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3 The Journal of Chemical Physics. 112: 9375-9389. DOI: 10.1063/1.481602 |
0.57 |
|
| 2000 |
Espinosa-Garcı́a J, Corchado JC. Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH Journal of Chemical Physics. 112: 5731-5739. DOI: 10.1063/1.481148 |
0.591 |
|
| 2000 |
Kim Y, Corchado JC, Villà J, Xing J, Truhlar DG. Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions The Journal of Chemical Physics. 112: 2718-2735. DOI: 10.1063/1.480846 |
0.513 |
|
| 2000 |
Alhambra C, Corchado JC, Sánchez ML, Gao J, Truhlar DG. Quantum Dynamics of Hydride Transfer in Enzyme Catalysis Journal of the American Chemical Society. 122: 8197-8203. DOI: 10.1021/Ja001476L |
0.447 |
|
| 1999 |
Villà J, Corchado JC, González-Lafont A, Lluch JM, Truhlar DG. Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4→ C2H5 The Journal of Physical Chemistry A. 103: 5061-5074. DOI: 10.1021/Jp990970C |
0.533 |
|
| 1999 |
Fast PL, Corchado JC, Sánchez ML, Truhlar DG. Multi-Coefficient Correlation Method for Quantum Chemistry The Journal of Physical Chemistry A. 103: 5129-5136. DOI: 10.1021/Jp9903460 |
0.385 |
|
| 1999 |
Fast PL, Corchado J, Sanchez ML, Truhlar DG. Optimized Parameters for Scaling Correlation Energy The Journal of Physical Chemistry A. 103: 3139-3143. DOI: 10.1021/Jp9900382 |
0.412 |
|
| 1999 |
Alhambra C, Gao J, Corchado JC, Villà J, Truhlar DG. Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction Journal of the American Chemical Society. 121: 2253-2258. DOI: 10.1021/Ja9831655 |
0.516 |
|
| 1998 |
Fast PL, Corchado JC, Truhlar DG. The calculation of kinetic isotope effects based on a single reaction path Journal of Chemical Physics. 109: 6237-6245. DOI: 10.1063/1.477264 |
0.503 |
|
| 1998 |
Espinosa-Garcı́a J, Sansón J, Corchado JC. The SiH4+H→SiH3+H2 reaction: Potential energy surface, rate constants, and kinetic isotope effects Journal of Chemical Physics. 109: 466-473. DOI: 10.1063/1.476581 |
0.569 |
|
| 1998 |
Corchado JC, Espinosa-García J, Roberto-Neto O, Chuang Y, Truhlar DG. Dual-Level Direct Dynamics Calculations of the Reaction Rates for a Jahn−Teller Reaction: Hydrogen Abstraction from CH4or CD4by O(3P) The Journal of Physical Chemistry A. 102: 4899-4910. DOI: 10.1021/Jp980936I |
0.511 |
|
| 1998 |
Corchado JC, Truhlar DG. Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and Its Application to Geometry Optimization and the Calculation of Vibrational Frequencies The Journal of Physical Chemistry A. 102: 1895-1898. DOI: 10.1021/Jp9800463 |
0.419 |
|
| 1997 |
Villà J, González-Lafont A, Lluch JM, Corchado JC, Espinosa-Garcı́a J. Understanding the activation energy trends for the C2H4+OH→C2H4OH reaction by using canonical variational transition state theory Journal of Chemical Physics. 107: 7266-7274. DOI: 10.1063/1.474967 |
0.531 |
|
| 1997 |
Espinosa-García J, Corchado JC. Analytical Surface for the Reaction with No Saddle-Point NH3 + F → NH2 + FH. Application of Variational Transition State Theory Journal of Physical Chemistry A. 101: 7336-7344. DOI: 10.1021/Jp970234D |
0.585 |
|
| 1997 |
Hu W, Rossi I, Corchado JC, Truhlar DG. Molecular Modeling of Combustion Kinetics. The Abstraction of Primary and Secondary Hydrogens by Hydroxyl Radical The Journal of Physical Chemistry A. 101: 6911-6921. DOI: 10.1021/Jp970188H |
0.471 |
|
| 1997 |
Espinosa-García J, Corchado JC, Truhlar DG. Importance of Quantum Effects for C−H Bond Activation Reactions Journal of the American Chemical Society. 119: 9891-9896. DOI: 10.1021/Ja972209R |
0.567 |
|
| 1996 |
Avalos M, Babiano R, Cabanillas A, Cintas P, Jiménez JL, Palacios JC, Aguilar MA, Corchado JC, Espinosa-García J. Münchnone-Alkene Cycloadditions: Deviations from the FMO Theory. Theoretical Studies in the Search of the Transition State. The Journal of Organic Chemistry. 61: 7291-7297. PMID 11667652 DOI: 10.1021/Jo960483I |
0.435 |
|
| 1996 |
Espinosa‐García J, Corchado JC. Analytical potential energy surface for the CH4+Cl→CH3+ClH reaction: Application of the variational transition state theory and analysis of the kinetic isotope effects Journal of Chemical Physics. 105: 3517-3523. DOI: 10.1063/1.472219 |
0.579 |
|
| 1996 |
Corchado JC, Espinosa‐García J. Theoretical study of the CH4+F→CH3+FH reaction. II. Semiempirical surfaces Journal of Chemical Physics. 105: 3160-3167. DOI: 10.1063/1.472184 |
0.532 |
|
| 1995 |
Espinosa-Garcia J, Corchado JC. Reliability of the Single-Point Calculation Technique at Characteristic Points of the Potential Energy Surface The Journal of Physical Chemistry. 99: 8613-8616. DOI: 10.1021/J100021A026 |
0.436 |
|
| 1995 |
Corchado JC, Espinosa-Garcia J, Hu W, Rossi I, Truhlar DG. Dual-Level Reaction-Path Dynamics (the /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 .fwdarw. H2O + NH2 The Journal of Physical Chemistry. 99: 687-694. DOI: 10.1021/J100002A037 |
0.48 |
|
| 1995 |
Espinosa-García J, Corchado JC, Fernández J, Marquez A. Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X=1, 2, 3) Compounds. Importance Of The Core-Correlation Effects Chemical Physics Letters. 233: 220-226. DOI: 10.1016/0009-2614(94)01412-O |
0.399 |
|
| 1994 |
Espinosa-García J, Valle FJOd, Corchado JC. Transition state theory and Eckart's tunnelling factor: a good approximation for the calculation of bimolecular rate constants? Chemical Physics. 183: 95-100. DOI: 10.1016/0301-0104(94)00069-7 |
0.497 |
|
| 1994 |
Espinosa-Garcia J, Ojalvo EA, Corchado JC. Theoretical rate constants: on the error cancellation using conventional transition-state theory and Wigner's tunnelling correction Journal of Molecular Structure-Theochem. 303: 131-139. DOI: 10.1016/0166-1280(94)80179-7 |
0.418 |
|
| 1994 |
Espinosa-Garcia J, Corchado JC. Theoretical values of the enthalpies of formation of the SH and HSO radicals Chemical Physics Letters. 218: 128-132. DOI: 10.1016/0009-2614(93)E1448-P |
0.387 |
|
| 1993 |
Corchado JC, Valle FJOd, Espinosa-Garcia J. Theoretical study of intermediate complexes and the saddle point for ammonia + hydroxyl .fwdarw. amidogen + water The Journal of Physical Chemistry. 97: 9129-9132. DOI: 10.1021/J100138A011 |
0.481 |
|
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