Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
Alecu, I. M, Zheng, Jingjing, Zhao, Yan, Truhlar, Donald G
Published in Journal of chemical theory and computation (14.09.2010)
Published in Journal of chemical theory and computation (14.09.2010)
Get full text
Journal Article
How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?
Xu, Xuefei, Alecu, I. M, Truhlar, Donald G
Published in Journal of chemical theory and computation (14.06.2011)
Published in Journal of chemical theory and computation (14.06.2011)
Get full text
Journal Article
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights
Alecu, I. M, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.04.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.04.2011)
Get full text
Journal Article
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
JINGJING ZHENG, TAO YU, PAPAJAK, Ewa, ALECU, I. M, MIELKE, Steven L, TRUHLAR, Donald G
Published in Physical chemistry chemical physics : PCCP (01.01.2011)
Published in Physical chemistry chemical physics : PCCP (01.01.2011)
Get full text
Journal Article
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants
Alecu, I. M, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2011)
Get full text
Journal Article
Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon‑1 in n‑Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling
Alecu, I. M, Zheng, Jingjing, Papajak, Ewa, Yu, Tao, Truhlar, Donald G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.12.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.12.2012)
Get full text
Journal Article
Thermochemistry Is Not a Lower Bound to the Activation Energy of Endothermic Reactions: A Kinetic Study of the Gas-Phase Reaction of Atomic Chlorine with Ammonia
Gao, Yide, Alecu, I. M, Hsieh, P-C, Morgan, Brad P, Marshall, Paul, Krasnoperov, Lev N
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.06.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.06.2006)
Get full text
Journal Article
Studies of the Kinetics and Thermochemistry of the Forward and Reverse Reaction Cl + C6H6 = HCl + C6H5
Alecu, I. M, Gao, Yide, Hsieh, P-C, Sand, Jordan P, Ors, Ahmet, McLeod, A, Marshall, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.05.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.05.2007)
Get full text
Journal Article
Correction to “Computational Study of the Thermochemistry of N2O5 and the Kinetics of the Reaction N2O5 + H2O → 2 HNO3”
Alecu, I. M, Marshall, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2016)
Get full text
Journal Article
Correction to "Computational Study of the Thermochemistry of N 2 O 5 and the Kinetics of the Reaction N 2 O 5 + H 2 O → 2 HNO 3 "
Alecu, I M, Marshall, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2016)
Get full text
Journal Article
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries
Yu, Haoyu S., Fiedler, Lucas J., Alecu, I.M., Truhlar, Donald G.
Published in Computer physics communications (01.01.2017)
Published in Computer physics communications (01.01.2017)
Get full text
Journal Article
Reactions of hydrazine with the amidogen radical and atomic hydrogen
Gao, Yide, Alecu, I. M., Hashemi, Hamid, Glarborg, Peter, Marshall, Paul
Published in Proceedings of the Combustion Institute (20.08.2022)
Get full text
Published in Proceedings of the Combustion Institute (20.08.2022)
Journal Article
Computational Study of the Thermochemistry of N 2 O 5 and the Kinetics of the Reaction N 2 O 5 + H 2 O → 2 HNO 3
Alecu, I. M., Marshall, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.12.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.12.2014)
Get full text
Journal Article
Computational Study of the Thermochemistry of N sub(2)O sub(5) and the Kinetics of the Reaction N sub(2)O sub(5) + H sub(2)O arrow right 2 HNO sub(3)
Alecu, I M, Marshall, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.02.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.02.2014)
Get full text
Journal Article
Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries
Yu, Haoyu S., Fiedler, Lucas J., Alecu, I. M., Truhlar, Donald G.
Published in Computer physics communications (01.01.2017)
Published in Computer physics communications (01.01.2017)
Get full text
Journal Article
High-temperature kinetics of the reaction between chlorine atoms and hydrogen sulfide
Gao, Yide, Alecu, I.M., Goumri, A., Marshall, Paul
Published in Chemical physics letters (16.03.2015)
Published in Chemical physics letters (16.03.2015)
Get full text
Journal Article
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants
Alecu, I. M., Truhlar, Donald G.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.12.2011)
Get full text
Journal Article
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. Part I: Accurate Thermochemistry and Barrier Heights
Alecu, I. M., Truhlar, D. G.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.04.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.04.2011)
Get full text
Journal Article