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)
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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)
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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)
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Journal Article
1-Deoxysphingolipids
Lone, M.A., Santos, T., Alecu, I., Silva, L.C., Hornemann, T.
Published in Biochimica et biophysica acta. Molecular and cell biology of lipids (01.04.2019)
Published in Biochimica et biophysica acta. Molecular and cell biology of lipids (01.04.2019)
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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)
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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)
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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)
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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)
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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)
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Journal Article
Elevation of plasma 1-deoxy-sphingolipids in type 2 diabetes mellitus: a susceptibility to neuropathy?
Dohrn, M. F., Othman, A., Hirshman, S. K., Bode, H., Alecu, I., Fähndrich, E., Karges, W., Weis, J., Schulz, J. B., Hornemann, T., Claeys, K. G.
Published in European journal of neurology (01.05.2015)
Published in European journal of neurology (01.05.2015)
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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)
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Journal Article
Sphingolipids and deoxysphingolipids in diabetes
Schofield, J.D, Steiner, R, Liu, Y, Hobkirk, J, Siahmansur, T, Pemberton, P, Azmi, S, Alecu, I, Whitelaw, D, Carroll, S, von Eckardstein, A, Hornemann, T, Soran, H
Published in Atherosclerosis (01.12.2016)
Published in Atherosclerosis (01.12.2016)
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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)
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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)
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Journal Article
Further tailoring of material properties in non-equimolar aluminium titanate ceramic materials
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Journal Article
Conference Proceeding