Search Results - "Truhlar, Donald G."

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics by Peverati, Roberto, Truhlar, Donald G.

“…KohnSham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on…”
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Valence bond theory for chemical dynamics by Truhlar, Donald G.

“…This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence…”
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Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation by Peverati, Roberto, Truhlar, Donald G

“…The Minnesota family of exchange–correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs,…”
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Self-Interaction Error in Density Functional Theory: An Appraisal by Bao, Junwei Lucas, Gagliardi, Laura, Truhlar, Donald G

“…Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn–Sham…”
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Revised M06 density functional for main-group and transition-metal chemistry by Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., He, Xiao

“…We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree–Fock exchange to the revM06-L functional form…”
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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions by Zhao, Yan, Truhlar, Donald G

“…The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad accuracy for main group chemistry. In the present article we make the…”
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Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry by Long, Bo, Bao, Junwei Lucas, Truhlar, Donald G.

“…Elucidating atmospheric oxidation mechanisms is necessary for estimating the lifetimes of atmospheric species and understanding secondary organic aerosol…”
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Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory by Zhang, Dayou, Truhlar, Donald G

“…Accurately predicting the spin splitting energy of chemical species is important for understanding their reactivity and magnetic properties, but it is very…”
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Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics by Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., He, Xiao

“…We present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L)…”
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Transition state theory for enzyme kinetics by Truhlar, Donald G.

“…[Display omitted] •I discuss the foundations of transition state theory.•The use of free energy surfaces is explained.•I emphasize ensemble-averaged…”
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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation by Ribeiro, Raphael F, Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

“…We find that vibrational contributions to a solute’s free energy are in general insensitive to whether the solute vibrational frequencies are computed in the…”
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How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals? by Zhao, Yan, Truhlar, Donald G

“…The performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed…”
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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks by Odoh, Samuel O, Cramer, Christopher J, Truhlar, Donald G, Gagliardi, Laura

“…Odoh et al explore quantum-chemical characteriation of the properties and reactions of metal-organic frameworks. They focus on topics such as electronic…”
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Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals by Zhao, Yan, Truhlar, Donald G

“…The present study compares the accuracy of 30 density functionals for four databases of reaction energies studied recently by Grimme and co-workers. For 20 of…”
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Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights by Papajak, Ewa, Truhlar, Donald G

“…We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z” basis sets of Dunning and…”
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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions by Marenich, Aleksandr V, Cramer, Christopher J, Truhlar, Donald G

“…We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the…”
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The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights by Zheng, Jingjing, Zhao, Yan, Truhlar, Donald G

“…The diverse barrier height database DBH24 is updated by using W4 and W3.2 data (Karton, A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, G. C.; Martin, J. M. L. J…”
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Density Functionals for Noncovalent Interaction Energies of Biological Importance by Zhao, Yan, Truhlar, Donald G

“…Forty density functionals and one wavefunction method are assessed against a recently published database of accurate noncovalent interaction energies of…”
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Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases by Marenich, Aleksandr V, Jerome, Steven V, Cramer, Christopher J, Truhlar, Donald G

“…We propose a novel approach to deriving partial atomic charges from population analysis. The new model, called Charge Model 5 (CM5), yields class IV partial…”
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Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries by Alecu, I. M, Zheng, Jingjing, Zhao, Yan, Truhlar, Donald G

“…Optimized scale factors for calculating vibrational harmonic and fundamental frequencies and zero-point energies have been determined for 145 electronic model…”
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