Donald Truhlar American chemist
Truhlar, Donald G., 1944-....
Truhlar, Donald G.
VIAF ID: 33201704 (Personal)
Permalink: http://viaf.org/viaf/33201704
Preferred Forms
- 100 0 _ ‡a Donald Truhlar ‡c American chemist
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- 100 1 _ ‡a Truhlar, Donald G.
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- 100 1 _ ‡a Truhlar, Donald G. ‡d 1944-
- 100 1 _ ‡a Truhlar, Donald G. ‡d 1944-
- 100 1 0 ‡a Truhlar, Donald G., ‡d 1944-
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- 100 1 _ ‡a Truhlar, Donald G., ‡d 1944-....
4xx's: Alternate Name Forms (17)
Works
Title | Sources |
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Chemical applications of atomic and molecular electrostatic potentials : reactivity, structure, scattering, and energetics of organic, inorganic, and biological systems | |
Density functional study of CO and NO adsorption on Ni-doped MgO(100) | |
Density functional study of methyl radical association kinetics. | |
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT | |
Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange | |
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes | |
Dependence of reaction attributes, including differential cross sections and resonance features, on changes in the potential energy surface for the F+D2reaction | |
Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. | |
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions | |
Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4 | |
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. | |
Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations | |
Direct calculation of the reactive transition matrix by L2 quantum mechanical variational methods with complex boundary conditions | |
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen | |
Direct diabatization based on nonadiabatic couplings: the N/D method | |
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals | |
Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions | |
Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen | |
Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions. | |
Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals | |
Dissociation potential for breaking a CH bond in methane | |
Do classical oscillators with quantum effective potentials simulate quantal oscillators in energy transfer collisions? | |
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals? | |
Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings? | |
Domain-based parallelism and problem decomposition methods in computational science and engineering | |
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? | |
Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics | |
Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections. | |
Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam | |
Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity. | |
Dual Lithiophilic Structure for Uniform Li Deposition | |
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory | |
Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K | |
Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes | |
Dynamics of gas-phase reactions of muonium | |
Dynamics of the Cl+H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations | |
Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation | |
Editorial | |
Effect of Charge Polarization on Inelastic Scattering: Differential and Integral Cross Sections for Excitation of the2S1State of Helium by Electron Impact | |
Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions | |
Effect of energy dependence of the density of states on pressure-dependent rate constants | |
Effect of hydration and dimerization of the formamidine rearrangement | |
Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl | |
Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H | |
Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces | |
Effective Electrochemical Charge Storage in the High-Lithium Compound Li8ZrO6 | |
Effective potential approach to electron-molecule scattering theory | |
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory | |
Effects of O18 isotopic substitution on the rotational spectra and potential splitting in the OH–OH2 complex: Improved measurements for O16H–O16H2 and O18H–O18H2, new measurements for the mixed isotopic forms, and ab initio calculations of the | |
Effects of the Pauli principle on electron scattering by open‐shell targets | |
Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene. | |
Efficient Approach to Reactive Molecular Dynamics with Accurate Forces | |
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ | |
Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics. | |
Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions | |
General parameterized SCF model for free energies of solvation in aqueous solution | |
Mathematical frontiers in computational chemical physics | |
Multiparticle quantum scattering with applications to nuclear, atomic and molecular physics | |
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane | |
Practical iterative methods for large scale computations : proceedings | |
Rational drug design | |
Resonances in electron-molecule scattering, van der Waals complexes, and reactive chemical dynamics | |
Supercomputer research in chemistry and chemical engineering | |
Theoretical Chemistry Accounts : New Century Issue | |
Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998 |