4,533 results on '"Truhlar, Donald G."'
Search Results
302. Quantum dynamics of hydride transfer in enzyme catalysis
303. MC-QCISD: multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations
304. Adiabatic connection for kinetics
305. Prediction of vapor pressures from self-solvation free energies calculated by the SM5 series of universal solvation models
306. A universal solvation model based on class IV charges and the intermediate neglect of differential overlap for the spectroscopy molecular orbital method
307. Multidimensional transition state theory and the validity of Grote-Hynes theory
308. How should we calculate transition state geometries for radical reactions? The effect of spin contamination on the prediction of geometries for open-shell saddle points
309. Are semiclassical methods accurate for electronically nonadiabatic transitions between weakly coupled potential energy surfaces?
310. Implicit solvation models: equilibria, structure, spectra, and dynamics
311. Multi-coefficient correlation method for quantum chemistry
312. Optimized parameters for scaling correlation energy
313. Transition state resonances in the reaction Cl + H2 -> HCl + H
314. Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction
315. MIDI! basis set for silicon, bromine, and iodine
316. The Role of Electrostatics in Chemistry 214th American Chemical Society National Meeting, Las Vegas, Nevada, USA, September 8–10, 1997: 214th American Chemical Society National Meeting, Las Vegas, Nevada, USA, September 8–10, 1997
317. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems† †Electronic supplementary information (ESI) available: Singlet–triplet energy gaps for CASSCF(4,4), CASSCF(8,8), DFP-1, DFP-3, and KS-DFT methods, numbers of CSFs with more significant figures, occupation numbers for HONO–1, HONO, LUNO and LUNO+1 for FP-1 and DFP-1, singlet–triplet energy gap (kcal mol–1) of decacene for DFP-1 partition with other geometries, singlet–triplet energy gap (kcal mol–1) of hexacene for different on-top functionals, molecular geometries, and absolute energies. See DOI: 10.1039/c6sc05036k Click here for additional data file
318. Variational transition state theory
319. Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory.
320. Potential energy surface for high-energy N + N2 collisions.
321. A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents
322. Variational transition state theory without the minimum-energy path
323. Quantum chemical analysis of para-substitution effects on the electronic structure of phenylnitrenium ions in the gas phase and aqueous solution
324. Erratum: "Potential energy surface of triplet N2O2" [J. Chem. Phys. 144, 024310 (2016)].
325. NON-BORN-OPPENHEIMER CHEMISTRY: POTENTIAL SURFACES, COUPLINGS, AND DYNAMICS
326. Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces
327. Reactive and Nonreactive Collisions between NO(X2Π) and O(3P) under Hyperthermal Conditions
328. Recommendation of Orbitals for G0W0Calculations on Molecules and Crystals
329. Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform
330. The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges
331. Potential Energy Surfaces
332. Perspective: Kohn-Sham density functional theory descending a staircase.
333. Blind test of density-functional-based methods on intermolecular interaction energies.
334. A quasiclassical trajectory study of the N2(X¹Σ) + O(³P) → NO(X²Π) + N(4S) reaction.
335. Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes.
336. The DQ and DQΦ electronic structure diabatization methods: Validation for general applications.
337. A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies.
338. Potential energy surface of triplet N2O2.
339. OMNISOL: fast prediction of free energies of solvation and partition coefficients
340. Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4 + H -> C2H5: variable scaling of external correlation energy for association reactions
341. Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer
342. Integrated molecular orbital method with harmonic cap for molecular forces and its application to geometry optimization and the calculation of vibrational frequencies
343. Test of trajectory surface hopping against accurate quantum dynamics for an electronically nonadiabatic chemical reaction
344. Reaction-path dynamics in redundant internal coordinates
345. Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries
346. Class IV charge models: A new semiempirical approach in quantum chemistry
347. Continuum Solvation Models
348. Kinetic isotope studies of the gas-phase reaction (H,D,Mu)+HBr→(H,D,Mu)H+Br
349. Singlet-triplet splittings and 1,2-hydrogen shift barriers for methylphenylborenide, methylphenylcarbene, and methylkphenylnitrenium in the gas phase and solution. What a difference a charge makes
350. Importance of quantum effects for C-H bond activation reactions
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.