4,532 results on '"Truhlar, Donald G."'
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402. M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications
403. Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving
404. Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research
405. Dispersion Forces: Neither Fluctuating Nor Dispersing
406. Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness
407. Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments
408. Vibrational Energy Transfer and Collision-Induced Dissociation in O+O2 Collisions
409. HLE17: An Efficient Way To Predict Band Gaps of Complex Materials
410. Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
411. Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal–Organic Framework
412. Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry
413. Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks
414. Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems
415. Dual Lithiophilic Structure for Uniform Li Deposition
416. Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations
417. State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound
418. Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
419. Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins
420. Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory
421. Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
422. Effective Electrochemical Charge Storage in the High-Lithium Compound Li8ZrO6
423. State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine
424. The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks
425. Kinetics of the Toluene Reaction with OH Radical
426. Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol
427. Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
428. A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries
429. Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry
430. Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
431. Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?
432. Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity
433. Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts
434. Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework
435. Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical
436. Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation
437. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
438. Variational Transition-State Theory with Multidimensional, Semiclassical, Ground-State Transmission Coefficients
439. Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation
440. POTLIB 2001: A potential energy surface library for chemical systems
441. RMPROP: A Computer Program for Quantum Mechanical Close Coupling Calculations for Inelastic Collisions
442. Role of Triplet States in the Photodynamics of Aniline.
443. Anionic Oxygen Redox in the High-Lithium Material Li8SnO6.
444. Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets
445. Effective Potentials for Intermediate-Energy Electron Scattering: Testing Theoretical Models
446. Some Relationships between Different Uses of the Electrostatic Potential
447. Introduction: The Role of the Electrostatic Potential in Chemistry
448. Determination of the Bottleneck Regions of Potential Energy Surfaces for Atom Transfer Reactions by Variational Transition State Theory
449. Reaction, Dissociation, and Energy Transfer as a Function of Initial State for H + H2 on an Accurate Ab Initio Potential Energy Surface
450. Diabatization based on the dipole and quadrupole: The DQ method.
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