418 results on '"Truhlar, Donald G."'
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2. Kinetics and Mechanism of the Singlet Oxygen Atom Reaction with Dimethyl Ether.
3. Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients.
4. Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth.
5. Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories.
6. Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory.
7. Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5A′ States and Fourteen Coupled 3A′ States of O + O2.
8. M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures.
9. Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory.
10. Comparing Density Functional Theory Metal–Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation.
11. ChemPotPy: A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices.
12. Bioinspired Cu(II) Defect Sites in ZIF‑8 for Selective Methane Oxidation.
13. Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation.
14. An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory.
15. Kinetics of Sulfur Trioxide Reaction with Water Vapor to Form Atmospheric Sulfuric Acid.
16. Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules.
17. Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2.
18. Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential.
19. Linearized Pair-Density Functional Theory.
20. Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction.
21. New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States.
22. Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops.
23. Chemical Bonding in Isoelectronic NdO2 and SmO22+.
24. Electronic Excitation of ortho-Fluorothiophenol.
25. Decoherence and Its Role in Electronically Nonadiabatic Dynamics.
26. Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals.
27. Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions.
28. Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory: The Lowest Doublet States Responsible for the N(4Su) + C2(a3Πu) → CN(X2Σ...
29. Nonadiabatic Dynamics of 1,3-Cyclohexadiene by Curvature-Driven Coherent Switching with Decay of Mixing.
30. Application of Multiconfiguration Pair-Density Functional Theory to the Diels–Alder Reaction.
31. Quantitative Kinetics of HO2 Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All Important.
32. Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection.
33. Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH.
34. Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu Nanoparticles in UiO-66.
35. Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces.
36. Li8MnO6: A Novel Cathode Material with Only Anionic Redox.
37. Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings.
38. Recommendation of Orbitals for G0W0 Calculations on Molecules and Crystals.
39. Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform.
40. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory.
41. How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?
42. Computational chemistry of polyatomic reaction kinetics and dynamics: the quest for an accurate C[H.sub.5] potential energy surface
43. Aggregation of alkyllithiums in tetrahydrofuran
44. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
45. Optimizing the performance of the multiconfiguration mechanics method
46. Modeling the kinetics of bimolecular reactions
47. Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions
48. Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters
49. Comparative DFT study of van der Waals complexes: Rare-gas dimers, alkaline-earth dimers, zinc dimers, and zinc-rare-gas dimers
50. Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants
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