91 results on '"Truhlar, Donald, G."'
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2. Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A2Σ+) by H2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix
3. Corrigendum: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments
4. Berichtigung: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments
5. Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible
6. Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets
7. Computational Studies of Photocatalysis with Metal–Organic Frameworks
8. Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments
9. Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen‐Bonding Interactions in Solution
10. Über Oxidationszahl‐Obergrenzen in der Chemie
11. On the Upper Limits of Oxidation States in Chemistry
12. All‐Organic Rechargeable Battery with Reversibility Supported by “Water‐in‐Salt” Electrolyte
13. ChemInform Abstract: Oxidation State 10 Exists.
14. Oxidation State 10 Exists
15. ChemInform Abstract: Transition‐Metal‐Doped M‐Li8ZrO6 (M: Mn, Fe, Co, Ni, Cu, Ce) as High‐Specific‐Capacity Li‐Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization.
16. Graphene‐Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium–Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides
17. ChemInform Abstract: Y‐Doped Li8ZrO6: A Li‐Ion Battery Cathode Material with High Capacity.
18. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
19. ChemInform Abstract: B2N2O4: Prediction of a Magnetic Ground State for a Light Main‐Group Molecule.
20. ChemInform Abstract: Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks
21. ChemInform Abstract: Nanothermodynamics of Metal Nanoparticles
22. ChemInform Abstract: Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
23. ChemInform Abstract: Chemical Reactivity Inverse Solvent Design
24. Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory
25. The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study
26. ChemInform Abstract: Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution
27. ChemInform Abstract: Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
28. Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions
29. ChemInform Abstract: Density Functional Theory for Transition Metals and Transition Metal Chemistry
30. Optical model for electron scattering by ar at 30-3000 eV: Test of the adiabatic model for charge polarization and a quasi-free scattering model for inelastic effects
31. Recent progress in atomic and molecular collisions and the interface with electronic structure theory
32. Generalized newton variational principle-ℒ︁2 amplitude density treatment of the 3-dimensional quantal reaction F + H2 → HF(vf) + H: Comparison of reaction probabilities and state-to-state collisional delay times for zero and nonzero total angular momentum
33. Effective potential approach to electron-molecule scattering theory
34. Dispersion-equation approach to obtaining complex optical potentials for electron scattering
35. Quasiclassical predictions of final vibrational state distributions in reactive and nonreactive collisions
36. ChemInform Abstract: A Universal Approach to Solvation Modeling
37. ChemInform Abstract: Variational Transition State Theory in the Treatment of Hydrogen Transfer Reactions
38. ChemInform Abstract: Density Functionals with Broad Applicability in Chemistry
39. ChemInform Abstract: Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface
40. QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here?
41. Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties
42. Dynamic Contributions to the Free Energy Barrier of an Enzymatic Reaction
43. Modeling the Kinetics of Bimolecular Reactions
44. Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
45. Mechanisms and Free Energies of Enzymatic Reactions
46. Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reaction
47. Variational Transition-State Theory and Multidimensional Tunneling for Simple and Complex Reactions in the Gas Phase, Solids, Liquids, and Enzymes
48. Non‐Born—Oppenheimer Molecular Dynamics
49. Valence bond theory for chemical dynamics
50. Improved Density Functionals for Water.
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