103 results on '"Truhlar, Donald G."'
Search Results
2. QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
3. PotLib 2023: New version of a potential energy surface library for chemical systems
4. Polyrate 2023: A computer program for the calculation of chemical reaction rates for polyatomics. New version announcement
5. TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement
6. Reproducibility of calculations on Li species with correlation-consistent basis sets
7. MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates
8. TUMME: Tsinghua University Minnesota Master Equation program
9. Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator
10. Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation
11. Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
12. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries
13. 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
14. A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries
15. The muonic He atom and a preliminary study of the [formula omitted] reaction
16. Properties of nonadiabatic couplings and the generalized Born–Oppenheimer approximation
17. POTLIB 2001: A potential energy surface library for chemical systems
18. Stabilization methods for quantum mechanical resonance states of four-body systems
19. An MIMD strategy for quantum mechanical reactive scattering calculations
20. Parallel Fourier Path-Integral Monte Carlo calculations of absolute free energies and chemical equilibria
21. Multi-coefficient Gaussian-3 method for calculating potential energy surfaces
22. Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis
23. Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions.
24. Applications and validations of the Minnesota density functionals
25. A ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies
26. Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations
27. Obtaining the right orbitals is the first step to calculating accurate binding energies for Cu+ ion
28. The use of rotationally and orbitally adiabatic basis functions to calculate rotational excitation cross sections for atom-molecule collisions
29. Test of the infinite-order sudden approximation for electron scattering at intermediate energy
30. Tests of semiclassical treatments of vibrational-translational energy transfer collinear collisions of helium with hydrogen molecules
31. Classical S matrix: numerical applications to classically allowed chemical reactions
32. Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions
33. Variational transition state theory calculations of thermal rate coefficients for the O( 3P)+HCl reaction
34. Quantum mechanical and 13C dynamic NMR study of 1,3-dimethylthiourea conformational isomerizations
35. Diffusion of hydrogen, deuterium, and tritium on the (100) plane of copper: Reaction-path formulation, variational transition state theory, and tunneling calculations
36. An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials
37. New version of program for calculating differential and integral cross sections for quantum mechanical scattering problems from reactance or transition matrices
38. Long-standing themes in computational chemical dynamics
39. MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
40. Time-dependent wavepacket algorithm for inelastic molecule-molecule scattering
41. Iterative methods for solving the non-sparse equations of quantum mechanical reactive scattering
42. POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates
43. Continuum exchange integrals for algebraic variational calculations of electron-atom scattering using slater-type orbitals as basis functions
44. POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
45. ABCRATE: A program for the calculation of atom-diatom reaction rates
46. MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants
47. POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
48. Trajectory calculations and converged quantum cross sections for D + H 2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface
49. New techniques for the study of non-equilibrium effects in non-first-order systems
50. Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.