111 results on '"Knowles, Peter J."'
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2. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes
3. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
4. Perturbation-adapted perturbation theory
5. The determination of point groups from imprecise molecular geometries
6. Coupling electrons and vibrations in molecular quantum chemistry
7. Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing
8. The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature
9. Polaritonic coupled-cluster theory
10. The Molpro quantum chemistry package
11. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
12. Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers
13. Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping
14. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence
15. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory
16. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
17. An Extended Computational Study of Criegee Intermediate–Alcohol Reactions
18. Electron Correlation in Small Molecules and the Configuration Interaction Method
19. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations
20. Reply to “Comment on “Nonuniqueness of algebraic first-order density-matrix functionals” ”
21. Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory
22. Quantum Chemistry in Dataflow: Density-Fitting MP2
23. One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
24. Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations
25. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
26. Nonuniqueness of algebraic first-order density-matrix functionals
27. What Is the Price of Open-Source Software?
28. Foreword
29. Compressive sampling in configuration interaction wavefunctions
30. Nicholas Charles Handy. 17 June 1941 — 2 October 2012
31. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory
32. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems
33. Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking
34. Quasi-variational coupled cluster theory
35. Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations
36. Approximate variational coupled cluster theory
37. Molpro: a general‐purpose quantum chemistry program package
38. Improved version of parallel programming interface for distributed data with multiple helper servers
39. Benchmark studies of variational, unitary and extended coupled cluster methods
40. A linked electron pair functional
41. Hans-Joachim Werner
42. Parallel programming interface for distributed data
43. High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene
44. Fast Hartree–Fock theory using local density fitting approximations
45. Theoretical rovibrational line intensities in the electronic ground state of ozone
46. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
47. High-Accuracy ab Initio Rotation-Vibration Transitions for Water
48. Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system
49. Theoretical determination of the vibrational levels of NH+3and its isotopomers
50. Insertion and Abstraction Pathways in the ReactionO(D21)+H2→OH+H
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