28 results on '"Kirtman, Bernard"'
Search Results
2. CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
3. Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation
4. Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method
5. First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes
6. Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules
7. Surfaces, Shapes, and Bulk Properties of Crystals
8. Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets
9. Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals
10. Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme
11. Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts
12. A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
13. Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides
14. Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28
15. The First and Second Static Electronic Hyperpolarizabilities of Zigzag Boron Nitride Nanotubes. An ab Initio Approach through the Coupled Perturbed Kohn–Sham Scheme
16. Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene
17. Electric Field Simulation of Substituents in Donor−Acceptor Polyenes: A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities
18. Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems
19. Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size
20. Transition State for 1,2 Hydrogen Halide Elimination from Ethyl Halides
21. Ab initio versus molecular mechanics calculations for conformational energies of 2-propanol and cyclohexanol
22. Are bonds bent? To what extent do bond orbitals follow nuclear motions?
23. Synthesis, in vitro acetylcholine-storage-blocking activities, and biological properties of derivatives and analogs of trans-2-(4-phenylpiperidino)cyclohexanol (vesamicol)
24. Orbital hybridization
25. Molecular electronic structure by combination of fragments
26. Valence bond calculation of nuclear spin-spin coupling constants. 2. Coupled valence bond perturbation theory
27. Valence shell electron pair interactions in water and hydrogen sulfide. A test of the valence shell electron pair repulsion theory
28. The elimination of hydrogen fluoride from vibrationally excited 1,1,2-trifluorethane
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.