366 results on '"Helgaker, Trygve"'
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2. A variational reformulation of molecular properties in electronic-structure theory
3. Exchange-only virial relation from the adiabatic connection
4. Molecular vibrations in the presence of velocity-dependent forces
5. Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field
6. Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field
7. Carbon dioxide adsorption to UiO-66: theoretical analysis of binding energy and NMR properties
8. Foreword
9. Magnetic-translational sum rule and approximate models of the molecular Berry curvature
10. Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
11. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
12. Molecular dynamics of linear molecules in strong magnetic fields
13. cubanes
14. Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, Rh)
15. DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
16. Revealing the exotic structure of molecules in strong magnetic fields
17. Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields
18. Lutosław Wolniewicz (1930–2020)
19. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
20. Perturbation Theory
21. Gaussian Basis Sets
22. Multiconfigurational Self-Consistent Field Theory
23. Hartree-Fock Theory
24. Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature
25. Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields
26. Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
27. A Theoretical Study on Proton Conduction Mechanism in BaZrO3 Perovskite
28. Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method
29. A quantum-mechanical non-Born–Oppenheimer model of a molecule in a strong magnetic field
30. First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
31. Foreword: Prof. Gauss Festschrift
32. Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster
33. Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster
34. Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster
35. Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster
36. Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster
37. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
38. Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
39. Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum
40. New density-functional approximations and beyond: general discussion
41. New approaches to study excited states in density functional theory: general discussion
42. Strong correlation in density functional theory: general discussion
43. Challenges for large scale simulation: general discussion
44. Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories
45. Self-consistent field methods applied to large molecular systems
46. The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations
47. Spin-Spin Coupling Constants with HF and DFT Methods
48. Wave Function–Based Quantum Chemistry
49. Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”
50. Molecular polarizabilities and magnetizabilities
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