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The Journal of Chemical Physics|April 7, 2007
Linear-scaling symmetric square-root decomposition of the overlap matrixBranislav Jansík, Stinne Host, Poul Jorgensen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|January 29, 2008
Static and frequency-dependent dipole-dipole polarizabilities of all closed-shell atoms up to radium: a four-component relativistic DFT studyRadovan Bast, Andreas Hesselmann, Paweł Sałek, et al.
The Journal of Physical Chemistry. A|July 15, 2006
Atmospheric chemistry of CHF2CHO: study of the IR and UV-vis absorption cross sections, photolysis, and OH-, Cl-, and NO3-initiated oxidationStig R Sellevåg, Yngve Stenstrøm, Trygve Helgaker, et al.
The Journal of Chemical Physics|August 14, 2008
Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scalingThomas Kjaergaard, Poul Jørgensen, Jeppe Olsen, et al.
The Journal of Chemical Physics|November 12, 2024
Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phaseTanner Culpitt, Erik I Tellgren, Laurens D M Peters, et al.
The Journal of Chemical Physics|July 23, 2004
Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis setsMark A Watson, Nicholas C Handy, Aron J Cohen, et al.
Journal of Chemical Theory and Computation|January 27, 2023
Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic FieldLaurens D M Peters, Tanner Culpitt, Erik I Tellgren, et al.
The Journal of Chemical Physics|October 8, 2022
Magnetic-translational sum rule and approximate models of the molecular Berry curvatureLaurens D M Peters, Tanner Culpitt, Erik I Tellgren, et al.
The Journal of Chemical Physics|April 1, 2023
Molecular vibrations in the presence of velocity-dependent forcesErik I Tellgren, Tanner Culpitt, Laurens D M Peters, et al.
The Journal of Chemical Physics|March 22, 2023
Time-dependent nuclear-electronic orbital Hartree-Fock theory in a strong uniform magnetic fieldTanner Culpitt, Laurens D M Peters, Erik I Tellgren, et al.
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