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Chemistry (Weinheim an Der Bergstrasse, Germany)|September 21, 2004
The calculation of indirect nuclear spin-spin coupling constants in large moleculesMark A Watson, Paweł Sałek, Peter Macak, et al.The Journal of Chemical Physics|December 22, 2023
Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionalsDavid J TozerThe Journal of Chemical Physics|July 16, 2021
Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvatureTanner Culpitt, Laurens D M Peters, Erik I Tellgren, et al.Inorganic Chemistry|November 23, 2020
First-Principles Calculation of <sup>1</sup>H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and DynamicsAbril C Castro, David Balcells, Michal Repisky, et al.The Journal of Chemical Physics|February 2, 2022
Analytic calculation of the Berry curvature and diagonal Born-Oppenheimer correction for molecular systems in uniform magnetic fieldsTanner Culpitt, Laurens D M Peters, Erik I Tellgren, et al.Physical Chemistry Chemical Physics : PCCP|October 18, 2023
Carbon dioxide adsorption to UiO-66: theoretical analysis of binding energy and NMR propertiesMichiko Atsumi, Jia-Jia Zheng, Erik Tellgren, et al.Journal of Chemical Theory and Computation|May 26, 2016
Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix MethodElisa Rebolini, Róbert Izsák, Simen Sommerfelt Reine, et al.The Journal of Chemical Physics|November 19, 2005
The accuracy of ab initio molecular geometries for systems containing second-row atomsSonia Coriani, Domenico Marchesan, Jürgen Gauss, et al.The Journal of Chemical Physics|December 3, 2008
The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matricesStinne Høst, Jeppe Olsen, Branislav Jansík, et al.The Journal of Chemical Physics|September 8, 2014
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contributionPatrick Merlot, Róbert Izsák, Alex Borgoo, et al.Pageof 18