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The Journal of Physical Chemistry. A|December 4, 2025
A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response TheoryXiang Yuan, Loïc Halbert, Lucas Visscher, et al.Journal of Chemical Theory and Computation|February 8, 2021
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual SpinorsBruno Senjean, Souloke Sen, Michal Repisky, et al.The Journal of Physical Chemistry. A|May 12, 2021
Understanding the Relation between Structural and Spectral Properties of Light-Harvesting Complex IISouloke Sen, Vincenzo Mascoli, Nicoletta Liguori, et al.The Journal of Chemical Physics|March 18, 2006
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2Timo Fleig, Hans Jørgen Aa Jensen, Jeppe Olsen, et al.Physical Chemistry Chemical Physics : PCCP|March 2, 2011
Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinidesPaweł Tecmer, André Severo Pereira Gomes, Ulf Ekström, et al.The Journal of Chemical Physics|March 3, 2011
Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: does a natural gauge-origin for spherical atoms exist?Olga L Malkina, Stanislav Komorovský, Lucas Visscher, et al.The Journal of Chemical Physics|November 10, 2018
Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited statesAvijit Shee, Trond Saue, Lucas Visscher, et al.Journal of Chemical Theory and Computation|December 11, 2023
Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster TheoryXiang Yuan, Loïc Halbert, Lucas Visscher, et al.Physical Chemistry Chemical Physics : PCCP|December 8, 2021
Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cellsJelena Belić, Arno Förster, Jan Paul Menzel, et al.Journal of Chemical Theory and Computation|November 19, 2015
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density FittingMirko Franchini, Pierre Herman Theodoor Philipsen, Erik van Lenthe, et al.Pageof 16