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Journal of Chemical Theory and Computation|August 31, 2023
Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response TheoryJosefine H Andersen, Sonia Coriani, Christof HättigPhysical Chemistry Chemical Physics : PCCP|November 3, 2023
Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroismJosefine H Andersen, Christof Hättig, Sonia Coriani, et al.The Journal of Chemical Physics|April 3, 2021
Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) methodDaniil A Fedotov, Sonia Coriani, Christof HättigJournal of Chemical Theory and Computation|November 30, 2018
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous SolutionSarah Karbalaei Khani, Rasmus Faber, Fabrizio Santoro, 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.Journal of Chemical Theory and Computation|September 9, 2022
Cherry-Picking Resolvents: Recovering the Valence Contribution in X-ray Two-Photon Absorption within the Core-Valence-Separated Equation-of-Motion Coupled-Cluster Response TheoryJosefine H Andersen, Kaushik D Nanda, Anna I Krylov, et al.Journal of Chemical Theory and Computation|February 21, 2022
Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD StudyJosefine H Andersen, Kaushik D Nanda, Anna I Krylov, et al.The Journal of Chemical Physics|April 2, 2009
Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) modelsJun Yang, Christof HättigThe Journal of Chemical Physics|December 14, 2011
Local pair natural orbitals for excited statesBenjamin Helmich, Christof HättigThe Journal of Chemical Physics|December 25, 2016
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniquesGunnar Schmitz, Christof HättigPageof 25