OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
880 2019 The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 19 (20), 6933-6991, 2023
157 2023 Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016
101 2016 Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules S Bauch, LK Sørensen, LB Madsen
Physical Review A 90 (6), 062508, 2014
96 2014 A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr T Fleig, LK Sørensen, J Olsen
Theoretical Chemistry Accounts 118 (2), 347-356, 2007
75 2007 Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions MG Delcey, LK Sørensen, M Vacher, RC Couto, M Lundberg
Journal of computational chemistry 40 (19), 1789-1799, 2019
65 2019 Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule LK Sørensen, S Knecht, T Fleig, CM Marian
The Journal of Physical Chemistry A 113 (45), 12607-12614, 2009
60 2009 Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation LK Sørensen, M Guo, R Lindh, M Lundberg
Molecular Physics 115 (1-2), 174-189, 2017
41 2017 Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering M Guo, E Kallman, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
The Journal of Physical Chemistry A 120 (29), 5848-5855, 2016
39 2016 Two-and four-component relativistic generalized-active-space coupled cluster method: Implementation and application to BiH LK Sørensen, J Olsen, T Fleig
The Journal of chemical physics 134 (21), 2011
35 2011 Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra M Guo, E Kallman, RV Pinjari, RC Couto, L Kragh Sørensen, R Lindh, ...
Journal of Chemical Theory and Computation 15 (1), 477-489, 2018
32 2018 Extended discrete interaction model: plasmonic excitations of silver nanoparticles VI Zakomirnyi, Z Rinkevicius, GV Baryshnikov, LK Sørensen, H Ågren
The Journal of Physical Chemistry C 123 (47), 28867-28880, 2019
29 2019 Correlation effects in strong-field ionization of heteronuclear diatomic molecules HR Larsson, S Bauch, LK Sørensen, M Bonitz
Physical Review A 93 (1), 013426, 2016
26 2016 Nature of the anomalous size dependence of resonance red shifts in ultrafine plasmonic nanoparticles LK Sørensen, DE Khrennikov, VS Gerasimov, AE Ershov, SP Polyutov, ...
The Journal of Physical Chemistry C 126 (39), 16804-16814, 2022
24 2022 Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions S Knecht, LK Sørensen, HJA Jensen, T Fleig, CM Marian
Journal of Physics B: Atomic, Molecular and Optical Physics 43 (5), 055101, 2010
22 2010 Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations LK Sørensen, T Fleig, J Olsen
Journal of Physics B: Atomic, Molecular and Optical Physics 42 (16), 165102, 2009
21 2009 Gauge origin independence in finite basis sets and perturbation theory LK Sørensen, R Lindh, M Lundberg
Chemical Physics Letters 683, 536-542, 2017
20 2017 Excitation energies from relativistic coupled-cluster theory of general excitation rank: Initial implementation and application to the silicon atom and to the molecules M Hubert, LK Sørensen, J Olsen, T Fleig
Physical Review A—Atomic, Molecular, and Optical Physics 86 (1), 012503, 2012
20 2012 Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models VI Zakomirnyi, IL Rasskazov, LK Sørensen, PS Carney, Z Rinkevicius, ...
Physical Chemistry Chemical Physics 22 (24), 13467-13473, 2020
19 2020 Implementation of a semiclassical light-matter interaction using the Gauss-Hermite quadrature: A simple alternative to the multipole expansion LK Sørensen, E Kieri, S Srivastav, M Lundberg, R Lindh
Physical Review A 99 (1), 013419, 2019
17 2019 
Marcus LundbergDepartment of Chemistry - Ångström Laboratory, Uppsala UniversityEmail confirmado em kemi.uu.se
