Stefan Knecht
Stefan Knecht
Senior Researcher@GSI Darmstadt, Private Docent@ETH Zurich,
Verified email at gsi.de - Homepage
Title
Cited by
Cited by
Year
The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
882*2014
Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level
T Fleig, S Knecht, C Hättig
The Journal of Physical Chemistry A 111 (25), 5482-5491, 2007
1162007
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
952019
Benchmarking time-dependent density functional theory for excited state geometries of organic molecules in gas-phase and in solution
CA Guido, S Knecht, J Kongsted, B Mennucci
Journal of chemical theory and computation 9 (5), 2209-2220, 2013
882013
Multi-configuration time-dependent density-functional theory based on range separation
E Fromager, S Knecht, HJA Jensen
The Journal of Chemical Physics 138 (8), 084101, 2013
762013
Density matrix renormalization group with efficient dynamical electron correlation through range separation
ED Hedegård, S Knecht, JS Kielberg, HJA Jensen, M Reiher
The Journal of Chemical Physics 142 (22), 224108, 2015
732015
Large-scale parallel configuration interaction. II. Two-and four-component double-group general active space implementation with application to BiH
S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 132 (1), 014108, 2010
712010
New approaches for ab initio calculations of molecules with strong electron correlation
S Knecht, ED Hedegård, S Keller, A Kovyrshin, Y Ma, A Muolo, CJ Stein, ...
arXiv preprint arXiv:1512.09267, 2015
702015
Multireference perturbation theory with cholesky decomposition for the density matrix renormalization group
L Freitag, S Knecht, C Angeli, M Reiher
Journal of chemical theory and computation 13 (2), 451-459, 2017
672017
Communication: Four-component density matrix renormalization group
S Knecht, Ö Legeza, M Reiher
The Journal of chemical physics 140 (4), 041101, 2014
662014
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
S Knecht, S Fux, R van Meer, L Visscher, M Reiher, T Saue
Theoretical Chemistry Accounts 129 (3-5), 631-650, 2011
582011
Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to
S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 128 (1), 014108, 2008
542008
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
49
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
472009
Toward reliable prediction of the energy ladder in multichromophoric systems: A benchmark study on the FMO light-harvesting complex
NH List, C Curutchet, S Knecht, B Mennucci, J Kongsted
Journal of chemical theory and computation 9 (11), 4928-4938, 2013
452013
On the photophysics of carotenoids: a multireference DFT study of peridinin
S Knecht, CM Marian, J Kongsted, B Mennucci
The Journal of Physical Chemistry B 117 (44), 13808-13815, 2013
442013
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
L Freitag, S Knecht, SF Keller, MG Delcey, F Aquilante, TB Pedersen, ...
Physical Chemistry Chemical Physics 17 (22), 14383-14392, 2015
432015
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
P Sharma, V Bernales, S Knecht, DG Truhlar, L Gagliardi
Chemical science 10 (6), 1716-1723, 2019
372019
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field …
ED Hedegård, F Heiden, S Knecht, E Fromager, HJA Jensen
The Journal of chemical physics 139 (18), 184308, 2013
372013
Carotenoids and light-harvesting: from DFT/MRCI to the Tamm–Dancoff approximation
O Andreussi, S Knecht, CM Marian, J Kongsted, B Mennucci
Journal of chemical theory and computation 11 (2), 655-666, 2015
352015
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