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Stefan Knecht
Stefan Knecht
Senior Researcher@GSI Darmstadt, Private Docent@ETH Zurich,
Verified email at gsi.de - Homepage
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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
1116*2014
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
3632019
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 214117, 2020
1362020
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
1242007
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 204104, 2020
1112020
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
1072013
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
982015
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
952015
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
932017
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
892013
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
862010
Communication: Four-component density matrix renormalization group
S Knecht, Ö Legeza, M Reiher
The Journal of chemical physics 140 (4), 041101, 2014
772014
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), 631-650, 2011
722011
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
682019
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
612015
Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
S Knecht, HJA Jensen, T Saue
Nature chemistry 11 (1), 40-44, 2019
592019
Second-order self-consistent-field density-matrix renormalization group
Y Ma, S Knecht, S Keller, M Reiher
Journal of Chemical Theory and Computation 13 (6), 2533-2549, 2017
592017
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
582008
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
58
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
542013
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Articles 1–20