Takip et
Stefan Knecht
Stefan Knecht
Quantum Chemistry Team Lead @Algorithmiq, Private Docent@ETH Zurich,
algorithmiq.fi üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
1402*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
7132019
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), 2020
3272020
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), 2020
2522020
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
1382013
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
1272007
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
1212015
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
1162017
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
1082015
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), 2010
1062010
Communication: Four-component density matrix renormalization group
S Knecht, Ö Legeza, M Reiher
The Journal of chemical physics 140 (4), 2014
1042014
Multi-configuration time-dependent density-functional theory based on range separation
E Fromager, S Knecht, HJA Jensen
The Journal of Chemical Physics 138 (8), 2013
1032013
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
882019
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
842019
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
752017
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, 631-650, 2011
752011
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
692015
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
672013
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
65
Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+
S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 128 (1), 2008
642008
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20