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Sebastian Höfener
Sebastian Höfener
Karlsruhe Institute of Technology
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Процитировано
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Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
A Hellweg, C Hättig, S Höfener, W Klopper
Theoretical Chemistry Accounts 117 (4), 587-597, 2007
8282007
The MP2‐F12 method in the TURBOMOLE program package
RA Bachorz, FA Bischoff, A Glöß, C Hättig, S Höfener, W Klopper, DP Tew
Journal of computational chemistry 32 (11), 2492-2513, 2011
1242011
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
S Höfener, A Severo Pereira Gomes, L Visscher
The Journal of chemical physics 136 (4), 044104, 2012
1142012
Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions
RA Bachorz, FA Bischoff, S Höfener, W Klopper, P Ottiger, R Leist, JA Frey, ...
Physical Chemistry Chemical Physics 10 (19), 2758-2766, 2008
1042008
Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
S Höfener, ASP Gomes, L Visscher
The Journal of chemical physics 139 (10), 104106, 2013
682013
Fluorescence behavior of (selected) flavonols: a combined experimental and computational study
S Höfener, PC Kooijman, J Groen, F Ariese, L Visscher
Physical Chemistry Chemical Physics 15 (30), 12572-12581, 2013
642013
Coupled‐cluster frozen‐density embedding using resolution of the identity methods
S Höfener
Journal of computational chemistry 35 (23), 1716-1724, 2014
542014
Calculation of electronic excitations using wave-function in wave-function frozen-density embedding
S Höfener, L Visscher
The Journal of Chemical Physics 137 (20), 204120, 2012
542012
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes
BM Bold, M Sokolov, S Maity, M Wanko, PM Dohmen, JJ Kranz, ...
Physical Chemistry Chemical Physics 22 (19), 10500-10518, 2020
522020
Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements
S Höfener, FA Bischoff, A Glöß, W Klopper
Physical Chemistry Chemical Physics 10 (23), 3390-3399, 2008
512008
Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride
AD Boese, G Jansen, M Torheyden, S Höfener, W Klopper
Physical Chemistry Chemical Physics 13 (3), 1230-1238, 2011
412011
Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements
FA Bischoff, S Höfener, A Glöß, W Klopper
Theoretical Chemistry Accounts 121 (1), 11-19, 2008
402008
Wave Function Frozen-Density Embedding: Coupled Excitations
S Hofener, L Visscher
Journal of chemical theory and computation 12 (2), 549-557, 2016
392016
Natural transition orbitals for the calculation of correlation and excitation energies
S Höfener, W Klopper
Chemical Physics Letters 679, 52-59, 2017
332017
The geminal basis in explicitly correlated wave functions
S Höfener, DP Tew, W Klopper, T Helgaker
Chemical Physics 356 (1-3), 25-30, 2009
312009
Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation
JS Kottmann, S Höfener, FA Bischoff
Physical Chemistry Chemical Physics 17 (47), 31453-31462, 2015
282015
Origin of the Argon Nanocoating Shift in the OH Stretching Fundamental of n-Propanol: A Combined Experimental and Quantum Chemical Study
JJ Lee, S Höfener, W Klopper, TN Wassermann, MA Suhm
The Journal of Physical Chemistry C 113 (25), 10929-10938, 2009
282009
Analytical nuclear gradients of the explicitly correlated Møller–Plesset second-order energy
S Höfener, W Klopper
Molecular Physics 108 (13), 1783-1796, 2010
272010
Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution
S Höfener, M Trumm, C Koke, J Heuser, U Ekström, A Skerencak-Frech, ...
Physical Chemistry Chemical Physics 18 (11), 7728-7736, 2016
262016
Relativistic and Non‐Relativistic Electronic Molecular‐Structure Calculations for Dimers of 4p‐, 5p‐, and 6p‐Block Elements
S Höfener, R Ahlrichs, S Knecht, L Visscher
ChemPhysChem 13 (17), 3952-3957, 2012
252012
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