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Konrad Patkowski
Konrad Patkowski
Department of Chemistry and Biochemistry, Auburn University
Verifisert e-postadresse på auburn.edu - Startside
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
12902017
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 2020
8312020
Revised damping parameters for the D3 dispersion correction to density functional theory
DGA Smith, LA Burns, K Patkowski, CD Sherrill
The journal of physical chemistry letters 7 (12), 2197-2203, 2016
4642016
SAPT2008: An ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies
R Bukowski, W Cencek, P Jankowski, M Jeziorska, B Jeziorski, ...
University of Delaware and University of Warsaw, 2008
2362008
Dispersionless density functional theory
K Pernal, R Podeszwa, K Patkowski, K Szalewicz
Physical review letters 103 (26), 263201, 2009
2082009
Intermolecular interactions via perturbation theory: From diatoms to biomolecules
K Szalewicz, K Patkowski, B Jeziorski
Intermolecular Forces and Clusters II, 43-117, 2005
1982005
Recent developments in symmetry‐adapted perturbation theory
K Patkowski
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (3), e1452, 2020
1822020
Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data
M Jeziorska, W Cencek, K Patkowski, B Jeziorski, K Szalewicz
The Journal of chemical physics 127 (12), 2007
1762007
Potential energy surface for interactions between two hydrogen molecules
K Patkowski, W Cencek, P Jankowski, K Szalewicz, JB Mehl, ...
The Journal of chemical physics 129 (9), 2008
1702008
Argon pair potential at basis set and excitation limits
K Patkowski, K Szalewicz
The Journal of chemical physics 133 (9), 2010
1592010
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ...
Journal of chemical theory and computation 14 (7), 3504-3511, 2018
1562018
Accurate ab initio potential for argon dimer including highly repulsive region
K Patkowski, G Murdachaew, CM Fou, K Szalewicz*
Molecular Physics 103 (15-16), 2031-2045, 2005
1452005
On the elusive twelfth vibrational state of beryllium dimer
K Patkowski, V Špirko, K Szalewicz
Science 326 (5958), 1382-1384, 2009
1332009
Improved interaction energy benchmarks for dimers of biological relevance
R Podeszwa, K Patkowski, K Szalewicz
Physical Chemistry Chemical Physics 12 (23), 5974-5979, 2010
1282010
Third-order interactions in symmetry-adapted perturbation theory
K Patkowski, K Szalewicz, B Jeziorski
The Journal of chemical physics 125 (15), 2006
1122006
Interactions in diatomic dimers involving closed-shell metals
K Patkowski, R Podeszwa, K Szalewicz
The Journal of Physical Chemistry A 111 (49), 12822-12838, 2007
1112007
Extension of the Hartree− Fock plus dispersion method by first-order correlation effects
R Podeszwa, K Pernal, K Patkowski, K Szalewicz
The Journal of Physical Chemistry Letters 1 (2), 550-555, 2010
1062010
Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations
K Patkowski, W Cencek, M Jeziorska, B Jeziorski, K Szalewicz
The Journal of Physical Chemistry A 111 (31), 7611-7623, 2007
682007
Full-configuration-interaction calculation of three-body nonadditive contribution to helium interaction potential
W Cencek, K Patkowski, K Szalewicz
The Journal of chemical physics 131 (6), 2009
652009
Unified treatment of chemical and van der Waals forces via symmetry-adapted perturbation expansion
K Patkowski, B Jeziorski, K Szalewicz
The Journal of chemical physics 120 (15), 6849-6862, 2004
642004
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Artikler 1–20