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Tomasz Wesolowski
Tomasz Wesolowski
Zweryfikowany adres z unige.ch
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Cytowane przez
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Frozen density functional approach for ab initio calculations of solvated molecules
TA Wesolowski, A Warshel
The Journal of Physical Chemistry 97 (30), 8050-8053, 1993
8011993
ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
URL: http://www. scm. com, 2014
4132014
Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules
TA Wesolowski, J Weber
Chemical physics letters 248 (1-2), 71-76, 1996
2851996
The merits of the frozen-density embedding scheme to model solvatochromic shifts
J Neugebauer, MJ Louwerse, EJ Baerends, TA Wesolowski
The Journal of chemical physics 122 (9), 094115, 2005
2562005
Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory:  The Importance of an Accurate Exchange−Correlation Energy …
TA Wesolowski, O Parisel, Y Ellinger, J Weber
The Journal of Physical Chemistry A 101 (42), 7818-7825, 1997
2511997
Frozen-density embedding strategy for multilevel simulations of electronic structure
TA Wesolowski, S Shedge, X Zhou
Chemical reviews 115 (12), 5891-5928, 2015
2482015
Ab initio free energy perturbation calculations of solvation free energy using the frozen density functional approach
T Wesolowski, A Warshel
The Journal of Physical Chemistry 98 (20), 5183-5187, 1994
2071994
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
1852021
LiSc(BH4)4: A Novel Salt of Li+ and Discrete Sc(BH4)4 Complex Anions
H Hagemann, M Longhini, JW Kaminski, TA Wesolowski, R Cerny, ...
The Journal of Physical Chemistry A 112 (33), 7551-7555, 2008
1772008
An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151
J Neugebauer, CR Jacob, TA Wesolowski, EJ Baerends
The Journal of Physical Chemistry A 109 (34), 7805-7814, 2005
1642005
Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅ NCH complex as a test case
TA Wesolowski, H Chermette, J Weber
The Journal of chemical physics 105 (20), 9182-9190, 1996
1551996
Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds
TA Wesolowski
The Journal of chemical physics 106 (20), 8516-8526, 1997
1521997
Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects
TA Wesolowski
Journal of the American Chemical Society 126 (37), 11444-11445, 2004
1442004
A highly configurationally stable [4] heterohelicenium cation
C Herse, D Bas, FC Krebs, T Bürgi, J Weber, T Wesolowski, BW Laursen, ...
Angewandte Chemie International Edition 42 (27), 3162-3166, 2003
1422003
One-electron equations for embedded electron density: Challenge for theory and practical payoffs in multi-level modelling of complex polyatomic systems
TA Wesołowski
Computational chemistry: reviews of current trends, 1-82, 2006
1382006
Ab initio frozen density functional calculations of proton transfer reactions in solution
T Wesolowski, RP Muller, A Warshel
The Journal of Physical Chemistry 100 (38), 15444-15449, 1996
1341996
Recent progress in orbital-free density functional theory
TA Wesolowski, YA Wang
World Scientific, 2013
1002013
SCM, theoretical chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
ADF2012 1, 2013
982013
Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density
JW Kaminski, S Gusarov, TA Wesolowski, A Kovalenko
The Journal of Physical Chemistry A 114 (20), 6082-6096, 2010
962010
Gradient-free and gradient-dependent approximations in the total energy bifunctional for weakly overlapping electron densities
TA Wesolowski, F Tran
The Journal of chemical physics 118 (5), 2072-2080, 2003
892003
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