| 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 | 938 | 1993 |
| 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), 2021 | 785 | 2021 |
| ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014 | 490 | 2014 |
| 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 | 320 | 1996 |
| Frozen-density embedding strategy for multilevel simulations of electronic structure TA Wesolowski, S Shedge, X Zhou Chemical reviews 115 (12), 5891-5928, 2015 | 319 | 2015 |
| 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), 2005 | 273 | 2005 |
| 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 | 250 | 1997 |
| 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 | 217 | 1994 |
| 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 | 188 | 2008 |
| Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds TA Wesolowski The Journal of chemical physics 106 (20), 8516-8526, 1997 | 187 | 1997 |
| 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 | 178 | 2004 |
| 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 | 173 | 2005 |
| 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 | 165 | 1996 |
| DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical chemistry chemical physics 24 (47), 28700-28781, 2022 | 155 | 2022 |
| A highly configurationally stable [4] heterohelicenium cation C Herse, D Bas, FC Krebs, T Burgi, J Weber, T Wesolowski, BW Laursen, ... Angewandte Chemie International Edition 42 (27), 3162-3166, 2003 | 149 | 2003 |
| 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 | 136 | 1996 |
| Recent progress in orbital-free density functional theory TA Wesolowski, YA Wang World Scientific, 2013 | 130 | 2013 |
| One-electron equations for embedded electron density: Challenge for theory and practical payoffs in multi-level modeling of complex polyatomic systems TA Wesolowski, J Leszczynski Computational chemistry: reviews of current trends 10, 1-82, 2006 | 124 | 2006 |
| 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 | 109 | 2003 |
| 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 | 108 | 2010 |
