Tomasz Adam Wesolowski

Overview

Best Publications

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

  Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  1230
  Citations

• OpenMolcas : From Source Code to Insight

  Ignacio Fernández Galván;Morgane Vacher;Ali Alavi;Celestino Angeli

  1037
  Citations

• Frozen density functional approach for ab initio calculations of solvated molecules

  Tomasz Adam Wesolowski;Arieh Warshel

  964
  Citations

• Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure.

  Tomasz Adam Wesolowski;Sapana Shedge;Xiuwen Zhou

  345
  Citations

• Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

  Tomasz Adam Wesolowski;Olivier Parisel;Yves Ellinger;Jacques Weber

  340
  Citations

• Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules

  Tomasz Adam Wesolowski;Jacques Weber

  312
  Citations

• The merits of the frozen-density embedding scheme to model solvatochromic shifts

  Johannes Neugebauer;Manuel J. Louwerse;Evert J. Baerends;Tomasz Adam Wesolowski

  275
  Citations

• Generalization of the Kohn–Sham equations with constrained electron density formalism and its time‐dependent response theory formulation

  Mark E. Casida;Tomasz Adam Wesolowski

  247
  Citations

• Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach

  Tomasz Adam Wesolowski;Arieh Warshel

  227
  Citations

• Embedding a multideterminantal wave function in an orbital-free environment

  Tomasz Adam Wesolowski

  221
  Citations

• LiSc(BH4)4: a novel salt of Li+ and discrete Sc(BH4)4(-) complex anions.

  Hans Hagemann;Moïse Longhini;Jakub W Kaminski;Tomasz A Wesolowski

  189
  Citations

• An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151.

  Johannes Neugebauer;Christoph R. Jacob;Tomasz Adam Wesolowski;Evert Jan Baerends

  178
  Citations

• Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects.

  Tomasz Adam Wesolowski

  178
  Citations

• 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

  Tomasz Adam Wesolowski;Henry Chermette;Jacques Weber

  171
  Citations

• Density Functional Theory with approximate kinetic energy functionals applied to hydrogen bonds

  Tomasz Adam Wesolowski

  169
  Citations

• A Highly Configurationally Stable [4]Heterohelicenium Cation†

  Christelle Herse;Delphine Bas;Frederik C. Krebs;Thomas Bürgi

  153
  Citations

• Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution

  Tomasz Adam Wesolowski;Richard P. Muller;Arieh Warshel

  141
  Citations

• Recent Progress In Orbital-free Density Functional Theory

  Tomasz A Wesolowski;Yan Alexander Wang

  138
  Citations

• Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation

  Fabien Tran;Tomasz Adam Wesolowski

  137
  Citations

• Chapter 1: One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems

  Tomasz Adam Wesolowski

  126
  Citations