Tomasz A. Wesolowski

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The orbital-free frozen-density embedding scheme within density-functional theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] is applied to the calculation of induced dipole moments of the van der Waals complexes CO2...X (X = He, Ne, Ar, Kr, Xe, Hg). The accuracy of the embedding scheme is investigated by comparing to the results of(More)
For nine solvents of various polarity (from cyclohexane to water), the solvatochromic shifts of the lowest absorption band of coumarin 153 are evaluated using a computational method based on frozen-density embedding theory [Wesolowski and Warshel, J. Chem Phys., 1993, 97, 9050, and subsequent articles]. In the calculations, the average electron density of(More)
We report that anion-π and cation-π interactions can occur on the same aromatic surface. Interactions of this type are referred to as ion pair-π interactions. Their existence, nature, and significance are elaborated in the context of spectral tuning, ion binding in solution, and activation of cell-penetrating peptides. The origin of spectral tuning by ion(More)
The oxidative half-reaction of oxygen atom transfer from nitrate to an Mo(IV) complex has been investigated at various levels of theory. Two models have been used to simulate the enzyme active site. In the second, more advanced model, additional amino acid residues capable of significantly affecting the catalytic efficiency of the enzyme were included.(More)
A strategy to construct approximants to the kinetic-energy-functional dependent component (v(t)[rho(A),rho(B)](r)) of the effective potential in one-electron equations for orbitals embedded in a frozen-density environment [Eqs. (20) and (21) in Wesolowski and Warshel, J. Phys. Chem. 97, (1993) 8050] is proposed. In order to improve the local behavior of the(More)
Frozen-density embedding theory (FDET) provides the formal framework for multilevel numerical simulations, such that a selected subsystem is described at the quantum mechanical level, whereas its environment is described by means of the electron density (frozen density; ${\rho _{\rm{B}} (\vec r)}$). The frozen density ${\rho _{\rm{B}} (\vec r)}$ is usually(More)
In this study, we investigate the performance of the frozen-density embedding scheme within density-functional theory [J. Phys. Chem. 97, 8050 (1993)] to model the solvent effects on the electron-spin-resonance hyperfine coupling constants (hfcc's) of the H2NO molecule. The hfcc's for this molecule depend critically on the out-of-plane bending angle of the(More)
The theoretically calculated dimerization-induced shifts of the lowest excitation energies in two model systems, adenine-thymine and guanine-cytosine base pairs, are analyzed. The applied formalism is based on first principles and allows one to study the influence of the microscopic environment of a given molecule on its ground- [Wesolowski, T. A.; Warshel,(More)
In methods based on frozen-density embedding theory or subsystem formulation of density functional theory, the non-additive kinetic potential (v(t)(nad)(r)) needs to be approximated. Since v(t)(nad)(r) is defined as a bifunctional, the common strategies rely on approximating v(t)(nad)[ρ(A),ρ(B)](r). In this work, the exact potentials (not bifunctionals) are(More)