Tomasz A. Wesolowski

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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)
LiSc(BH4)4 has been prepared by ball milling of LiBH4 and ScCl3. Vibrational spectroscopy indicates the presence of discrete Sc(BH4)4(-) ions. DFT calculations of this isolated complex ion confirm that it is a stable complex, and the calculated vibrational spectra agree well with the experimental ones. The four BH4(-) groups are oriented with a tilted plane(More)
We investigate the usefulness of a frozen-density embedding scheme within density-functional theory [J. Phys. Chem. 97, 8050 (1993)] for the calculation of solvatochromic shifts. The frozen-density calculations, particularly of excitation energies have two clear advantages over the standard supermolecule calculations: (i) calculations for much larger(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 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)
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)
The correspondence between the exact embedding potential and the pair of the electron densities--that of the embedded molecule and that of its environment [Wesolowski and Warshel, J. Phys. Chem. 1993, 97, 8050]--is used to generate the average embedding potential and to subsequently calculate the solvatochromic shifts in a number of organic chromophores in(More)