We study the statistical properties of the potential energy landscape of a system of particles interacting via a very short-range square-well potential (of depth -u0) as a function of the range of attraction Delta to provide thermodynamic insights of the Noro and Frenkel [M. G. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)] scaling. We exactly evaluate the basin free energy and show that...

In this paper, we discuss the experimental technique for real-time measurement of the lifetimes of the collision complex of bimolecular reactions. An application to the atom-molecule Br + I, reaction at two collision energies is made. Building on our earlier Communication [J. Chem. Phys. 95, 7763 ( 1991)], we report on the observed transients and lifetimes for the collision complex, the nature ...

It is known that phototoxicity is related to chemical structure. We have previously reported a prediction method of chemical structure-based in silico phototoxicity for in vitro 3T3 NRUPT assay. To improve the concordance of the method, here we added new descriptors related to another mechanism of phototoxicity. We focused on potential energy, which certainly contributes to chemical reactivity ...

Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scalin...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...