The binding within the ethene-argon and formaldehyde-methane complexes in the ground and electronically excited states is studied with equation of motion coupled cluster theory (EOM-CCSD), second-order Møller-Plesset perturbation theory (MP2) and density functional theory with dispersion corrections (DFT-D). Electronically excited states are studied within MP2 and Kohn-Sham DFT formalisms by ex...

The modern computer simulations of potential green solvents of the future, involving the room temperature ionic liquids, heavily rely on density functional theory (DFT). In order to verify the appropriateness of the common DFT methods, we have investigated the effect of the self-interaction error (SIE) on the results of DFT calculations for 24 ionic pairs and 48 ionic associates. The magnitude ...

Presented in this work are the results of a quantum chemical study of oxygen adsorption on small Aun and Au−n (n=2,3) clusters. Density functional theory(DFT), second order perturbation theory (MP2), and singles and doubles coupled clustertheory with perturbative triples [CCSD(T)] methods have been used to determine the geometry and the binding energy of oxygen to Aun. The multireference charac...

This work describes the combined use of synchrotron X-ray diffraction and density functional theory (DFT) calculations to understand the cocrystal formation or phase separation in 2D monolayers capable of halogen bonding. The solid monolayer structure of 1,4-diiodobenzene (DIB) has been determined by X-ray synchrotron diffraction. The mixing behavior of DIB with 4,4'-bipyridyl (BPY) has also be...

A benchmark database of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions has been developed by using Weizmann 1 calculations, and 29 DFT methods and 6 ab initio wave-function theory (WFT) methods have been tested against the new database as well as against an older database for hydrogen atom transfer reactions. Among the tested hybrid DFT methods without kinetic energy...

We investigate the usefulness of density functional theory ~DFT! for calculating excited state potential energy surfaces. In the DFT calculations, the generalized gradient approximation ~GGA! is used. As a test case, the photodissociation of H2O through the first excited à B1 state was considered. Two-dimensional potential energy surfaces were obtained for both the X̃ A1 ground state and the fir...

A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu–Ag EAM potential and first modify the Cu–Ag pair potential to match the FCC/HCP site energy diffe...

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-sca...

Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)3]2+, [Ru(bpy)2bpy-E-Ipa]2+, [Ru(bpy)2bpy-E-Ph-E-Ipa]2+, and [Ru(bpy)2bpy-E-Bco-E-Ipa]2+, where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influe...

First principles calculations have played a useful role in screening mixtures of complex metal hydrides to find systems suitable for H(2) storage applications. Standard methods for this task efficiently identify the lowest energy reaction mechanisms among all possible reactions involving collections of materials for which DFT calculations have been performed. The resulting mechanism can potenti...