The accurate description of interface characteristics between organic molecules and metal surfaces has long been debated in theoretical studies. A well-founded description of interface geometry and adsorption energy is highly desirable for these hybrid inorganic/organic interfaces. Using first principles calculations with the inclusion of five van der Waals functionals (vdW-DF family), benzene ...

We present a database of 21 bond dissociation energies for breaking metal-ligand bonds. The molecules in the metal-ligand bond energy database are AgH, CoH, CoO+, CoOH+, CrCH3+, CuOH2+, FeH, Fe(CO)5, FeO, FeS, LiCl, LiO, MgO, MnCH3NiCH2+, Ni(CO)4, RhC, VCO+, VO, and VS. We have also created databases of metal-ligand bond lengths and atomic ionization potentials. The molecules used for bond leng...

the conditions under which, multilinear forms (the symmetric case and the non symmetric case),can be written as a product of linear forms, are considered. also we generalize a result due to s.kurepa for 2n-functionals in a group g.

In this paper, under appropriate oscillating behaviours of the nonlinear term, we prove some multiplicity results for a class of nonlinear fractional equations. These problems have a variational structure and we find three solutions for them by exploiting an abstract result for smooth functionals defined on a reflexive Banach space. To make the nonlinear methods work, some careful analysis of t...

The J =0 ground state of a drop of 8 neutrons and the lowest 1/2 and 3/2 states of 7-neutron drops, all in an external well, are computed accurately with variational and Green's function Monte Carlo methods for a Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. These states are also calculated using Skyrme-type energy-density functionals. Commonly used ...

This is a brief review on Brownian functionals in one dimension and their various applications, a contribution to the special issue “The Legacy of Albert Einstein” of Current Science. After a brief description of Einstein’s original derivation of the diffusion equation, this article provides a pedagogical introduction to the path integral methods leading to the derivation of the celebrated Feyn...

We have carried out a thorough benchmark of the frozen density-embedding (FDE) method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 nonadditive kinetic energy functionals, and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE and PW91 functionals coupled with the PW91k nonadditive kinetic energy functiona...

Recently, there has been much interest in designing and analyzing estimators for information theoretic functionals of probability density functions, under the assumption of independent and identically distributed (IID) data. However, estimators designed for IID data fail to capture relevant information when presented with time series data. We first present information theoretic functionals whic...

Abstract. This paper deals with a class of uncertain nonlinear impulsive switched systems with time-varying delays. A novel type of piecewise Lyapunov functionals is constructed to derive the exponential stability. This type of functionals can efficiently overcome the impulsive and switching jump of adjacent Lyapunov functionals at impulsive switching times. Based on this, a delay-independent s...