An improved neural network (NN) approach is presented for the simultaneous development of accurate potential-energy hypersurfaces and corresponding force fields that can be utilized to conduct ab initio molecular dynamics and Monte Carlo studies on gas-phase chemical reactions. The method is termed as combined function derivative approximation (CFDA). The novelty of the CFDA method lies in the ...

Orientation and alignment parameters have been computed from first principles for the photodissociation of the HF and DF diatomic molecules. The calculations are entirely ab initio and the break-up dynamics of the molecule is treated rigorously taking account of the electronically nonadiabatic dynamics on three coupled adiabatic electronic potential energy curves. The potential energy curves an...

Potential energy curves have been calculated for the ground and excited electronic states of KrH and the cation KrH by ab initio configuration interaction calculations using effective core potentials for Kr. Quantum defect functions have been determined from the ab initio potentials of the low-lying Rydberg states of KrH and potential energy curves have been generated for higher n (s ,p ,d) Ryd...

Yoctosecond Quantitative Structure–Activity Relationship (QSAR) and Quantitative Structure-Property Relationship (QSPR) under synchrotron radiations using Genetic Function Approximation (GFA) algorithm studies are suggested for the prediction of solubility of anti–cancer Nano drugs in aqueous solutions in yoctosecond [1-16]. Ab initio and density functional theories were used to calculate some ...

An ab initio computational study was performed for wurtzite CdSe nanorods over a range of diameters and cross-sectional topologies as a function of the types of terminating surface facets. Calculations show that hexagonal cross sections containing surface atoms with one dangling bond are highly stable, possessing a large electronic band gap and exhibiting minimal surface reorientation. It is al...

Ab initio molecular dynamics (AIMD) simulations are increasingly useful in modeling, optimizing and synthesizing materials in energy sciences. In solving Schrödinger’s equation, they generate the electronic structure of the simulated atoms as a scalar field. However, methods for analyzing these volume data are not yet common in molecular visualization. The Morse-Smale complex is a proven, versa...

We performed ab initio quantum-chemical studies for the development of intra- and intermolecular interaction potentials for formic acid for use in molecular-dynamics simulations of formic acid molecular crystal. The formic acid structures considered in the ab initio studies include both the cis and trans monomers which are the conformers that have been postulated as part of chains constituting ...

Ab initio calculations have been carried out on the potential energy curves of the Rydberg states of NeH up to 3d . Quantum defect functions have been calculated from the ab initio potentials and potential energy curves and vibrational levels for higher n (s ,p ,d) Rydberg states have been generated. The interaction of the 2p B P state with the 2s and 2p , A S and C S states and their predissoc...

A new ab initio pair potential for water was generated by fitting 2510 interaction energies computed by the use of symmetry-adapted perturbation theory ~SAPT!. The new site–site functional form, named SAPT-5s, is simple enough to be applied in molecular simulations of condensed phases and at the same time reproduces the computed points with accuracy exceeding that of the elaborate SAPT-pp funct...