Locating the global minimum of a complex potential energy surface is facilitated by considering a homotopy, namely, a family of surfaces that interpolate continuously from an arbitrary initial potential to the system under consideration. Different strategies can be used to follow the evolving minima. It is possible to enhance the probability of locating the global minimum through a heuristic ch...

A global optimization method is presented for predicting the minimum energy structure of small protein-like molecules. This method begins by collecting a large number of molecular conformations, each obtained by finding a local minimum of a potential energy function from a random starting point. The information from these conformers is then used to form a convex quadratic global underestimating...

long range Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird, Piotr S. Żuchowski, and Rafał Podeszwa Theoretical Chemistry, Institute for Molecules and Materials (IMM), Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands Department of Chemistry, Durham University, South Road, DH1 3LE, United Kingdom Institute of Chemistry, University of Silesia, Szk...

We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed. Typeset usin...

The minimum principle of complementary energy is established for cable networks involving only stress components as variables in geometrically nonlinear elasticity theory. The stress-strain relation is assumed to be piecewise linear. It is rather amazing that the complementary energy always attains minimum value at the equilibrium state irrespective of the stability of cable networks, contrary ...

In this paper we propose an algorithm for the minimization of potential energy functions. The new algorithm is based on the differential evolution algorithm of Storn and Price [1]. The algorithm is tested on two different potential energy functions. The first function is the Lennard Jones energy function and the second function is the many-body potential energy function of Tersoff [2, 3]. The f...

In the title chiral aldimine, C(19)H(17)N, the azomethine group is not fully conjugated with the phenyl substituent: the dihedral angle between phenyl and C(*)-N=C mean planes is ϕ(3) = 23.0 (2)°. Compared with the earlier DFT-B3LYP/6-31 G(d) computations from the literature, the C=N-C(*)-C(naph-thyl) torsion angle, found at ϕ(2) = -118.0 (2)° in the X-ray structure, does not match the angle ca...

Cables have always been under consideration as a structural element because of important features such as large strength to weight ratios and long spans. Their equilibrium analysis is an important issue in this regard. But this analysis involves highly nonlinear equations arising from large deformations and material nonlinearity. Different methods have been under use for numerical analysis of s...

in this letter we have proposed a new regularization scheme to deal with the divergent integralsoccurring in the quantum mechanical problem of calculating the bound state energy of the delta-functionpotential in two and three dimensions. based on the schwinger parameterization technique we argue thatthere are no infinities even in d dimensions. in this way we were able to compare our proposal w...

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...