Search Results - "Farantos, S. C"

Highly Excited Motion in Molecules:  Saddle-Node Bifurcations and Their Fingerprints in Vibrational Spectra by Joyeux, M, Farantos, S. C, Schinke, R

“…The vibrational motion of highly excited molecules is discussed in terms of exact quantum and classical mechanics calculations, employing global potential…”
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HCP<=>CPH isomerization: caught in the act by Ishikawa, H, Field, R W, Farantos, S C, Joyeux, M, Koput, J, Beck, C, Schinke, R

“…In this overview we discuss the vibrational spectrum of phosphaethyne, HCP, in its electronic ground state, as revealed by complementary experimental and…”
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A method for solving the molecular Schrödinger equation in Cartesian coordinates via angular momentum projection operators by Suarez, J., Farantos, S.C., Stamatiadis, S., Lathouwers, L.

“…A method for solving the Schrödinger equation of N-atom molecules in 3N−3 Cartesian coordinates usually defined by Jacobi vectors is presented. The separation…”
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auto_deriv: Tool for automatic differentiation of a Fortran code by Stamatiadis, S., Farantos, S.C.

“…auto_deriv is a module comprised of a set of fortran 95 procedures which can be used to calculate the first and second partial derivatives (mixed or not) of…”
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Saddle-node states in the spectra of HCO and DCO: a periodic orbit classification of vibrational levels by Stamatiadis, S., Farantos, S.C., Keller, Hans-Martin, Schinke, Reinhard

“…The general structures of the vibrational states of HCO and its isotopomer DCO are analyzed in terms of periodic orbits (POs) and continuation/bifurcation…”
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Application of the Characteristic Bisection Method for locating and computing periodic orbits in molecular systems by Vrahatis, M.N., Perdiou, A.E., Kalantonis, V.S., Perdios, E.A., Papadakis, K., Prosmiti, R., Farantos, S.C.

“…The Characteristic Bisection Method for finding the roots of non-linear algebraic and/or transcendental equations is applied to LiNC/LiCN molecular system to…”
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POMULT: A program for computing periodic orbits in hamiltonian systems based on multiple shooting algorithms by Farantos, Stavros C.

“…POMULT is a FORTRAN code for locating Periodic Orbits and Equilibrium Points in Hamiltonian systems based on 2-point boundary value solvers which use multiple…”
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Minimum structures and dynamics of small water clusters by Farantos, S. C, Kapetanakis, S, Vegiri, A

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auto_deriv: Tool for automatic differentiation of a fortran code by Stamatiadis, S., Prosmiti, R., Farantos, S.C.

“…auto_deriv is a module comprised of a set of fortran 90 procedures which can be used to calculate the first and second partial derivatives of any continuous…”
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The excited states of Sr +CO: photofragmentation spectra and ab initio calculations by Farantos, S.C, Filippou, E, Stamatiadis, S, Froudakis, G.E, Mühlhäuser, M, Peric, M, Massaouti, M, Sfounis, A, Velegrakis, M

“…The first absorption band in the photofragmentation spectroscopy of Sr +CO, is recorded in the energy region between 15 600 and 16 200 cm −1. The spectrum is…”
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Photofragmentation spectra of Sr +CO complex: experiment and ab initio calculations by Farantos, S.C, Filippou, E, Stamatiadis, S, Froudakis, G.E, Mühlhäuser, M, Massaouti, M, Sfounis, A, Velegrakis, M

“…The optical absorption spectrum of Sr +CO is measured by photofragmentation spectroscopy of mass selected ions. The spectrum, in the energy interval of 19…”
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Quantum mechanical study of rotationally inelastic collisions on a He+OH(A2Σ+) excited potential energy surface by FARANTOS, S. C, VEGIRI, A

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Studies on the statistical behavior of Ar clusters: the Ar4 case by FARANTOS, S. C

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Cluster collisions of water tetramers: a classical dynamical study by Vegiri, A, Farantos, S.C

“…The collision of two water tetramers is investigated with classical molecular dynamics and an empirical potential function. Varying the impact parameter,…”
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Roaming dynamics in ion-molecule reactions: phase space reaction pathways and geometrical interpretation by Mauguière, F. A. L, Collins, P, Ezra, G. S, Farantos, S. C, Wiggins, S

“…A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to…”
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Bifurcation diagrams of periodic orbits for unbound molecular systems: FH2 by Founargiotakis, M., Farantos, S.C., Skokos, Ch, Contopoulos, G.

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Binding energies and structures of C+Arn (n=1–5), clusters from first principles by Froudakis, G.E., Fanourgakis, G.S., Farantos, S.C., Xantheas, S.S.

“…The abstract for this document is currently unavailable at this time…”
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Potential model for silicon clusters by MISTRIOTIS, A. D, FLYTZANIS, N, FARANTOS, S. C

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Three-dimensional molecular wave packets: Calculation of revival times from periodic orbits by Grebenshchikov, S.Yu, Beck, C., Schinke, R., Farantos, S.C.

“…We present a theoretical analysis of revivals and fractional revivals of three-dimensional wave packets, which describe the coupled vibrational motion of…”
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Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Arn case by Papadakis, J., Fanourgakis, G. S., Farantos, S. C., Founargiotakis, M.

“…The most robust numerical algorithms for unconstrained optimization that involve a line search are tested in the problem of locating stable structures and…”
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