Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption ProcessesJOURNAL OF PHYSICAL CHEMISTRY CIF3.22018-02-1257OAAI
Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorptionJOURNAL OF CO2 UTILIZATIONIF8.42017-10-0116OAAI
Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processesJOURNAL OF CO2 UTILIZATIONIF8.42017-05-0139OAAI
Implementation of an Algorithm Based on the Runge-Kutta-Fehlberg Technique and the Potential Energy as a Reaction Coordinate to Locate Intrinsic Reaction PathsJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82010-07-1616OAAI
A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applicationsJOURNAL OF CHEMICAL PHYSICSIF3.12009-08-059PREAI
Finding reaction paths using the potential energy as reaction coordinateJOURNAL OF CHEMICAL PHYSICSIF3.12008-03-1021PREAI
Algorithm to evaluate rate constants for polyatomic chemical reactions.: II.: applicationsJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82007-04-2015PREAI
Algorithm to evaluate rate constants for polyatomic chemical reactions.: I.: theory and computational detailsJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82007-04-204PREAI
Exact quantum dynamics study of the O++H2(v=0, j=0)→OH++H ion-molecule reaction and comparison with quasiclassical trajectory calculations -: art. no. 144301JOURNAL OF CHEMICAL PHYSICSIF3.12006-04-1028PREAI
A Bohmian total potential view to quantum effects.: I.: Methodology and simple model systemsJOURNAL OF CHEMICAL PHYSICSIF3.12004-06-158PREAI
Semiclassical initial value representation description of molecular structure problems:: An elongated dihydrogen ruthenium complexJOURNAL OF CHEMICAL PHYSICSIF3.12002-10-158PREAI
A reaction path Hamiltonian defined on a Newton pathJOURNAL OF CHEMICAL PHYSICSIF3.12002-05-2221PREAI
A four-dimensional quantum mechanical state-to-state study of the H2+C2H→H+C2H2 reactionJOURNAL OF CHEMICAL PHYSICSIF3.12001-06-0813PREAI
Semiclassical description of diffraction and its quenching by the forward-backward version of the initial value representationJOURNAL OF CHEMICAL PHYSICSIF3.12001-02-0875PREAI
Semiclassical description of quantum coherence effects and their quenching:: A forward-backward initial value representation studyJOURNAL OF CHEMICAL PHYSICSIF3.12001-02-08122PREAI
Four-dimensional quantum mechanical treatment of penta-atomic systems:: Case H2+C2H→H+C2H2;: total reactive probabilities, cross sections, and rate constantsJOURNAL OF CHEMICAL PHYSICSIF3.12000-07-0119PREAI
The application of complex absorbing potentials to an invariant embedding scattering method.: II.: ApplicationsJOURNAL OF CHEMICAL PHYSICSIF3.11999-08-018PREAI
Accurate 3 dimensional quantum dynamical study of the Ne+H2+→NeH++H reactionJOURNAL OF CHEMICAL PHYSICSIF3.11999-04-0144PREAI
The application of complex absorbing potentials to an invariant embedding scattering method:: I.: Theory and computational detailsJOURNAL OF CHEMICAL PHYSICSIF3.11998-10-0822PREAI
Hyperquantization algorithm.: II.: Implementation for the F+H2 reaction dynamics including open-shell and spin-orbit interactionsJOURNAL OF CHEMICAL PHYSICSIF3.11998-09-0873PREAI
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