Search Results - "Skouteris, Dimitris"
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An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis
Published in Frontiers in chemistry (14-05-2019)“…Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a…”
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van der Waals Interactions in the Cl + HD Reaction
Published in Science (American Association for the Advancement of Science) (26-11-1999)“…The van der Waals forces in the entrance valley of the Cl + HD reaction are shown here to play a decisive role in the reaction's dynamics. Exact quantum…”
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Combined Crossed Molecular Beam and Theoretical Studies of the N(2D) + CH4 Reaction and Implications for Atmospheric Models of Titan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22-10-2009)“…The dynamics of the H-displacement channel in the reaction N(2D) + CH4 has been investigated by the crossed molecular beam (CMB) technique with mass…”
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Microscopic branching processes: The O + O2 reaction and its relaxed potential representations
Published in International journal of quantum chemistry (01-02-2010)“…An analysis of the O3 DMBE potential energy surface is performed using unconventional contour maps. In this way alternative paths leading to the same products…”
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Non-Born–Oppenheimer MCTDH calculations on the confined H 2 + molecular ion
Published in Chemical physics letters (10-11-2010)“…[Display omitted] ►Multi-configuration time-dependent Hartree method. ►Going beyond the Born–Oppenheimer approximation. ►Explicit dynamical calculations on…”
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The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients
Published in Theoretical chemistry accounts (01-06-2009)“…The detailed quantum probabilities of the O + O 2 reactive system have been computed at zero total angular momentum using the time-independent quantum program…”
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Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Cl + H2 Reaction Using the Stereodirected and Discrete Variable Representations on Two Potential Energy Surfaces
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27-04-2006)“…The zero total angular momentum (J = 0) S matrix elements, calculated using a time-dependent wave packet method for the Cl (2P) + H2 reaction on two different…”
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Microscopic branching processes: The O + O 2 reaction and its relaxed potential representations
Published in International journal of quantum chemistry (01-02-2010)“…Abstract An analysis of the O 3 DMBE potential energy surface is performed using unconventional contour maps. In this way alternative paths leading to the same…”
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Correlation of attack and recoil angles for the Li + HF reaction: An exact quantum mechanical study at low and high total angular momentum
Published in Chemical physics (16-06-2008)“…The total angular momentum ( J = 1, 10) S matrix elements of the Li + HF reaction have been calculated using a time independent method, and matrix transformed…”
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Quantum mechanical study of the correlation of attack and recoil angles for the Li + HF reaction: Stereodirected versus discrete variable representations
Published in Chemical physics letters (25-05-2007)“…A correlation between attack and recoil angles for the Li + HF reaction. The zero total angular momentum ( J = 0) S matrix elements, calculated using a time…”
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Resonance-mediated chemical reaction: F+HD-->HF+D
Published in Physical review letters (07-08-2000)“…Conclusive evidence is presented for the existence of a reactive resonance in the F+HD reaction. In a molecular beam experiment, the resonance appears in the…”
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Crossed-Beam Dynamics, Low-Temperature Kinetics, and Theoretical Studies of the Reaction S(1D) + C2H4
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31-12-2009)“…The reaction between sulfur atoms in the first electronically excited state, S(1D), and ethene (C2H4) has been investigated in a complementary fashion in (a)…”
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A program for performing exact quantum dynamics calculations using cylindrical polar coordinates: A nanotube application
Published in Computer physics communications (01-03-2009)“…A program that uses the time-dependent wavepacket method to study the motion of structureless particles in a force field of quasi-cylindrical symmetry is…”
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Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Cl + H 2 Reaction Using the Stereodirected and Discrete Variable Representations on Two Potential Energy Surfaces
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27-04-2006)Get full text
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Wave packet calculations for the Cl + H2 reaction
Published in International journal of quantum chemistry (2004)“…Time‐dependent quantum mechanical calculations have been carried out to estimate the convergence with the total angular momentum quantum number J of the…”
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Time-dependent wavepacket calculations for the system on a LEPS surface: inelastic and reactive probabilities
Published in Molecular physics (10-11-2004)“…A time-dependent wavepacket program has been used to determine rotationally and vibrationally inelastic and reactive probabilities for collisions between a N…”
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Wave packet calculations for the Cl + H 2 reaction
Published in International journal of quantum chemistry (20-02-2004)“…Abstract Time‐dependent quantum mechanical calculations have been carried out to estimate the convergence with the total angular momentum quantum number J of…”
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Rotational and alignment effects in a wave packet calculation for the Cl + H2 reaction
Published in International journal of quantum chemistry (2004)“…Time‐dependent quantum mechanical calculations have been carried out for a total angular momentum J = 0 to determine the distribution among product…”
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