Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25770
Abstract: A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their dependence on simple translations and rotations of the molecule under consideration.… read more here.
Keywords: potential energy; instanton rate; energy; energy surfaces ... See more keywords
A powerful truncated Newton method for potential energy minimization
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.540080711
Abstract: With advances in computer architecture and software, Newton methods are becoming not only feasible for large‐scale nonlinear optimization problems, but also reliable, fast and efficient. Truncated Newton methods, in particular, are emerging as a versatile… read more here.
Keywords: potential energy; method; minimization; truncated newton ... See more keywords
Potential Energy Surfaces of Vinylogous Wolff Rearrangement: NBO Analysis and Molecular Dynamic Simulation
Sign Up to like & getrecommendations! Published in 2021 at "ChemistryOpen"
DOI: 10.1002/open.202100049
Abstract: Abstract The potential energy surfaces of the Vinylogous Wolff Rearrangement, an alternative process for the Wolff Rearrangement that takes place β,γ‐unsaturated diazoketones have been fully explored employing M062X model chemistry and in a complementary task… read more here.
Keywords: potential energy; wolff rearrangement; energy; analysis ... See more keywords
Assessment of algorithms for computing moist available potential energy
Sign Up to like & getrecommendations! Published in 2018 at "Quarterly Journal of the Royal Meteorological Society"
DOI: 10.1002/qj.3297
Abstract: Atmospheric moist available potential energy (MAPE) has been traditionally defined as the potential energy of a moist atmosphere relative to that of the adiabatically sorted reference state defining a global potential energy minimum. Finding such… read more here.
Keywords: potential energy; energy; moist available; available potential ... See more keywords
Quantum reaction dynamics of C(1D) + HD → CH(CD) + D(H) on the ground state potential energy surface
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25431
Abstract: We present accurate quantum dynamic calculations of the reaction C(1D) + HD on the latest version of the 11A′ potential energy surface [Zhang et al., J. Chem. Phys. 140, 234301 (2014)]. Using a Chebyshev real wave packet… read more here.
Keywords: state; potential energy; energy surface; reaction ... See more keywords
A global potential energy surface and time‐dependent quantum wave packet calculation of Au + H2 reaction
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25493
Abstract: A global potential energy surface (PES) corresponding to the ground state of AuH2 system has been constructed based on 22 853 ab initio energies calculated by the multireference configuration interaction method with a Davidson correction. The… read more here.
Keywords: potential energy; quantum; energy; calculation ... See more keywords
Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02695-9
Abstract: Based on a recently developed analytical full-dimensional potential energy surface describing the gas-phase O(3P) + C2H6 reaction (Espinosa-Garcia et al. in Phys Chem Chem Phys 22:22,591, 2020), thermal rate constants and kinetic isotope effects (KIEs) were studied… read more here.
Keywords: potential energy; energy surface; energy; reaction ... See more keywords
Potential Energy as Metric for Understanding Stick–Slip Dynamics in Sheared Granular Fault Gouge: A Coupled CFD–DEM Study
Sign Up to like & getrecommendations! Published in 2018 at "Rock Mechanics and Rock Engineering"
DOI: 10.1007/s00603-018-1457-6
Abstract: We study the stick–slip behavior in a sheared granular fault gouge using a coupled discrete element method and computational fluid dynamics. We compare characteristics of slip events in dry and fluid-saturated granular fault gouge in… read more here.
Keywords: fault gouge; potential energy; granular fault; energy ... See more keywords
Effect of rotational restraints on the stability of curved composite panels under shear loading
Sign Up to like & getrecommendations! Published in 2020 at "Acta Mechanica"
DOI: 10.1007/s00707-020-02620-y
Abstract: The present work focuses on the effect of rotational restraints on the shear buckling of symmetrically laminated curved composite panels. The Sanders–Koiter shell theory and a first-order shear deformation scheme were used for the mathematical… read more here.
Keywords: potential energy; curved composite; composite panels; effect rotational ... See more keywords
Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3410-0
Abstract: AbstractThe characterization of the seleno-sulfide-bromo systems and the isomerization process on the [H, S, Se, Br] potential energy surface were investigated using state-of-the-art theoretical methods. The CCSD(T) and the MP2 levels of theory were employed… read more here.
Keywords: potential energy; energy surface; exploring potential; energy ... See more keywords
Quantum scattering of KCl with He/para-H2$\mbox{H}_{2}$: potential energy surface and rate coefficients at low temperature
Sign Up to like & getrecommendations! Published in 2018 at "Astrophysics and Space Science"
DOI: 10.1007/s10509-018-3408-9
Abstract: We present new two- and four-dimensional potential energy surfaces for the KCl(X1Σ+$\mbox{X}^{1} \varSigma ^{+}$)-He and KCl(X1Σ+$\mbox{X}^{1} \varSigma ^{+}$)-para-H2 systems calculated with the internuclear distances of KCl and H2 frozen at their experimental minimum energy. The… read more here.
Keywords: potential energy; kcl; energy; rate coefficients ... See more keywords