Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points.
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Interpolating moving least-squares methods for fitting potential energy surfaces: a strategy for efficient automatic data point placement in high dimensions.Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications.Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4.Haptic-driven applications to molecular modeling: state-of-the-art and perspectives.Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database.Toward a realistic density functional theory potential energy surface for the H5+ cluster.Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting.Generation of potential energy surfaces in high dimensions and their haptic exploration.Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: an application to vibrational analyses of molecules and clusters.Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations.A classical trajectory study of the intramolecular dynamics, isomerization, and unimolecular dissociation of HO2.Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states.Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.Parametrization of analytic interatomic potential functions using neural networks.Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation.Studying chemical reactivity in a virtual environment.Computational study of the rovibrational spectrum of CO₂-CS₂.Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.Bi-fidelity fitting and optimization.Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space.Cis-->trans, trans-->cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting.A semiclassical study of cis-trans isomerization in HONO using an interpolating moving least-squares potential.Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenolMoving least-squares enhanced Shepard interpolation for the fast marching and string methodsNext generation interatomic potentials for condensed systems
P2860
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P2860
Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points.
description
2007 nî lūn-bûn
@nan
2007 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Interpolating moving least-squ ...... density ab initio data points.
@ast
Interpolating moving least-squ ...... density ab initio data points.
@en
type
label
Interpolating moving least-squ ...... density ab initio data points.
@ast
Interpolating moving least-squ ...... density ab initio data points.
@en
prefLabel
Interpolating moving least-squ ...... density ab initio data points.
@ast
Interpolating moving least-squ ...... density ab initio data points.
@en
P2093
P2860
P356
P1476
Interpolating moving least-squ ...... density ab initio data points.
@en
P2093
Albert F Wagner
Donald L Thompson
Michael Minkoff
Richard Dawes
P2860
P304
P356
10.1063/1.2730798
P407
P577
2007-05-01T00:00:00Z