Constructing multidimensional molecular potential energy surfaces from ab initio data.
about
Interpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points.Interpolating moving least-squares methods for fitting potential energy surfaces: a strategy for efficient automatic data point placement in high dimensions.Infrared laser spectroscopy of CH3...HF in helium nanodroplets: The exit-channel complex of the F + CH4 reaction.Depolarization of rotational angular momentum in CN(A2Π, v = 4) + Ar collisions.An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.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.Structural Interpretation of Metastable States in Myoglobin-NO.Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment.Accurate global potential energy surface for the H + OH+ collision.Coherent polyatomic dynamics studied by femtosecond time-resolved photoelectron spectroscopy: dissociation of vibrationally excited CS2 in the 6s and 4d Rydberg states.Nitrous oxide dimer: a new potential energy surface and rovibrational spectrum of the nonpolar isomer.Stark-assisted population control of coherent CS(2) 4f and 5p Rydberg wave packets studied by femtosecond time-resolved photoelectron spectroscopy.Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations.Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface.Dynamics of transient species via anion photodetachment.Combined-hyperbolic-inverse-power-representation of potential energy surfaces: a preliminary assessment for H3 and HO2.Implications of short time scale dynamics on long time processes.Nonadiabatic effects in electronic and nuclear dynamics.A global ab initio potential energy surface for the X2A' ground state of the Si + OH → SiO + H reaction.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Global analytical potential energy surfaces for HO2(X2A") based on high-level ab initio calculations.Computational study of the rovibrational spectrum of CO₂-CS₂.Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks.A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges.Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system.Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space.Potential energy surface for spin-polarized rubidium trimer.Solution of the quantum fluid dynamical equations with radial basis function interpolationTopology of conical/surface intersections among five low-lying electronic states of CO2: multireference configuration interaction calculations.Communication: Fitting potential energy surfaces with fundamental invariant neural network.On the importance of exchange effects in three-body interactions: The lowest quartet state of Na3Dynamics of the insertion reaction C(1D) + H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculationsCold collisions between OH and Rb: The field-free caseNear-dissociation states and coupled potential curves for the HeN+ complexPotential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach
P2860
Q31112953-6B5DD724-863F-429D-A48D-216E811FF5C5Q31148371-1D52E8BF-FC76-4C22-986A-4124226B6C6CQ33235258-E45E28B9-4E13-40AD-A716-6E0FC22AB76EQ34258172-1A9735B9-7532-4CF7-BA3C-F7BE6D61B916Q36045287-DDC05A47-0332-4BFB-AC83-AF3B69C23921Q38186748-2A9DCD64-679D-414F-BDD3-9FE86D93079CQ39606695-BF1955D5-45AD-47BF-9021-4FDF236DE854Q39681222-CDB27AEB-E42D-403B-9587-FA8165B41A7CQ43462158-5EF266AA-6B92-4C69-9F78-30831096190FQ44031985-EA3A59E1-4FC4-4C88-8C53-2DD73B755AB7Q44511675-377E8299-7B93-4A14-8701-A86D4FE87682Q45961090-97B9795F-29D2-46AF-A5AD-703F846780AFQ46007547-3A9B4CF0-ABFD-4D0C-9B32-072B3FACD214Q46204162-B328FCC5-6542-4543-A0A0-C01122957896Q46251340-BC9FCD5B-4715-4EAE-A11C-290C170EFEADQ46846224-E88AB5D7-77D3-40AC-98B9-F8022D04A63FQ47195432-8C728AB2-6784-4F58-AC3C-CF6AA4C51875Q47555629-CC96EB0A-101A-443E-96F4-9139634C8168Q48910149-F4BFC3A1-C824-4E20-805A-6B5E382C3998Q49971056-0165D1B6-95AD-4E62-92D8-374FE2733536Q51058864-F8177FD2-E6AB-487B-9296-09D28078FF13Q51100650-1041E8DF-241D-4F0B-B169-9B0C6D0BF553Q51290542-08CA9503-D694-4F8C-BC46-5F3CEF40FD9CQ51416903-62D3B80A-3F14-4FC4-BF16-D65AB50C0735Q51614658-5553802D-C56F-41B5-98FF-C248616D99AFQ51617269-E6E2F250-F81B-4751-8EFC-451E0B16A177Q51686719-92367EC0-3F44-41C3-8025-85B7EB88EEE7Q52072667-CEC2A111-B629-4910-8E3C-144B83A879E8Q53128741-8958CAD3-04D6-409C-B181-4CA42D4EED02Q54756737-704C4FF2-64C8-4992-9EEC-EA123064F83BQ55005696-985AF1A7-D5A1-4153-842F-0D04901862B4Q57957602-F687E898-31B4-43B1-9BE0-CF9847042295Q57961262-E02C50F5-545A-472A-BBFE-F83F24DA645FQ57961295-5CCD2249-91F8-4F38-BDB1-32943DE4DF0DQ58280316-4F3676E4-6D82-49E5-8D46-294C7E825C03
P2860
Constructing multidimensional molecular potential energy surfaces from ab initio data.
description
1999 nî lūn-bûn
@nan
1999 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
1999 թվականի հունվարին հրատարակված գիտական հոդված
@hy
1999年の論文
@ja
1999年論文
@yue
1999年論文
@zh-hant
1999年論文
@zh-hk
1999年論文
@zh-mo
1999年論文
@zh-tw
1999年论文
@wuu
name
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@ast
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@en
type
label
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@ast
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@en
prefLabel
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@ast
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@en
P2093
P1476
Constructing multidimensional molecular potential energy surfaces from ab initio data.
@en
P2093
P304
P356
10.1146/ANNUREV.PHYSCHEM.50.1.537
P577
1999-01-01T00:00:00Z