相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation
Oriol Vendrell et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl
Amit R. Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space
Richard Dawes et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Full-dimensional, ab initio potential energy and dipole moment surfaces for water
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate ab initio and hybrid potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
Alex Shank et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction
Gabor Czako et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Calculation of the Vibrational Spectra of H5O2+ and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations
Martina Kaledin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Large-amplitude quantum mechanics in polyatomic hydrides.: II.: A particle-on-a-sphere model for XHn (n=4,5)
Michael P. Deskevich et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2
X. Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Vibrational energy levels of CH5+
Xiao-Gang Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
Richard Dawes et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F--CH4 anion complex
Gabor Czako et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Vibrational relaxation of highly vibrationally excited O3 in collisions with OH
Lei Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Variational quantum approaches for computing vibrational energies of polyatomic molecules
Joel M. Bowman et al.
MOLECULAR PHYSICS (2008)
Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation
Brianna R. Heazlewood et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)
Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants
Yin Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Gradient incorporation in one-dimensional applications of interpolating moving least-squares methods for fitting potential energy surfaces
Igor V. Tokmakov et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface
Chao Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics
Benjamin C. Shepler et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Quasiclassical trajectory study of the CH3++HD→CH2D++H2 Reaction
Kurt M. Christoffel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces
Michael A. Collins
JOURNAL OF CHEMICAL PHYSICS (2007)
Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions
Sergei Manzhos et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Interpolating moving least-squares methods for fitting potential energy surfaces: Computing high-density potential energy surface data from low-density ab initio data points
Richard Dawes et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Direct dynamics simulation of reaction between F2 and ethylene
Yan Qi et al.
CHINESE JOURNAL OF CHEMICAL PHYSICS (2007)
Potential energy surface and MULTIMODE vibrational analysis of C2H3+
Amit R. Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Quasiclassical trajectory calculations of the reaction C+C2H2→l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces
Won K. Park et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations
Guntram Rauhut et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A nested molecule-independent neural network approach for high-quality potential fits
S Manzhos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Deuteration effects on the structure and infrared spectrum of CH5+
XC Huang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics
M Kaledin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Interpolating moving least-squares methods for fitting potential-energy surfaces: Further improvement of efficiency via cutoff strategies
A Kawano et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An ab initio based global potential energy surface describing CH5+ → CH3++H2
Z Jin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Ab initio potential energy and dipole moment surfaces of (H2O)2
XC Huang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
An ab initio potential surface describing abstraction and exchange for H+CH4 -: art. no. 021104
XB Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Quantum deconstruction of the infrared spectrum of CH5+
XC Huang et al.
SCIENCE (2006)
The vibrational predissociation spectra of the H5O2+•RGn(RG=Ar,Ne) clusters:: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion -: art. no. 244301
NI Hammer et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ab initio global potential-energy surface for H5+→H3++ H2 -: art. no. 224307
Z Xie et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Direct dynamics classical trajectory simulations of the O++CH4 reaction at hyperthermal energies
LP Sun et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Interpolated potential energy surface for abstraction and exchange reactions of NH3+Hand deuterated analogues
GE Moyano et al.
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Quasiclassical trajectory study of the O(3P)+CH4→OH+CH3 reaction with a specific reaction parameters semiempirical Hamiltonian
D Troya et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
CH5+:: Chemistry's chameleon unmasked
KC Thompson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Ab initio potential energy and dipole moment surfaces for H5O+2 -: art. no. 044308
XC Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum calculations of vibrational energies of H3O2- on an ab initio potential
XC Huang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Improving the accuracy of interpolated potential energy surfaces by using an analytical zeroth-order potential function
A Kawano et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Interpolating moving least-squares methods for fitting potential energy surfaces: Applications to classical dynamics calculations
Y Guo et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach
A Brown et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Interpolation of diabatic potential energy surfaces
CR Evenhuis et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Interpolating moving least-squares methods for fitting potential energy surfaces: Analysis of an application to a six-dimensional system
GG Maisuradze et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality
AB McCoy et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A global ab initio potential energy surface for formaldehyde
XB Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Theoretical studies of the O(3P) plus methane reaction
D Troya et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Interpolating moving least-squares methods for fitting potential energy surfaces: Detailed analysis of one-dimensional applications
GG Maisuradze et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface
A Brown et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules
JM Bowman et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2003)
Ab initio potential energy surface for vibrational state calculations of H2CO
K Yagi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A new ab initio potential energy surface describing acetylene/vinylidene isomerization
SL Zou et al.
CHEMICAL PHYSICS LETTERS (2003)
Molecular potential-energy surfaces for chemical reaction dynamics
MA Collins
THEORETICAL CHEMISTRY ACCOUNTS (2002)
A SN2 reaction that avoids its deep potential energy minimum
LP Sun et al.
SCIENCE (2002)
Parametrized direct dynamics study of rate constants of H with CH4 from 250 to 2400 K
JZ Pu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
GS Tschumper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
High dimensional model representations
GY Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
High dimensional model representations generated from low dimensional data samples. 1. mp-Cut-HDMR
GY Li et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2001)
Efficient implementation of high dimensional model representations
OF Alis et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2001)
分享论文
