Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties.
about
Revised conformational assignments and conformational evolution of tyrosine by laser desorption supersonic jet laser spectroscopy.The PyPES library of high quality semi-global potential energy surfaces.An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications.Automatic determination of important mode-mode correlations in many-mode vibrational wave functions.Uncertainty quantification for quantum chemical models of complex reaction networks.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene.A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions.Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.Automatic derivation and evaluation of vibrational coupled cluster theory equations.A second-order multi-reference perturbation method for molecular vibrations.Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods.On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model.Solving the eigenvalue equations of correlated vibrational structure methods: preconditioning and targeting strategies.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.Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations.Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections.Vibrational self-consistent field theory using optimized curvilinear coordinates.A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies.Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH.Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces.Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.Higher-order diagrammatic vibrational coupled-cluster theory.Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations.Vibrational quasi-degenerate perturbation theory with optimized coordinates: applications to ethylene and trans-1,3-butadiene.Optimized coordinates for anharmonic vibrational structure theories.Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures.Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory.The fourth age of quantum chemistry: molecules in motion.Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level.
P2860
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P2860
Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Vibrational structure theory: ...... tions to molecular properties.
@en
Vibrational structure theory: ...... tions to molecular properties.
@nl
type
label
Vibrational structure theory: ...... tions to molecular properties.
@en
Vibrational structure theory: ...... tions to molecular properties.
@nl
prefLabel
Vibrational structure theory: ...... tions to molecular properties.
@en
Vibrational structure theory: ...... tions to molecular properties.
@nl
P356
P1476
Vibrational structure theory: ...... tions to molecular properties.
@en
P304
P356
10.1039/B618764A
P407
P577
2007-03-23T00:00:00Z