The fourth age of quantum chemistry: molecules in motion.
about
Saddle point localization of molecular wavefunctionsRevised 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.Advances in spectroscopy and dynamics of small and medium sized molecules and clusters.Simple molecules as complex systems.Perspective: Accurate ro-vibrational calculations on small molecules.Interpretation of the vibrational energy level structure of the astructural molecular ion H5 (+) and all of its deuterated isotopomers.Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms.Promoting and inhibiting tunneling via nuclear motions.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: tetrahedral molecules.Toward accurate thermochemistry of the (24)MgH, (25)MgH, and (26)MgH molecules at elevated temperatures: corrections due to unbound states.Survey of the high resolution infrared spectrum of methane ((12)CH4 and (13)CH4): partial vibrational assignment extended towards 12,000 cm(-1.).Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityNew developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.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.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.A second-order multi-reference perturbation method for molecular vibrations.Modelling non-adiabatic effects in H₃⁺: solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces.Rotational spectroscopy meets theory.Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations.Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.Quantum stochastic trajectories: the Smoluchowski-Bohm equation.A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3.On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of CH5.Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters.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.Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer.Complex rovibrational dynamics of the Ar·NO+ complex.A coherent discrete variable representation method on a sphere.A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2⋅CO systems.Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform 12,13CHF3.An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion.Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics.
P2860
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P2860
The fourth age of quantum chemistry: molecules in motion.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
The fourth age of quantum chemistry: molecules in motion.
@en
The fourth age of quantum chemistry: molecules in motion.
@nl
type
label
The fourth age of quantum chemistry: molecules in motion.
@en
The fourth age of quantum chemistry: molecules in motion.
@nl
prefLabel
The fourth age of quantum chemistry: molecules in motion.
@en
The fourth age of quantum chemistry: molecules in motion.
@nl
P2860
P50
P356
P1476
The fourth age of quantum chemistry: molecules in motion
@en
P2093
Tibor Furtenbacher
P2860
P304
P356
10.1039/C1CP21830A
P407
P577
2011-10-13T00:00:00Z