4.6 Article

The fourth age of quantum chemistry: molecules in motion

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。
Article Chemistry, Multidisciplinary

A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements

Viktor Szalay et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2012)

Review Chemistry, Multidisciplinary

Anharmonic molecular force fields

Attila G. Csaszar

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

First-principles rotation-vibration spectrum of water above dissociation

Nikolay F. Zobov et al.

CHEMICAL PHYSICS LETTERS (2011)

Article Chemistry, Physical

Rotating full- and reduced-dimensional quantum chemical models of molecules

Csaba Fabri et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy

Juana Vazquez et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Physics, Atomic, Molecular & Chemical

Spectroscopic networks

Attila G. Csaszar et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2011)

Article Optics

CDSD-4000: High-resolution, high-temperature carbon dioxide spectroscopic databank

S. A. Tashkun et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2011)

Article Chemistry, Physical

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Joel M. Bowman et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Optics

On the emergence of molecular structure

Edit Matyus et al.

PHYSICAL REVIEW A (2011)

Article Chemistry, Multidisciplinary

DO THE MERCAPTOCARBENE (H-C-S-H) AND SELENOCARBENE (H-C-Se-H) CONGENERS OF HYDROXYCARBENE (H-C-O-H) UNDERGO 1,2-H-TUNNELING?

Janos Sarka et al.

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2011)

Article Chemistry, Physical

Communication: Feshbach resonances in the water molecule revealed by state-selective spectroscopy

Maxim Grechko et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Optics

Theoretical methods for small-molecule ro-vibrational spectroscopy

Lorenzo Lodi et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2010)

Article Optics

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

Attila G. Csaszar et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2010)

Article Chemistry, Physical

Ro-vibrational spectra of C2H2 based on variational nuclear motion calculations

Andrea Urru et al.

MOLECULAR PHYSICS (2010)

Review Chemistry, Multidisciplinary

Energy Localization in Molecules, Bifurcation Phenomena, and Their Spectroscopic Signatures: The Global View

Stavros C. Farantos et al.

CHEMICAL REVIEWS (2009)

Review Chemistry, Physical

Permutationally invariant potential energy surfaces in high dimensionality

Bastiaan J. Braams et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)

Article Chemistry, Physical

Adiabatic Jacobi corrections on the vibrational energy levels of H2+ isotopologues

Csaba Fabri et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

Edit Matyus et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Optics

The HITRAN 2008 molecular spectroscopic database

L. S. Rothman et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2009)

Article Chemistry, Physical

Infrared signatures of the NCCO radical

Peter R. Schreiner et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

High-resolution spectroscopic studies and theory of parity violation in chiral molecules

Martin Quack et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)

Article Chemistry, Physical

Resonant states of H3+ and D2H+

Bruno C. Silva et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

Xinchuan Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Vibrational energy levels of CH5+

Xiao-Gang Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

A new ab initio ground-state dipole moment surface for the water molecule

Lorenzo Lodi et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

What mathematicians know about the solutions of Schrodinger Coulomb Hamiltonian. Should chemists care?

Brian T. Sutcliffe

JOURNAL OF MATHEMATICAL CHEMISTRY (2008)

Review Optics

The GEISA spectroscopic database: Current and future archive for Earth and planetary atmosphere studies

N. Jacquinet-Husson et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2008)

Article Optics

On employing H216O, H217O,.H218O, and D216O lines as frequency standards in the 15-170cm-1 window

Tibor Furtenbacher et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2008)

Review Chemistry, Physical

Variational quantum approaches for computing vibrational energies of polyatomic molecules

Joel M. Bowman et al.

MOLECULAR PHYSICS (2008)

Article Multidisciplinary Sciences

Capture of hydroxymethylene and its fast disappearance through tunnelling

Peter R. Schreiner et al.

NATURE (2008)

Article Multidisciplinary Sciences

Theoretical studies on bimolecular reaction dynamics

David C. Clary

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2008)

Article Physics, Atomic, Molecular & Chemical

Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

Sergei N. Yurchenko et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2007)

Article Physics, Atomic, Molecular & Chemical

MARVEL:: measured active rotational-vibrational energy levels

Tibor Furtenbacher et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2007)

Review Chemistry, Physical

Stereomutation dynamics in hydrogen peroxide

Benjamin Fehrensen et al.

CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Use of a nondirect-product basis for treating singularities in triatomic rotational-vibrational calculations

Gabor Czako et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

Paolo Barletta et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Astronomy & Astrophysics

A high-accuracy computed water line list

RJ Barber et al.

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2006)

Article Chemistry, Physical

Properties of high-lying vibrational states of the H3+ molecular ion

JJ Munro et al.

MOLECULAR PHYSICS (2006)

Article Chemistry, Physical

The methylene saga continues:: Stretching fundamentals and zero-point energy of (X)over-tilde3B1 CH2

Tibor Furtenbacher et al.

JOURNAL OF MOLECULAR STRUCTURE (2006)

Article Chemistry, Physical

Molecular structure calculations without clamping the nuclei

BT Sutcliffe et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Computing resonance energies, widths, and wave functions using a Lanczos method in real arithmetic

JC Tremblay et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Review Chemistry, Multidisciplinary

IUPAC critical evaluation of thermochemical properties of selected radicals.: Part I

B Ruscic et al.

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2005)

Review Chemistry, Physical

On equilibrium structures of the water molecule -: art. no. 214305

AG Császár et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

The Cologne Database for Molecular Spectroscopy, CDMS:: a useful tool for astronomers and spectroscopists

HSP Müller et al.

JOURNAL OF MOLECULAR STRUCTURE (2005)

Article Optics

Atmospheric radiative transfer modeling: a summary of the AER codes

SA Clough et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2005)

Article Optics

ARTS, the atmospheric radiative transfer simulator

SA Buehler et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2005)

Review Chemistry, Physical

Intermolecular potentials from supermolecule and monomer calculations

RJ Wheatley et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2004)

Article Chemistry, Physical

Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane

XG Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Variational vibrational calculations using high-order anharmonic force fields

G Czakó et al.

MOLECULAR PHYSICS (2004)

Article Physics, Atomic, Molecular & Chemical

The molecular vibration-rotation kinetic-energy operator for general internal coordinates

JKG Watson

JOURNAL OF MOLECULAR SPECTROSCOPY (2004)

Review Chemistry, Physical

Introduction to active thermochemical tables: Several key enthalpies of formation revisited

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Consistency of a reaction dataset

R Feeley et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Computer Science, Interdisciplinary Applications

DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules

J Tennyson et al.

COMPUTER PHYSICS COMMUNICATIONS (2004)

Article Computer Science, Interdisciplinary Applications

New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4

IN Kozin et al.

COMPUTER PHYSICS COMMUNICATIONS (2004)

Review Physics, Multidisciplinary

Complex absorbing potentials

JG Muga et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2004)

Article Chemistry, Physical

Collaborative data processing in developing predictive models of complex reaction systems

M Frenklach et al.

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2004)

Article Chemistry, Physical

On one-dimensional discrete variable representations with general basis functions

V Szalay et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Review Chemistry, Physical

MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules

JM Bowman et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2003)

Article Chemistry, Physical

The vibrational spectrum of HONO: Fully coupled 6D direct dynamics

D Luckhaus

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Spectroscopically determined potential energy surface of H216O up to 25 000 cm-1

SV Shirin et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Multidisciplinary Sciences

High-accuracy ab initio rotation-vibration transitions for water

OL Polyansky et al.

SCIENCE (2003)

Article Chemistry, Physical

Calculating quasi-bound rotation-vibrational states of HOCl using massively parallel computers

HY Mussa et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

Exact numerical computation of a kinetic energy operator in curvilinear coordinates

D Lauvergnat et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Spectroscopy

Towards accurate ab initio predictions of the vibrational spectrum of methane

DW Schwenke

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2002)

Article Spectroscopy

Discrete variable approaches to tetratomic molecules Part I: DVR(6) and DVR(3)+DGB methods

M Mladenovic

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2002)

Review Chemistry, Physical

Anatomy of relativistic energy corrections in light molecular systems

G Tarczay et al.

MOLECULAR PHYSICS (2001)

Article Physics, Atomic, Molecular & Chemical

Comprehensive evaluation and compilation of H3+ spectroscopy

CM Lindsay et al.

JOURNAL OF MOLECULAR SPECTROSCOPY (2001)

Article Chemistry, Physical

Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN-HNC system

T van Mourik et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Phase space optimization of quantum representations: Three-body systems and the bound states of HCO

B Poirier et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

The acetylene bending spectrum at ∼10000 cm-1:: Quantum assignments in the midst of classical chaos

C Jung et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

Direct vibrational self-consistent field method:: Applications to H2O and H2CO

K Yagi et al.

JOURNAL OF CHEMICAL PHYSICS (2000)