Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
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December 2009 |
The vibrational energy levels of ammonia
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February 1999 |
New vibration–rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4
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November 2004 |
Determination of a flexible (12D) water dimer potential via direct inversion of spectroscopic data
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November 2002 |
A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules
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July 2002 |
A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules
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August 2009 |
Quantum approaches to polyatomic reaction dynamics
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March 2013 |
Quantum-dynamics study of the H5+ cluster: Full dimensional benchmark results on its vibrational states
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March 2012 |
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″)
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September 2002 |
Full-dimensional quantum calculations of vibrational spectra of six-atom molecules. I. Theory and numerical results
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February 2004 |
Vibrational energy levels of CH5+
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December 2008 |
Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics
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November 2007 |
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
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June 2011 |
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde
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February 2012 |
Quantum Dynamics on Massively Parallel Computers: Efficient Numerical Implementation for Preconditioned Linear Solvers and Eigensolvers
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October 2010 |
Generalized discrete variable approximation in quantum mechanics
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February 1985 |
Phase space optimization of quantum representations: Direct-product basis sets
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September 1999 |
About the Variational Property of Generalized Discrete Variable Representation
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April 2013 |
The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates
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September 1992 |
Lebedev discrete variable representation
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November 2007 |
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
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February 2009 |
A coherent discrete variable representation method for multidimensional systems in physics
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April 2005 |
Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices
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May 2014 |
Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach
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November 2009 |
Polyspherical parametrization of an N-atom system: Principles and applications
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January 2005 |
Eckart−Sayvetz conditions revisited
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June 2014 |
Strong nonadiabatic effects and conical intersections in molecular spectroscopy and unimolecular decay: C 2 H 4 +
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August 1982 |
Direct calculation of overtones: Application to the CD 3 H molecule
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June 1995 |
Wave operator and artificial intelligence contraction algorithms in quantum dynamics: Application to CD 3 H and C 6 H 6
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May 1993 |
A low-storage filter diagonalization method for quantum eigenenergy calculation or for spectral analysis of time signals
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March 1997 |
Spectral Analysis of Time Correlation Function for a Dissipative Dynamical System Using Filter Diagonalization: Application to Calculation of Unimolecular Decay Rates
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April 1997 |
Scalable Algorithms for Three-Dimensional Reactive Scattering: Evaluation of a New Algorithm for Obtaining Surface Functions
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August 1994 |
Two-layer Lanczos iteration approach to molecular spectroscopic calculation
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November 2002 |
Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane
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August 2004 |
An iteration method for the solution of the eigenvalue problem of linear differential and integral operators
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October 1950 |
The spectral transformation Lánczos method for the numerical solution of large sparse generalized symmetric eigenvalue problems
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January 1980 |
Matrix spectroscopy: Computation of interior eigenstates of large matrices using layered iteration
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April 1995 |
Nonadiabatic processes in condensed matter: semi-classical theory and implementation
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February 1991 |
Extraction of eigenstates from an optically prepared state by a time-dependent quantum-mechanical method. Toward simulation of “intermediate case” radiationless transitions
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October 1993 |
Transition state resonances by complex scaling: A three‐dimensional study of ClHCl
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November 1995 |
The calculation of vibrational eigenstates by MINRES filter diagonalization
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March 1997 |
A spectral transform minimum residual filter diagonalization method for interior eigenvalues of physical systems
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June 1999 |
The combination of complex scaling and the Lanczos algorithm
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March 1992 |
Intramolecular vibrational energy redistribution in the CD 3 H molecule
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August 1992 |
A spectral transform Krylov subspace iteration approach to quantum scattering
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December 1998 |
Accelerating the calculation of energy levels and wave functions using an efficient preconditioner with the inexact spectral transform method
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June 2001 |
Filter Diagonalization: A General Approach for Calculating High-Energy Eigenstates and Eigenfunctions and for Extracting Frequencies from a General Signal
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book
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June 1997 |
Bound state eigenfunctions from wave packets: Time→energy resolution
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August 1990 |
Extraction, through filter‐diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short‐time segment of a signal. I. Theory and application to a quantum‐dynamics model
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May 1995 |
Spectral projection approach to the quantum scattering calculations
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May 1995 |
A general and efficient filter‐diagonalization method without time propagation
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July 1996 |
Determination of Eigenstates via Lanczos-Based Forward Substitution and Filter-Diagonalization
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September 1997 |
Efficient calculation of matrix elements in low storage filter diagonalization
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July 1999 |
Restarted Krylov-space spectral filtering
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January 1997 |
Thick-Restart Lanczos Method for Electronic Structure Calculations
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September 1999 |
A Truncated RQ Iteration for Large Scale Eigenvalue Calculations
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October 1998 |
A preconditioned inexact spectral transform method for calculating resonance energies and widths, as applied to HCO
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January 2002 |
Using the symmetric quasiminimal residuals method to accelerate an inexact spectral transform calculation of energy levels and wave functions
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April 2001 |
Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn–Sham equation
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October 2014 |
A filter diagonalization for generalized eigenvalue problems based on the Sakurai–Sugiura projection method
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February 2010 |
A four dimensional quantum scattering study of the Cl+CH4⇌HCl+CH3 reaction via spectral transform iteration
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April 1999 |
A complex guided spectral transform Lanczos method for studying quantum resonance states
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December 2014 |
Quantum theory of bimolecular chemical reactions
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June 2000 |
Accelerating the calculation of the rovibrational energies of tetraatomic molecules using a two-layer Lanczos algorithm
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October 2002 |
The Recursive Residue Generation Method
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book
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January 1989 |
How to extend the recursive residue generation method (RRGM) to the degenerate case?
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September 1985 |
Extension of the recursive-residue-generation method to the degenerate case
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December 1985 |
Calculation of quantum resonance energies and lifetimes via quasi-minimum residual filter diagonalization
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January 1998 |
A single Lanczos propagation method for calculating transition amplitudes
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December 1999 |
A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation
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January 2001 |
Resonance transition probabilities by the complex Lanczos recursion method
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December 1988 |
The Jacobi–Wilson method: A new approach to the description of polyatomic molecules
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February 2001 |
Novel perspectives in quantum dynamics
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December 2005 |
Fully coupled six-dimensional calculations of rovibrational eigenstates of floppy four-atom molecules
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June 2000 |
A simple method for the derivation of exact quantum‐mechanical vibration–rotation Hamiltonians in terms of internal coordinates
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March 1995 |
Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations
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January 2000 |
A general discrete variable method to calculate vibrational energy levels of three‐ and four‐atom molecules
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December 1993 |
A Completed Theory of the Unsymmetric Lanczos Process and Related Algorithms, Part I
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April 1992 |
Solution of Sparse Indefinite Systems of Linear Equations
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September 1975 |
Vibrational transition moments of CH4 from first principles
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September 2013 |
Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential
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October 2004 |
Solution of the Hartree–Fock equations by a pseudospectral method: Application to diatomic molecules
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August 1986 |
Grid method for the Wigner functions. Application to the van der Waals system Ar–H 2 O
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November 1994 |
An efficient grid calculation of vibrational states for H3∗ with geometric phase in hyperspherical coordinates
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December 1997 |
Adiabatic pseudospectral methods for multidimensional vibrational potentials
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July 1993 |
A rigorous full-dimensional quantum dynamics calculation of the vibrational energies of H3O2−
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November 2006 |
Sur une transformation des équations différentielles de la dynamique
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January 1868 |
Modified Heliocentric Coordinates for Particle Dynamics
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October 1980 |
The Raman spectrum of monodeuteromethane
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January 1962 |
High-Resolution FTIR Spectroscopy Using a Jet: Sampling the Rovibrational Spectrum of12CH4
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January 1998 |
Analysis of the Interacting Octad System of 12CH4
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July 2001 |
High dimensional anharmonic potential energy surfaces: The case of methane
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April 1999 |
An accurate ab initio quartic force field and vibrational frequencies for CH 4 and isotopomers
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January 1995 |
Vibrational energy levels for CH4 from an ab initio potential
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March 2001 |
Towards accurate ab initio predictions of the vibrational spectrum of methane
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March 2002 |
Variational calculations of vibrational energy levels for XY 4 molecules: 2. Bending states of methane
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May 2002 |
Variational Calculations of Rotational−Vibrational Energies of CH 4 and Isotopomers Using an Adjusted ab Initio Potential
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March 2000 |
An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach
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August 2002 |
Tests of MULTIMODE calculations of rovibrational energies of CH4
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August 2006 |
A contracted basis-Lanczos calculation of vibrational levels of methane: Solving the Schrödinger equation in nine dimensions
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July 2003 |
Linestrengths of the ν2 and ν4 bands of 12CH4 and 13CH4
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February 1989 |
Line strengths of the ν2 + ν3 and ν3 − ν2 bands of methane (12CH4)
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March 1992 |
The Hot Bands of Methane between 5 and 10 μm
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December 1996 |
Global analysis of the high resolution infrared spectrum of methane 12CH4 in the region from 0 to 4800cm−1
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February 2009 |