Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm

(2012) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method

(2011) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational contributions to cubic response functions from vibrational configuration interaction response theory

(2011) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method

(2011) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

Size-extensive vibrational self-consistent field method

(2011) Murat Keçeli et al.   JOURNAL OF CHEMICAL PHYSICS

Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational coupled cluster response theory: A general implementation

(2011) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone

(2011) Daniele Toffoli et al.   MOLECULAR PHYSICS

A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties

(2011) Patrick Norman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing ro-vibrational spectra of van der Waals molecules

(2011) Tucker Carrington et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method

(2011) Hans-Dieter Meyer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Anharmonic molecular force fields

(2011) Attila G. Császár   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties

(2010) Bernard Kirtman et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

(2010) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles theories for anharmonic lattice vibrations

(2010) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Γ approximation

(2010) Murat Keçeli et al.   JOURNAL OF CHEMICAL PHYSICS

A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions

(2010) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

(2010) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

(2010) J. M. Bowman et al.   Journal of Physical Chemistry Letters

Two-Dimensional Vibrational Spectroscopy of Rotaxane-Based Molecular Machines

(2009) Pavol Bodis et al.   ACCOUNTS OF CHEMICAL RESEARCH

Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis

(2009) Frederic Fournier et al.   ACCOUNTS OF CHEMICAL RESEARCH

On the coupling strength in potential energy surfaces for vibrational calculations

(2009) Peter Seidler et al.   CHEMICAL PHYSICS LETTERS

First-Principles Quantum Calculations on the Infrared Spectrum and Vibrational Dynamics of the Guanine-Cytosine Base Pair

(2009) Kiyoshi Yagi et al.   CHEMPHYSCHEM

Solving the vibrational Schrödinger equation on an arbitrary multidimensional potential energy surface by the finite element method

(2009) Dong Xu et al.   COMPUTER PHYSICS COMMUNICATIONS

Rationalising the vibrational spectra of biomolecules using atomistic simulations

(2009) David et al.   Frontiers in Bioscience-Landmark

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

A thermal self-consistent field theory for the calculation of molecular vibrational partition functions

(2009) Tapta Kanchan Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model

(2009) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the eigenvalue equations of correlated vibrational structure methods: Preconditioning and targeting strategies

(2009) W. Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions

(2009) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

(2009) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic derivation and evaluation of vibrational coupled cluster theory equations

(2009) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

(2009) Mikkel B. Hansen et al.   Journal of Chemical Theory and Computation

Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

(2009) Manuel Sparta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Applications of 2D IR Spectroscopy to Peptides, Proteins, and Hydrogen-Bond Dynamics†

(2009) Yung Sam Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

The vibrational auto-adjusting perturbation theory

(2009) Eduard Matito et al.   THEORETICAL CHEMISTRY ACCOUNTS

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

(2009) Philippe Carbonnière et al.   THEORETICAL CHEMISTRY ACCOUNTS

Amide I Two-Dimensional Infrared Spectroscopy of Proteins

(2008) Ziad Ganim et al.   ACCOUNTS OF CHEMICAL RESEARCH

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF−

(2008) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

(2008) David M. Benoit   JOURNAL OF CHEMICAL PHYSICS

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele et al.   JOURNAL OF CHEMICAL PHYSICS

A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties

(2008) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces

(2008) Christian R. Evenhuis et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies

(2008) Subrata Banik et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level

(2008) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6

(2008) Kiyoshi Yagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS