Lista de obras - Ove Christiansen - Dominio Público Uruguay

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

artículo científico publicado en 2010

A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation.

artículo científico publicado en 2013

A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

article published in 2004

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

A general implementation of time-dependent vibrational coupled-cluster theory

artículo científico publicado en 2020

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

artículo científico publicado en 2009

A second quantization formulation of multimode dynamics

artículo científico publicado en 2004

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

artículo científico publicado en 2006

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

artículo científico publicado en 2008

Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex.

artículo científico publicado en 2013

Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods

artículo científico publicado en 2017

Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces.

artículo científico publicado en 2018

Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide

scientific article published on 01 March 2010

Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

scientific article published on 01 April 2019

Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory

artículo científico publicado en 2012

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

artículo científico publicado en 2012

Atomic-batched tensor decomposed two-electron repulsion integrals

artículo científico publicado en 2017

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

artículo científico publicado en 2009

Automatic derivation and evaluation of vibrational coupled cluster theory equations.

artículo científico publicado en 2009

Automatic determination of important mode-mode correlations in many-mode vibrational wave functions.

artículo científico publicado en 2015

Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties

artículo científico publicado en 2006

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.

artículo científico publicado en 2007

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

artículo científico publicado en 2006

Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

article

Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states

artículo científico publicado en 2015

Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions

artículo científico publicado en 2007

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

artículo científico publicado en 2013

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.

artículo científico publicado en 2013

Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level

artículo científico publicado en 2011

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

artículo científico publicado en 2013

Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution

artículo científico publicado en 2005

Coupled-cluster theory in a projected atomic orbital basis.

artículo científico publicado en 2006

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

artículo científico publicado en 2007

Divergence in Møller–Plesset theory: A simple explanation based on a two-state model

Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin

artículo científico publicado en 2014

Effects of conjugation length and resonance enhancement on two-photon absorption in phenylene-vinylene oligomers

artículo científico publicado en 2007

Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors.

artículo científico publicado en 2017

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach.

artículo científico publicado en 2018

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

artículo científico publicado en 2015

Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization

article

Extended vibrational coupled cluster: Stationary states and dynamics

artículo científico publicado en 2020

FALCON: A method for flexible adaptation of local coordinates of nuclei

artículo científico publicado en 2016

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

artículo científico publicado en 2013

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

article by Asger Halkier et al published 15 July 1997 in Journal of Chemical Physics

Gas phase absorption studies of photoactive yellow protein chromophore derivatives.

artículo científico publicado en 2009

Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

scholarly article by Kestutis Aidas et al published July 2007 in Chemical Physics Letters

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

artículo científico publicado en 2018

General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory

artículo científico publicado en 2007

Hybrid Optimized and Localized Vibrational Coordinates

artículo científico publicado en 2015

Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach

artículo científico publicado en 2013

Identifying the Hamiltonian structure in linear response theory

artículo científico publicado en 2014

Integral direct calculation of CC2 excitation energies: singlet excited states of benzene

Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

artículo científico publicado en 2014

Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

Linear response functions for a vibrational configuration interaction state

artículo científico publicado en 2006

Machine learning for potential energy surfaces: An extensive database and assessment of methods

scientific article published on 01 June 2019

NMR properties of N3−. A comparison of theory and experiment

article published in 1995

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

artículo científico publicado en 2010

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

artículo científico publicado en 2007

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

artículo científico publicado en 2008

One- and two-photon photosensitized singlet oxygen production: characterization of aromatic ketones as sensitizer standards

artículo científico publicado en 2007

Overview of theoretical and computational methods applied to the oxygen-organic molecule photosystem.

artículo científico publicado en 2006

PERI-CC2: A Polarizable Embedded RI-CC2 Method.

artículo científico publicado en 2012

Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo.

artículo científico publicado en 2009

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

artículo científico publicado en 2013

Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

scientific article published on 28 July 2015

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

artículo científico publicado en 2009

Response theory for vibrational wave functions

artículo científico publicado en 2005

Scrutinizing the effects of polarization in QM/MM excited state calculations

artículo científico publicado en 2011

Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods

scientific article published on 01 February 2004

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

artículo científico publicado el 10 de abril de 2012

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

scientific article published on 01 June 2011

Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

artículo científico publicado en 2007

Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study

artículo científico publicado en 2004

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

artículo científico publicado en 2009

Spectroscopic implications of the electron donor-acceptor effect in the photoactive yellow protein chromophore

artículo científico publicado en 2010

Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method

scientific article published on 01 March 2006

Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory

Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy

artículo científico publicado en 2020

Tensor decomposition and vibrational coupled cluster theory

scientific article published on 29 May 2013

Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations

artículo científico publicado en 2015

Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

artículo científico publicado en 2018

The CC3 model: An iterative coupled cluster approach including connected triples

article

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The integral‐direct coupled cluster singles and doubles model

The polarizable embedding coupled cluster method

artículo científico publicado en 2011

The vibrational auto-adjusting perturbation theory

Then→ π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study†

Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids

scientific article published on 01 February 2005

Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level

scientific article published on 01 October 2019

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

artículo científico publicado en 2008

Treatment of Vibronic Interactions Using Variational Methods for Nuclear Motion

Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water

artículo científico publicado en 2006

Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy?

artículo científico publicado en 2007

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein.

artículo científico publicado en 2010

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

scientific article published on 01 October 2010

Variational calculation of static and dynamic vibrational nonlinear optical properties

artículo científico publicado en 2007

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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations.

artículo científico publicado en 2007

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

artículo científico publicado el 21 de octubre de 2011

Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches

artículo científico publicado en 2008

Vibrational coupled cluster response theory: a general implementation

artículo científico publicado en 2011

Vibrational coupled cluster theory

artículo científico publicado en 2004

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

artículo científico publicado en 2009

Vibrational excitation energies from vibrational coupled cluster response theory

artículo científico publicado en 2007

Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties

artículo científico publicado en 2007

Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations

artículo científico publicado en 2020

Lista de obras de Ove Christiansen

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

A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation.

A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

A general implementation of time-dependent vibrational coupled-cluster theory

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

A second quantization formulation of multimode dynamics

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

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

Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex.

Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods

Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces.

Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide

Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling

Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

Atomic-batched tensor decomposed two-electron repulsion integrals

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

Automatic derivation and evaluation of vibrational coupled cluster theory equations.

Automatic determination of important mode-mode correlations in many-mode vibrational wave functions.

Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates.

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene

Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states

Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.

Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level

Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants.

Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution

Coupled-cluster theory in a projected atomic orbital basis.

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

Divergence in Møller–Plesset theory: A simple explanation based on a two-state model

Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin

Effects of conjugation length and resonance enhancement on two-photon absorption in phenylene-vinylene oligomers

Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach.

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization

Extended vibrational coupled cluster: Stationary states and dynamics

FALCON: A method for flexible adaptation of local coordinates of nuclei

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

Gas phase absorption studies of photoactive yellow protein chromophore derivatives.

Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory

Hybrid Optimized and Localized Vibrational Coordinates

Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach

Identifying the Hamiltonian structure in linear response theory

Integral direct calculation of CC2 excitation energies: singlet excited states of benzene

Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

Linear response functions for a vibrational configuration interaction state

Machine learning for potential energy surfaces: An extensive database and assessment of methods

NMR properties of N3−. A comparison of theory and experiment

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution.

One- and two-photon photosensitized singlet oxygen production: characterization of aromatic ketones as sensitizer standards

Overview of theoretical and computational methods applied to the oxygen-organic molecule photosystem.

PERI-CC2: A Polarizable Embedded RI-CC2 Method.

Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo.

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations

Response theory for vibrational wave functions

Scrutinizing the effects of polarization in QM/MM excited state calculations

Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods

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

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study

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

Spectroscopic implications of the electron donor-acceptor effect in the photoactive yellow protein chromophore