Lista de obras - Henrik Koch - Dominio Público Uruguay

A ReaxFF force field for sodium intrusion in graphitic cathodes.

artículo científico publicado en 2016

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

artículo científico publicado en 2014

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

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

A theoretical and experimental benchmark study of core-excited states in nitrogen

artículo científico publicado en 2018

Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane

artículo científico publicado en 2005

Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex

artículo científico publicado en 2006

Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations

scientific article published on 01 July 2020

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

artículo científico publicado en 2008

An Orbital Invariant Similarity Constrained Coupled Cluster Model

scientific article published on 20 September 2019

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

artículo científico publicado en 2019

Analytical calculation of full configuration interaction response properties: Application to Be

article

Argon broadening of the 13CO R(0) and R(7) transitions in the fundamental band at temperatures between 80 and 297K: comparison between experiment and theory

Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene.

artículo científico publicado en 2007

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Basis-set convergence of correlated calculations on water

Benzene–argon triplet intermolecular potential energy surface

Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics

artículo científico publicado en 2020

Branching ratios for the dissociative decay of tripletH2

artículo científico publicado en 1991

Carbon Nanorings: A Challenge to Theoretical Chemistry

artículo científico publicado en 2006

Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

artículo científico publicado en 2016

Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations.

artículo científico publicado en 2010

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework.

artículo científico publicado en 2015

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

article published in 1993

Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models

artículo científico publicado en 2017

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Coupled cluster response calculation of natural chiroptical spectra

Coupled cluster response functions revisited

Crossing conditions in coupled cluster theory

artículo científico publicado en 2017

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.

artículo científico publicado en 2015

Density-Based Multilevel Hartree-Fock Model.

artículo científico publicado en 2017

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

scientific article published in 2022

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

article by P. Norman et al published April 1996 in Chemical Physics Letters

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

artículo científico publicado en 2020

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

artículo científico publicado en 2021

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

scientific article published on 01 October 2016

Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

article published in 1990

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

artículo científico publicado en 2021

Fast noniterative orbital localization for large molecules

artículo científico publicado en 2006

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

Fragment Localized Molecular Orbitals

artículo científico publicado en 2022

Gauge invariance of the coupled cluster oscillator strength

Gauge invariant coupled cluster response theory

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals

artículo científico publicado en 2022

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

Large scale random phase calculations for direct self-consistent field wavefunctions

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

artículo científico publicado en 2018

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

Linear-Scaling Implementation of Multilevel Hartree–Fock Theory

scientific article published on 08 November 2021

Method specific Cholesky decomposition: Coulomb and exchange energies

scientific article published on 01 October 2008

Multi-level coupled cluster theory.

artículo científico publicado en 2014

Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitals

scientific article published on 10 December 2019

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems

artículo científico publicado en 2021

Multilevel Density Functional Theory

artículo científico publicado en 2021

Multiple basis sets in calculations of triples corrections in coupled-cluster theory

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

scientific article published on 06 June 2016

New and Efficient Implementation of CC3

artículo científico publicado en 2020

Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

scientific article published on 31 July 2019

On the Accurate Description of Photoionization Dynamical Parameters

artículo científico publicado en 2020

On the time-dependent Lagrangian approach in quantum chemistry

scholarly article by Thomas Bondo Pedersen & Henrik Koch published April 1998 in Journal of Chemical Physics

Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides and Esters

artículo científico publicado en 2016

Optical Rotation Calculations for a Set of Pyrrole Compounds

artículo científico publicado en 2016

Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence

artículo científico publicado en 2016

Origin invariant calculation of optical rotation without recourse to London orbitals

Polarizabilities of small annulenes from Cholesky CC2 linear response theory

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

artículo científico publicado en 2004

Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes

artículo científico publicado en 2016

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

artículo científico publicado en 2021

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption.

artículo científico publicado en 2017

Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains

artículo científico publicado en 1995

Reduced scaling in electronic structure calculations using Cholesky decompositions

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics.

artículo científico publicado en 2017

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4

Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles.

artículo científico publicado en 2017

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

scientific article published on 01 October 2019

Study of the benzene⋅N2 intermolecular potential-energy surface

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

Tautomerization of Thymine Using Ultraviolet Light

artículo científico publicado en 2017

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

article

The CCSD(T) model with Cholesky decomposition of orbital energy denominators

The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The Hartree–Fock magnetizability of C60

The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

scholarly article by Thomas Bondo Pedersen et al published 8 November 2001 in Journal of Chemical Physics

The integral‐direct coupled cluster singles and doubles model

The molecular structure of ferrocene

The multilevel CC3 coupled cluster model

artículo científico publicado en 2016

Theoretical absorption spectrum of the Ar–CO van der Waals complex

Theoretical electronic absorption and natural circular dichroism spectra of (−)-trans-cyclooctene

Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene

artículo científico publicado en 2007

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

scientific article published on 31 October 2019

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

artículo científico publicado en 2020

Lista de obras de Henrik Koch

A ReaxFF force field for sodium intrusion in graphitic cathodes.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

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

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

A theoretical and experimental benchmark study of core-excited states in nitrogen

Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane

Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex

Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

An Orbital Invariant Similarity Constrained Coupled Cluster Model

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

Analytical calculation of full configuration interaction response properties: Application to Be

Argon broadening of the 13CO R(0) and R(7) transitions in the fundamental band at temperatures between 80 and 297K: comparison between experiment and theory

Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene.

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Basis-set convergence of correlated calculations on water

Benzene–argon triplet intermolecular potential energy surface

Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics

Branching ratios for the dissociative decay of tripletH2

Carbon Nanorings: A Challenge to Theoretical Chemistry

Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations.

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework.

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Coupled cluster response calculation of natural chiroptical spectra

Coupled cluster response functions revisited

Crossing conditions in coupled cluster theory

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.

Density-Based Multilevel Hartree-Fock Model.

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Fast noniterative orbital localization for large molecules

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

Fragment Localized Molecular Orbitals

Gauge invariance of the coupled cluster oscillator strength

Gauge invariant coupled cluster response theory

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals

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

Large scale random phase calculations for direct self-consistent field wavefunctions

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

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

Linear-Scaling Implementation of Multilevel Hartree–Fock Theory

Method specific Cholesky decomposition: Coulomb and exchange energies

Multi-level coupled cluster theory.

Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitals

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems

Multilevel Density Functional Theory

Multiple basis sets in calculations of triples corrections in coupled-cluster theory

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory

New and Efficient Implementation of CC3

Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

On the Accurate Description of Photoionization Dynamical Parameters

On the time-dependent Lagrangian approach in quantum chemistry

Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides and Esters

Optical Rotation Calculations for a Set of Pyrrole Compounds

Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence

Origin invariant calculation of optical rotation without recourse to London orbitals

Polarizabilities of small annulenes from Cholesky CC2 linear response theory

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.

Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains

Reduced scaling in electronic structure calculations using Cholesky decompositions

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics.

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4

Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles.

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption.