List of works - Peter J. Knowles

A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Σ+/1Π HOH and HHO conical intersections

article by ABIGAIL DOBBYN & Peter J. Knowles published 20 August 1997 in Molecular Physics

A detector technology investigation for the Exoplanet Characterisation Observatory (EChO)

A full-CI study of the energetics of the reaction F + H2 → HF+H

A linked electron pair functional

A second order multiconfiguration SCF procedure with optimum convergence

article by Hans‐Joachim Werner & Peter J. Knowles published June 1985 in Journal of Chemical Physics

Ab initio calculation of the X 2Σ+ and A 2Π states of CF++

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

Abinitiostudy of the energetics of the spin‐allowed and spin‐forbidden decomposition of HN3

Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2

Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems

article published in 1997

Amine oxidases and galactose oxidase

scientific article

An Extended Computational Study of Criegee Intermediate–Alcohol Reactions

scientific article published on 20 December 2018

An efficient internally contracted multiconfiguration–reference configuration interaction method

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

article by Peter J. Knowles & Hans-Joachim Werner published April 1988 in Chemical Physics Letters

An efficient second-order MC SCF method for long configuration expansions

article by Peter J. Knowles & Hans-Joachim Werner published April 1985 in Chemical Physics Letters

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. ⬇️

scientific article

Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems.

scientific article

Approximate variational coupled cluster theory

scientific article published in July 2011

Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking.

scientific article

Benchmark studies of variational, unitary and extended coupled cluster methods.

scientific article published in December 2010

Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

scientific article published on 13 April 2012

Compressive sampling in configuration interaction wavefunctions

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

Coupled ab initio potential energy surfaces for the reaction Cl(2P)+HCl→ClH+Cl(2P)

Coupled cluster theory for high spin, open shell reference wave functions

Coupling electrons and vibrations in molecular quantum chemistry

scientific article published on 01 December 2020

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

scientific article published on 28 January 2019

Electron Correlation in Small Molecules and the Configuration Interaction Method

Erratum to “Generation of functional derivatives in Kohn-Sham density-functional theory” [Comput. Phys. Commun. 100 (1997) 93–98]

scholarly article published in Computer Physics Communications

Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)]

scholarly article published in Journal of Chemical Physics

Fast Hartree–Fock theory using local density fitting approximations

article

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

article by Hans-Joachim Werner et al published 8 May 2003 in Journal of Chemical Physics

Foreword

Generation of functional derivatives in Kohn-Sham density-functional theory

Hans-Joachim Werner

scholarly article

High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene.

scientific article published on September 2009

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

scientific article published in Science

Improved radial grids for quadrature in molecular density‐functional calculations

Improved version of parallel programming interface for distributed data with multiple helper servers

scientific article

Insertion and Abstraction Pathways in the ReactionO(D21)+H2→OH+H

scientific article published in Physical Review Letters

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

article

Low-lying electronic states of PH2+

MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules

scientific article published on 01 February 2020

Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing

scientific article published on 01 September 2020

Molpro: a general-purpose quantum chemistry program package

scholarly article by Hans-Joachim Werner et al published 21 July 2011 in Wiley Interdisciplinary Reviews: Computational Molecular Science

Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S

Nicholas Charles Handy. 17 June 1941 — 2 October 2012

biographical article

Nonuniqueness of algebraic first-order density-matrix functionals

scholarly article by Jian Wang & Peter J. Knowles published 27 July 2015 in Physical Review A

On the assignment of the electronically excited singlet states in linear CO2

One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

scientific article

Parallel internally contracted multireference configuration interaction

scientific article published in August 1998

Parallel programming interface for distributed data

Poisson equation in the Kohn-Sham Coulomb problem.

scientific article published on 27 September 2001

Potential energy surfaces from Kohn-Sham potentials

Precise characterisation of isolated molecules: general discussion

scientific article published on 01 December 2018

Principles of electron spin resonance

scientific article (publication date: 1995)

Quantum Chemistry in Dataflow: Density-Fitting MP2.

scientific article published on 11 October 2017

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

scientific article published on 24 October 2016

Quasi-variational coupled cluster theory.

scientific article published in February 2012

Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations

Reply to “Comment on “Nonuniqueness of algebraic first-order density-matrix functionals” ”

scholarly article by Jian Wang & Peter J. Knowles published 14 February 2018 in Physical Review A

Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory.

scientific article published in February 2013

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence

scientific article published on 01 May 2019

Spectroscopic and theoretical characterization of linear centrosymmetric N≡N⋅⋅H+⋅⋅N≡N

article

Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory

Symbolic algebra in functional derivative potential calculations

scientific article published in February 1998

The 3.PI.8 .rarw. 3.SIGMA.u+ transition in nitrogen (N22+)

The Molpro quantum chemistry package

scientific article published on 01 April 2020

The determination of point groups from imprecise molecular geometries

scientific article published in 2021

TheA 2Π–X 2Σ+red andB 2Σ+–X 2Σ+violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities

Theoretical assignment of the visible spectrum of singlet methylene

scholarly article by William H. Green et al published January 1991 in Journal of Chemical Physics

Theoretical determination of the heat of formation of methylene

article published in 1997

Theoretical photoabsorption spectra of Arn+ clusters

Theoretical photoabsorption spectrum of Ar3+

article published in 1999

Theoretical rovibrational line intensities in the electronic ground state of ozone

article published in 2004

Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

scientific article published on 17 June 2019

What Is the Price of Open-Source Software?

scientific article

List of works by Peter J. Knowles

A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Σ+/1Π HOH and HHO conical intersections

A detector technology investigation for the Exoplanet Characterisation Observatory (EChO)

A full-CI study of the energetics of the reaction F + H2 → HF+H

A linked electron pair functional

A second order multiconfiguration SCF procedure with optimum convergence

Ab initio calculation of the X 2Σ+ and A 2Π states of CF++

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

Abinitiostudy of the energetics of the spin‐allowed and spin‐forbidden decomposition of HN3

Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2

Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems

Amine oxidases and galactose oxidase

An Extended Computational Study of Criegee Intermediate–Alcohol Reactions

An efficient internally contracted multiconfiguration–reference configuration interaction method

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

An efficient second-order MC SCF method for long configuration expansions

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo. ⬇️

Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems.

Approximate variational coupled cluster theory

Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking.

Benchmark studies of variational, unitary and extended coupled cluster methods.

Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations

Compressive sampling in configuration interaction wavefunctions

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

Coupled ab initio potential energy surfaces for the reaction Cl(2P)+HCl→ClH+Cl(2P)

Coupled cluster theory for high spin, open shell reference wave functions

Coupling electrons and vibrations in molecular quantum chemistry

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression

Electron Correlation in Small Molecules and the Configuration Interaction Method

Erratum to “Generation of functional derivatives in Kohn-Sham density-functional theory” [Comput. Phys. Commun. 100 (1997) 93–98]

Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)]

Fast Hartree–Fock theory using local density fitting approximations

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

Foreword

Generation of functional derivatives in Kohn-Sham density-functional theory

Hans-Joachim Werner

High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene.

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

Improved radial grids for quadrature in molecular density‐functional calculations

Improved version of parallel programming interface for distributed data with multiple helper servers

Insertion and Abstraction Pathways in the ReactionO(D21)+H2→OH+H

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

Low-lying electronic states of PH2+

MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules

Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing

Molpro: a general-purpose quantum chemistry program package

Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S

Nicholas Charles Handy. 17 June 1941 — 2 October 2012

Nonuniqueness of algebraic first-order density-matrix functionals

On the assignment of the electronically excited singlet states in linear CO2

One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

Parallel internally contracted multireference configuration interaction

Parallel programming interface for distributed data

Poisson equation in the Kohn-Sham Coulomb problem.

Potential energy surfaces from Kohn-Sham potentials

Precise characterisation of isolated molecules: general discussion

Principles of electron spin resonance

Quantum Chemistry in Dataflow: Density-Fitting MP2.

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

Quasi-variational coupled cluster theory.

Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations

Reply to “Comment on “Nonuniqueness of algebraic first-order density-matrix functionals” ”

Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory.

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence

Spectroscopic and theoretical characterization of linear centrosymmetric N≡N⋅⋅H+⋅⋅N≡N

Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory

Symbolic algebra in functional derivative potential calculations

The 3.PI.8 .rarw. 3.SIGMA.u+ transition in nitrogen (N22+)

The Molpro quantum chemistry package

The determination of point groups from imprecise molecular geometries

TheA 2Π–X 2Σ+red andB 2Σ+–X 2Σ+violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities

Theoretical assignment of the visible spectrum of singlet methylene

Theoretical determination of the heat of formation of methylene

Theoretical photoabsorption spectra of Arn+ clusters

Theoretical photoabsorption spectrum of Ar3+

Theoretical rovibrational line intensities in the electronic ground state of ozone

Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

What Is the Price of Open-Source Software?