P. Knowles

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Benchmark full configuration-interaction calculations on HF and NH2

C. Bauschlicher, S. Langhoff, P. Taylor, 1986 .

AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia

A. Stone, N. Handy, P. Knowles, 1985 .

Towards reliable modelling of large clusters: on the overall accuracy of the diatomics-in-molecule method for rare gas cluster ions

P. Knowles, J. Murrell, F. Naumkin, 1995 .

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

Hans-Joachim Werner, Peter J. Knowles, P. Knowles, 1993 .

An efficient internally contracted multiconfiguration–reference configuration interaction method

P. Knowles, H. Werner, 1988 .

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

P. Knowles, H. Werner, 1985 .

A second order multiconfiguration SCF procedure with optimum convergence

P. Knowles, H. Werner, 1985 .

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

P. Knowles, H. Werner, 1988 .

Electron Correlation in Small Molecules and the Configuration Interaction Method

P. Knowles, 1990 .

Analytic energy second derivatives for general MCSCF wave functions

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1984 .

Compressive sampling in configuration interaction wavefunctions

P. Knowles, 2015 .

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

P. Knowles, H. Werner, K. Stark, 1991 .

A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF

P. Knowles, W. J. Meath, 1987 .

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

P. Knowles, H. Werner, 1991 .

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

P. Knowles, F. Manby, I. Polyak, 2020, The Journal of chemical physics.

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

P. Knowles, H. Werner, C. Hampel, 2000 .

High-Accuracy ab Initio Rotation-Vibration Transitions for Water

J. Tennyson, P. Knowles, A. Császár, 2003, Science.

An Extended Computational Study of Criegee Intermediate-Alcohol Reactions.

Joshua A Black, P. Knowles, J. Beames, 2018, The journal of physical chemistry. A.

Theoretical assignment of the visible spectrum of singlet methylene

W. Green, N. Handy, P. Knowles, 1991 .

Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical

L. Radom, J. Pople, N. Handy, 1987 .

A theoretical rotationally resolved infrared spectrum for H2O+ (X 2B1)

P. Knowles, S. Carter, H. Werner, 1989 .

Molpro: a general‐purpose quantum chemistry program package

Martin Schütz, Gerald Knizia, P. Knowles, 2012 .

The role of spin–orbit effects in the mobility of N+ ions moving in a helium gas at low temperature

P. Knowles, M. Bouledroua, Lamia Aïssaoui, 2020, The European Physical Journal D.

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

P. Knowles, A. Dobbyn, 1997 .

Linear and centrosymmetric N2⋯Ar+⋯N2

P. Knowles, P. Rosmus, J. Maier, 2000 .

The geometry of the X̃2A1 state of PF3+: experiment and theory

P. Knowles, R. Tuckett, 1996 .

Convergence of projected unrestricted Hartee-Fock Moeller-Plesset series.

N. Handy, P. Knowles, 1988 .

An exchange functional for accurate virtual orbital energies

P. Knowles, F. Manby, 2000 .

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

P. Knowles, H. Werner, K. Peterson, 2000 .

Calculations of two- and three-body dispersion coefficients for ions in crystals

P. Knowles, P. Fowler, N. Pyper, 1985 .

AN N-VALUED REPRESENTATION OF HE+N POTENTIALS

P. Knowles, J. Murrell, E. J. Hodge, 1995 .

Ab initio study of the energetics of the spin‐allowed and spin‐forbidden decomposition of HN3

P. Knowles, H. Werner, M. Alexander, 1990 .

The A 2Π–X 2Σ+ red and B 2Σ+–X 2Σ+ violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities

P. Knowles, H. Werner, P. Hay, 1988 .

On the origin of metastable decay in Ar+2

B. J. Whitaker, P. Knowles, A. Stace, 1990 .

Microwave electronic spectrum of the He+2 ion

P. Knowles, A. Carrington, C. H. Pyne, 1995 .

A real-space perturbation theory for electronic correlation (vol 310, pg 561, 1999)

P. Knowles, F. Manby, 1999 .

Ab initio characterization of NF2

P. Knowles, H. Werner, J. Senekowitsch, 1991 .

Calculation of van der Waals spectra for H2HF, D2HF, and H2DF

P. Knowles, D. Clary, 1990 .

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

P. Knowles, B. Viskolcz, Róbert Izsák, 2009, Journal of chemical theory and computation.

A perturbation theory using a local potential from Hartree-Fock orbitals (vol 296, pg 1, 1998)

P. Knowles, F. Manby, 1998 .

Theoretical rovibrational line intensities in the electronic ground state of ozone

P. Knowles, S. Carter, M. Diehr, 2004 .

The ion-molecule reaction O+ (4S) + N2(X1Σ+) → NO+ (X1Σ +, v′) + N(4S) and the predissociation of the A2Σ+ and B2Π states of N2O+

P. Knowles, H. Werner, P. Rosmus, 2000 .

Theoretical spectroscopic data of the HO2+ ion

P. Knowles, P. Rosmus, G. Chambaud, 2000 .

Ro-vibronic states of the NCS radical in the X2Π state

P. Knowles, P. Rosmus, G. Chambaud, 1999 .

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

N. Handy, P. Knowles, S. Carter, 1993 .

Ab initio calculations on the four lowest electronic states of AlF + and AlCl +

P. Knowles, H. Werner, P. Rosmus, 1991 .

Low-lying electronic states of PH2+

P. Knowles, H. Werner, J. Senekowitsch, 1990 .

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

S. Leone, P. Knowles, H. Werner, 1990 .

Theoretical radiative transition probabilities of the CS+ ion

P. Knowles, H. Werner, P. Rosmus, 1990 .

Ab initio calculation of the X2Σ+ and A2Π states of CF++

P. Knowles, H. Werner, J. Senekowitsch, 1990 .

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

P. Knowles, H. Werner, P. Rosmus, 1988 .

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.

Gareth W Richings, P. Knowles, S. Habershon, 2019, The Journal of chemical physics.

Critical analysis of the Colle-Salvetti model for electron correlation in closed shell systems: pair correlations

P. Knowles, S. Caratzoulas, 2000 .

Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes.

P. Knowles, H. Werner, A. Hesselmann, 2022, The Journal of chemical physics.

Potential energy surfaces from Kohn-Sham potentials

P. Knowles, C. Reynolds, M. Mura, 1996 .

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

P. Knowles, M. Barbatti, R. Crespo‐Otero, 2019, Journal of chemical theory and computation.

Preparation and some reactions of a nickel grignard reagent

P. Knowles, H. Felkin, 1972 .

Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He

P. Knowles, W. J. Meath, 1986 .

Non-expanded dispersion energies and damping functions for Ar2 and Li2

P. Knowles, W. J. Meath, 1986 .

A new determinant-based full configuration interaction method

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1984 .

Theoretical determination of the vibrational levels of NH+ 3 and its isotopomers

N. Handy, P. Knowles, S. Carter, 2001 .

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

P. Knowles, H. Werner, J. Senekowitsch, 1991 .

Collins conjecture and information entropy in dissociating diatomic molecules

P. Knowles, Yu Wang, Feng Wang, 2021 .

An MCSCF study of the X2B2, 2A2 and 2 2B2 states of benzyl

N. Handy, P. Knowles, J. Rice, 1987 .

Formation of a tangsten phenyl hydride derivatives from benzene

P. Knowles, M. Green, 1970 .

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

Jonathan Tennyson, Peter J. Knowles, Attila G. Császár, 2001 .

Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method

J. Tennyson, P. Knowles, S. Mohr, 2019, Atoms.

Induced dipole—induced dipole interactions in Ar+ n clusters

N. Doltsinis, P. Knowles, F. Naumkin, 1999 .

Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories

Peter J. Knowles, P. Knowles, Miles J.O. Deegan, 1994 .

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

P. Knowles, G. Schatz, N. Besley, 1999 .

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

P. Knowles, P. Botschwina, P. Rosmus, 1999 .

Rovibronic states of the X2Π state of CCO

P. Knowles, P. Rosmus, G. Chambaud, 1999 .

A potential energy surface for the ground state of CH2

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1983 .

The infrared photofragmentation of Ar+2. Evidence of excited state population from dimer and cluster ionization

B. J. Whitaker, P. Knowles, A. Stace, 1992 .

A theoretical study of the electronic spectroscopy of the SiF3 radical

P. Knowles, F. Manby, R. Tuckett, 2001 .

The Molpro quantum chemistry package.

Guntram Rauhut, Daniel Kats, Frederick R Manby, 2020, The Journal of chemical physics.

On the convergence of the Møller-Plesset perturbation series

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1985 .

The calculation of higher-order energies in the many-body perturbation theory series

Kimihiko Hirao, Peter J. Knowles, Nicholas C. Handy, 1985 .

THEORETICAL DETERMINATION OF THE HEAT OF FORMATION OF METHYLENE

N. Doltsinis, P. Knowles, 1997 .

A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations

Hans-Joachim Werner, Peter J. Knowles, P. Knowles, 1990 .

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

Frederick R. Manby, Hans-Joachim Werner, Peter J. Knowles, 2003 .

Perturbation-adapted perturbation theory.

P. Knowles, 2021, The Journal of chemical physics.

Open-shell M∅ller—Plesset perturbation theory

Peter J. Knowles, Nicholas C. Handy, Roger D. Amos, 1991 .

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

Hans-Joachim Werner, Peter J. Knowles, P. Knowles, 1992 .

Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions

P. Knowles, H. Werner, P. Palmieri, 2000 .

Ab Initio Methods for Electron Correlation in Molecules

P. Knowles, M. Schütz, H. Werner, 2000 .

A determinant based full configuration interaction program

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1989 .

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

Alexander E Doran, S. Hirata, P. Knowles, 2017, The Journal of chemical physics.

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

Ali Alavi, George H. Booth, George H Booth, 2015, The Journal of chemical physics.

Quasi-variational coupled cluster theory.

Peter J Knowles, P. Knowles, James B Robinson, 2012, The Journal of chemical physics.

Approximate variational coupled cluster theory.

P. Knowles, James B Robinson, 2011, The Journal of chemical physics.

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

Bridgette Cooper, Peter J Knowles, P. Knowles, 2010, The Journal of chemical physics.

On the validity and applicability of the connected moments expansion

P. Knowles, 1987 .

Information entropy as a measure of the correlation energy associated with the cumulant

P. Knowles, Yu Wang, Jian Wang, 2021 .

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

Hans-Joachim Werner, Peter J Knowles, David A Kreplin, 2019, The Journal of chemical physics.

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

Hans-Joachim Werner, Peter J Knowles, David A Kreplin, 2020, The Journal of chemical physics.

Chapter 6. Molecular orbital theory

R. Johnston, P. Knowles, J. Murrell, 1990 .

Coupling electrons and vibrations in molecular quantum chemistry.

P. Knowles, F. Manby, C. Bungey, 2020, The Journal of chemical physics.

Parallel internally contracted multireference configuration interaction

Robert J. Harrison, Abigail J. Dobbyn, Peter J. Knowles, 1998, J. Comput. Chem..

Unlimited full configuration interaction calculations

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1989 .

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

Stuart C Althorpe, Jeremy O Richardson, Judith B. Rommel, 2016, The journal of physical chemistry letters.

Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers

Abigail J. Dobbyn, Peter J. Knowles, P. Knowles, 1999 .

Very large full configuration interaction calculations

Peter J. Knowles, P. Knowles, 1989 .

Studies using the CASSCF wavefunction

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1982 .

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

Peter J Knowles, P. Knowles, James B Robinson, 2012, The Journal of chemical physics.

Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory

P. Knowles, O. Gritsenko, Jian Wang, 2019, Physical Review A.

Nonuniqueness of algebraic first-order density-matrix functionals

P. Knowles, Jian Wang, 2015 .

Quantum Chemistry in Dataflow: Density-Fitting MP2.

Wayne Luk, Georgi Gaydadjiev, Stephen Girdlestone, 2017, Journal of chemical theory and computation.

Restricted Møller—Plesset theory for open-shell molecules

Peter J. Knowles, Nicholas C. Handy, Roger D. Amos, 1991 .

Projected unrestricted Mo/ller–Plesset second‐order energies

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1988 .

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

Peter J. Knowles, Joshua A. Black, P. Knowles, 2018 .

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

Peter J Knowles, Joshua A Black, P. Knowles, 2018, The Journal of chemical physics.

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

Peter J Knowles, P. Knowles, James B Robinson, 2013, The Journal of chemical physics.

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

P. Knowles, James B Robinson, 2012, Journal of chemical theory and computation.

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

Peter J Knowles, P. Knowles, James B Robinson, 2012, Physical chemistry chemical physics : PCCP.

Parallel programming interface for distributed data

Andrew J. May, Peter J. Knowles, Manhui Wang, 2009, Comput. Phys. Commun..

Theoretical photoabsorption spectra of Arn+ clusters

N. Doltsinis, P. Knowles, 2000 .

Theoretical photoabsorption spectrum of Ar3

N. Doltsinis, P. Knowles, 1999 .

Accurate diatomics-in-molecules calculations on Ar+n clusters

N. Doltsinis, P. Knowles, 1998 .

The metastable quartet state of He+4

P. Knowles, J. Murrell, 1995 .

The determination of point groups from imprecise molecular geometries

P. Knowles, 2021, Journal of Mathematical Chemistry.

Insertion and abstraction pathways in the reaction O(1D2) + H2-->OH+H.

P. Knowles, C. Vallance, M. Brouard, 2001, Physical review letters.

An accurate variational wave function for lithium hydride

H. Schaefer, N. Handy, P. Knowles, 1984 .

A linked electron pair functional.

P. Knowles, B. Cooper, 2010, The Journal of chemical physics.

Density matrix functional theory in average and relative coordinates

P. Knowles, F. Manby, A. W. Lloyd, 2001 .

Nicholas Charles Handy. 17 June 1941 — 2 October 2012

P. Knowles, D. Clary, D. Tozer, 2015, Biographical Memoirs of Fellows of the Royal Society.

The Poisson equation in density fitting for the Kohn-Sham Coulomb problem

Frederick R. Manby, Peter J. Knowles, P. Knowles, 2001 .

Polaritonic coupled-cluster theory

H. Appel, P. Knowles, Á. Rubio, 2019, Physical Review Research.

Nicholas A. Besley (1972–2021)

J. Hirst, P. Knowles, A. M. Teale, 2023, Molecular Physics.

Fast Hartree–Fock theory using local density fitting approximations

Frederick R. Manby, Peter J. Knowles, P. Knowles, 2004 .

Poisson equation in the Kohn-Sham Coulomb problem.

P. Knowles, F. Manby, F R Manby, 2001, Physical review letters.

Preparation and crystal structure of π-cyclopentadienyl-1,2-bis(diphenylphosphino)ethaneironmagnesium bromide tris(tetrahydrofuran), a transition–metal Grignard reagent

P. Knowles, A. Mitschler, B. Meunier, 1974 .

PREPARATION AND CRYSTAL STRUCTURE OF PI-CYCLOPENTADIENYL-1,2-BIS-(DIPHENYLPHOSPHINO)ETHANEIRONMAGNESIUM BROMIDE TRIS(TETRAHYDROFURAN), A TRANSITION-METAL GRIGNARD REAGENT

P. Knowles, B. Meunier, H. Felkin, 1974 .

On the adequacy of pairwise additive potentials for rare gas–halogen systems: The effect of anisotropy of interactions between atoms

P. Knowles, F. Naumkin, 1995 .

The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer

P. Knowles, H. Werner, H. Stoll, 2004 .

Biomolecular NMR spectroscopy: By J N S Evans. P 444. Oxford University Press, Oxford. 1995 ISBN

P. Knowles, 1996 .

Electron Localization in Solid‐State Structures of the Elements: the Diamond Structure

Andreas Savin, Hans Georg von Schnering, Ove Jepsen, 1992 .

Selective reduction of organic compounds with bis-(η-cyclopentadienyl)dihydridotungsten

Malcolm L. H. Green, P. Knowles, 1973 .

What Is the Price of Open-Source Software?

Peter Pulay, John M Herbert, Frederick R Manby, 2015, The journal of physical chemistry letters.