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Chemistry

D-Index
64
Citations
35290
World Ranking
7900
National Ranking
453

Overview

Peter J. Knowles is affiliated with Cardiff University in the United Kingdom. Their research spans several interconnected fields within the physical sciences, with a primary focus on physics and astronomy as well as chemistry.

The main areas of study include:

  • Physics and Astronomy
  • Chemistry

Within these broad disciplines, Knowles has contributed extensively to specialized subfields such as:

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Statistical and Nonlinear Physics

Their work engages topics including:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Photochemistry and Electron Transfer Studies
  • Molecular Spectroscopy and Chirality
  • Advanced Thermodynamics and Statistical Mechanics
  • Catalytic Processes in Materials Science
  • Spectroscopy and Laser Applications

Peter J. Knowles has published frequently in key scientific venues, particularly:

  • The Journal of Chemical Physics
  • Faraday Discussions
  • Physical Review A / Physical Review, A
  • Organic & Biomolecular Chemistry
  • Journal of Computational Chemistry

Examples of recent publications include:

  • "MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules," 2020, The Journal of Chemical Physics
  • "Alkyl groups in organic molecules are NOT inductively electron-releasing," 2024, Organic & Biomolecular Chemistry
  • "Information entropy as a measure of the correlation energy associated with the cumulant," 2021, Physical Review A / Physical Review, A
  • "Polaritonic effects in the vibronic spectrum of molecules in an optical cavity," 2022, The Journal of Chemical Physics
  • "Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing," 2020, The Journal of Chemical Physics

Frequent collaborators of Knowles include:

  • Hans-Joachim Werner
  • Frederick R. Manby
  • Yu Wang
  • Jian Wang
  • Andreas Heßelmann

Best Publications

  • An efficient internally contracted multiconfiguration–reference configuration interaction method

    Hans‐Joachim Werner;Peter J. Knowles

  • Molpro: a general-purpose quantum chemistry program package

    Hans-Joachim Werner;Peter James Knowles;Gerald Knizia;Frederick R. Manby

  • A second order multiconfiguration SCF procedure with optimum convergence

    Hans‐Joachim Werner;Peter J. Knowles

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

    Peter J. Knowles;Hans-Joachim Werner

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

    Peter J. Knowles;Hans-Joachim Werner

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

    Peter J. Knowles;Claudia Hampel;Hans‐Joachim Werner

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

    Miles J.O. Deegan;Peter J. Knowles

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

    Andreas Berning;Marcus Schweizer;Hans-Joachim Werner;Peter J. Knowles

  • The Molpro quantum chemistry package.

    Hans-Joachim Werner;Peter J. Knowles;Frederick R. Manby;Joshua A. Black

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

    Hans-Joachim Werner;Frederick R. Manby;Peter James Knowles

  • A new determinant-based full configuration interaction method

    P.J. Knowles;N.C. Handy

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

    Peter J. Knowles;Claudia Hampel;Hans-Joachim Werner

  • Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

    Peter J. Knowles;Hans-Joachim Werner

  • On the convergence of the Møller-Plesset perturbation series

    N. C. Handy;P. J. Knowles;K. Somasundram

  • Fast Hartree-Fock theory using local density fitting approximations

    Robert Polly;Hans-Joachim Werner;Frederick R. Manby;Peter James Knowles

  • High-Accuracy ab Initio Rotation-Vibration Transitions for Water

    Oleg L. Polyansky;Attila G. Csaszar;Sergei V. Shirin;Nikolai F. Zobov

  • A determinant based full configuration interaction program

    Peter J. Knowles;Nicholas C. Handy

  • Restricted Møller—Plesset theory for open-shell molecules

    Peter J. Knowles;Jamie S. Andrews;Roger D. Amos;Nicholas C. Handy

  • Benchmark full configuration-interaction calculations on H2O, F- and F

    Charles W. Bauschlicher;Peter R. Taylor

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

    Hans-Joachim Werner;Peter J. Knowles

Frequent Co-Authors

Hans-Joachim Werner
Hans-Joachim Werner University of Stuttgart
Nicholas C. Handy
Nicholas C. Handy University of Cambridge
Pavel Rosmus
Pavel Rosmus Gustave Eiffel University
Nikos L. Doltsinis
Nikos L. Doltsinis University of Münster
Jonathan Tennyson
Jonathan Tennyson University College London
John N. Murrell
John N. Murrell University of Sussex
Harold Linnartz
Harold Linnartz Leiden University
Roger D. Amos
Roger D. Amos Australian National University
Stephen R. Leone
Stephen R. Leone University of California, Berkeley
Kirk A. Peterson
Kirk A. Peterson Washington State University

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