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Chemistry

D-Index
71
Citations
25254
World Ranking
5429
National Ranking
313

Overview

Paul L. A. Popelier is affiliated with the University of Manchester in the United Kingdom. Their research primarily focuses on Chemistry and Materials Science, with notable contributions in subfields such as Materials Chemistry, Atomic and Molecular Physics and Optics, Molecular Biology, Physical and Theoretical Chemistry, and Computational Theory and Mathematics.

The scientist's work covers a range of advanced topics, including Machine Learning in Materials Science, Computational Drug Discovery Methods, Crystallography and Molecular Interactions, Advanced Chemical Physics Studies, Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, and Mass Spectrometry Techniques and Applications.

Recent publications by the researcher include:

  • Non-covalent interactions from a Quantum Chemical Topology perspective, 2022, Journal of Molecular Modeling
  • DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field, 2021, Journal of Chemical Theory and Computation
  • Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions, 2020, Structural Chemistry
  • Creating Gaussian process regression models for molecular simulations using adaptive sampling, 2020, The Journal of Chemical Physics
  • Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water, 2022, Journal of Chemical Theory and Computation

Frequently publishing in the following venues, the scientist is represented in:

  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry A
  • ChemPhysChem
  • Molecules
  • Journal of Computational Chemistry

Collaborations are an integral part of their research, with frequent co-authors including Fabio Falcioni, Matthew J. Burn, Bienfait Kabuyaya Isamura, Matthew L. Brown, and Benjamin C. B. Symons.

Best Publications

  • CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY

    U. Koch;P. L. A. Popelier

  • Atoms in Molecules. An Introduction

    Paul L. A. Popelier

  • Atoms in molecules

    A. Hinchliffe;P. L. A. Popelier;F. M. Aicken;S. E. O'Brien

  • Characterization of a Dihydrogen Bond on the Basis of the Electron Density

    P. L. A. Popelier

  • Chemical bonding and molecular geometry

    Ronald J. Gillespie;Paul L.A. Popelier

  • Chemical Bonding and Molecular Geometry : From Lewis to Electron Densities

    Ronald J. Gillespie;Paul L. A. Popelier;Petr C. Ford

  • Potential energy surfaces fitted by artificial neural networks.

    Chris M. Handley;Paul L. A. Popelier

  • On the full topology of the Laplacian of the electron density

    P.L.A. Popelier

  • Theoretical Definition of a Functional Group and the Molecular Orbital Paradigm

    Richard Frederick William Bader;Paul Lode Albert Popelier;Todd Alan Keith

  • MORPHY, a program for an automated “atoms in molecules” analysis

    Paul L.A. Popelier

  • The electron pair

    Richard F. W. Bader;S. Johnson;T.-H. Tang;P. L. A. Popelier

  • THE EXISTENCE OF AN INTRAMOLECULAR C-H-O HYDROGEN-BOND IN CREATINE AND CARBAMOYL SARCOSINE

    P.L.A. Popelier;R.F.W. Bader

  • The QTAIM Perspective of Chemical Bonding

    Paul Lode Albert Popelier

  • Quantum molecular similarity. 1. BCP space

    P. L. A. Popelier

  • Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

    Patrick Bultinck;Michel Rafat;Robert Ponec;Bart Van Gheluwe

  • A ROBUST ALGORITHM TO LOCATE AUTOMATICALLY ALL TYPES OF CRITICAL-POINTS IN THE CHARGE-DENSITY AND ITS LAPLACIAN

    P.L.A. Popelier

  • Characterization of an agostic bond on the basis of the electron density

    P.L.A Popelier;G Logothetis

  • Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT).

    Peter Maxwell;Ángel Martín Pendás;Paul L. A. Popelier

  • Revitalizing the concept of bond order through delocalization measures in real space

    Carlos Outeiral;Carlos Outeiral;Mark A. Vincent;Ángel Martín Pendás;Paul L. A. Popelier

  • Convergence of the electrostatic interaction based on topological atoms

    Paul Lode Albert Popelier;L. Joubert;Daniil Kosov

  • Atom–atom partitioning of intramolecular and intermolecular Coulomb energy

    Paul Lode Albert Popelier;Daniil Kosov

Frequent Co-Authors

Kunal Roy
Kunal Roy Jadavpur University
Ibon Alkorta
Ibon Alkorta Spanish National Research Council
Ewan W. Blanch
Ewan W. Blanch RMIT University
Richard F. W. Bader
Richard F. W. Bader McMaster University
Ángel Martín Pendás
Ángel Martín Pendás University of Oviedo
Anthony J. Stone
Anthony J. Stone University of Cambridge
Ronald J. Gillespie
Ronald J. Gillespie McMaster University
Patrick Bultinck
Patrick Bultinck Ghent University
David J. Wales
David J. Wales University of Cambridge
Werner J. Blau
Werner J. Blau Trinity College Dublin

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