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Chemistry

D-Index
44
Citations
6848
World Ranking
16889
National Ranking
742

Overview

Daniel Borgis is affiliated with the École Normale Supérieure in France and conducts research primarily in the fields of Physics and Astronomy as well as Engineering. Their work spans a range of subfields, notably Atomic and Molecular Physics, and Optics; Biomedical Engineering; Molecular Biology; Physical and Theoretical Chemistry; and Materials Chemistry.

The scientist's research extensively covers topics including Spectroscopy and Quantum Chemical Studies, Phase Equilibria and Thermodynamics, Advanced Chemical Physics Studies, Protein Structure and Dynamics, Photochemistry and Electron Transfer Studies, Electrostatics and Colloid Interactions, and Pickering emulsions and particle stabilization.

Some of the recent papers authored or co-authored by Daniel Borgis are:

  • Simple Parameter-Free Bridge Functionals for Molecular Density Functional Theory. Application to Hydrophobic Solvation, 2020, The Journal of Physical Chemistry B
  • Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional, 2021, The Journal of Chemical Physics
  • Dielectric response of confined water films from a classical density functional theory perspective, 2023, Chemical Science
  • Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation, 2020, The Journal of Chemical Physics
  • Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory, 2020, Journal of Chemical Theory and Computation

Daniel Borgis frequently collaborates with several researchers, including:

  • Luc Belloni
  • Guillaume Jeanmairet
  • Sohvi Luukkonen
  • Maximilien Levesque
  • Mohamed Mohamed

The scientist publishes regularly in several venues, with multiple contributions in arXiv (Cornell University), The Journal of Chemical Physics, Journal of Chemical Theory and Computation, The Journal of Physical Chemistry B, and Chemical Science.

Best Publications

  • Molecular‐dynamics simulation for a model nonadiabatic proton transfer reaction in solution

    Daniel Borgis;James T. Hynes

  • Transport and spectroscopy of the hydrated proton: A molecular dynamics study

    Rodolphe Vuilleumier;Daniel Borgis

  • A DYNAMICAL THEORY OF NONADIABATIC PROTON AND HYDROGEN ATOM TRANSFER REACTION RATES IN SOLUTION

    Daniel C. Borgis;Sangyoub Lee;James T. Hynes

  • Dynamical theory of proton tunneling transfer rates in solution: general formulation

    Daniel Borgis;James T. Hynes

  • Curve Crossing Formulation for Proton Transfer Reactions in Solution

    Daniel Borgis;James T. Hynes

  • Proton transfer in hydrogen-bonded acid-base complexes in polar solvents

    Arnulf Staib;Daniel Borgis;James T. Hynes

  • Molecular dynamics simulation of an excess charge in water using mobile Gaussian orbitals

    Arnulf Staib;Daniel Borgis

  • An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water

    Rodolphe Vuilleumier;Daniel Borgis

  • An adiabatic dynamical simulation study of the Zundel polarization of strongly H‐bonded complexes in solution

    D. Borgis;G. Tarjus;H. Azzouz

  • A quantum molecular‐dynamics study of proton‐transfer reactions along asymmetrical H bonds in solution

    H. Azzouz;D. Borgis

  • Analytical investigations of an electron–water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations

    László Turi;Daniel Borgis

  • Quantum Dynamics of an Excess Proton in Water Using an Extended Empirical Valence-Bond Hamiltonian

    Rodolphe Vuilleumier;Daniel Borgis

  • Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations

    M.-P. Gaigeot;R. Vuilleumier;M. Sprik;D. Borgis

  • Reaction pathways in the photodetachment of an electron from aqueous chloride: A quantum molecular dynamics study

    Arnulf Staib;Daniel Borgis

  • Extracting effective normal modes from equilibrium dynamics at finite temperature.

    M. Martinez;M.-P. Gaigeot;D. Borgis;R. Vuilleumier

  • Solvent-induced proton transfer in strongly hydrogen-bonded complexes: an adiabatic dynamical simulation study

    D. Borgis;G. Tarjus;H. Azzouz

  • Molecular density functional theory of solvation: from polar solvents to water.

    Shuangliang Zhao;Rosa Ramirez;Rodolphe Vuilleumier;Daniel Borgis

  • Density Functional Theory of Solvation and Its Relation to Implicit Solvent Models

    Rosa Ramirez;Daniel Borgis

  • Molecular Density Functional Theory of Water

    Guillaume Jeanmairet;Maximilien Levesque;Maximilien Levesque;Rodolphe Vuilleumier;Daniel Borgis

  • Density functional theory applied to proton-transfer systems. A numerical test

    Claude Mijoule;Zdzislaw Latajka;Daniel Borgis

Frequent Co-Authors

Rodolphe Vuilleumier
Rodolphe Vuilleumier École Normale Supérieure
Benjamin Rotenberg
Benjamin Rotenberg Sorbonne University
Mathieu Salanne
Mathieu Salanne Sorbonne University
Marie-Pierre Gaigeot
Marie-Pierre Gaigeot University of Évry Val d'Essonne
James T. Hynes
James T. Hynes University of Colorado Boulder
Anne Boutin
Anne Boutin École Normale Supérieure
Hyung Joon Kim
Hyung Joon Kim Kyungpook National University
Peter J. Rossky
Peter J. Rossky Rice University
Bernard Silvi
Bernard Silvi Sorbonne University

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