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Chemistry

D-Index
65
Citations
18229
World Ranking
7561
National Ranking
2213

Research.com Recognitions

  • 2000 - Fellow of American Physical Society (APS) Citation For the development of algorithms to locate and characterize conical intersections and the demonstration of the essential role these intersections play in non adiabatic phenomena
  • 1980 - Fellow of Alfred P. Sloan Foundation

Overview

David R. Yarkony is affiliated with Johns Hopkins University in the United States. Their research spans the field of Physics and Astronomy, with a strong focus on Atomic and Molecular Physics, and Optics. Their work intersects areas such as Spectroscopy, Catalysis, Physical and Theoretical Chemistry, and Materials Chemistry.

The main topics covered in their research include:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Quantum, superfluid, helium dynamics
  • Spectroscopy and Laser Applications
  • Catalysis and Oxidation Reactions
  • Machine Learning in Materials Science
  • Cold Atom Physics and Bose-Einstein Condensates

Yarkony has published extensively in several journals. Frequent venues for their publications are:

  • The Journal of Chemical Physics
  • The Journal of Physical Chemistry Letters
  • The Journal of Physical Chemistry A
  • Journal of Chemical Theory and Computation
  • Physical Chemistry Chemical Physics

Examples of recent papers include the following, displaying a focus on quantum chemistry methods, neural network representations, and nonadiabatic dynamics:

  • "The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry," 2020, The Journal of Chemical Physics
  • "High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics," 2021, Physical Chemistry Chemical Physics
  • "Accurate Neural Network Representation of the Ab Initio Determined Spin-Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections," 2020, The Journal of Physical Chemistry Letters
  • "Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,21A and 13A states of NH3 using neural networks," 2021, The Journal of Chemical Physics
  • "Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde," 2020, The Journal of Physical Chemistry A

Frequent co-authors collaborating in their research include:

  • Hua Guo
  • Yafu Guan
  • Changjian Xie
  • Yuchen Wang
  • Shanyu Han

Yarkony has been recognized with awards such as:

  • Fellow of American Physical Society (APS), 2000, for the development of algorithms to locate and characterize conical intersections and demonstrating the essential role these intersections play in nonadiabatic phenomena
  • Fellow of Alfred P. Sloan Foundation, 1980

Best Publications

  • Conical Intersections: Electronic Structure, Dynamics and Spectroscopy

    Wolfgang Domcke;David R Yarkony;Horst Köppel

  • Diabolical conical intersections

    David R. Yarkony

  • Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

    Wolfgang Domcke;David R Yarkony

  • Conical Intersections: Diabolical and Often Misunderstood

    David R. Yarkony

  • Conical Intersections: The New Conventional Wisdom

    David R. Yarkony

  • Conical Intersections: Theory, Computation and Experiment

    Wolfgang Domcke;David R Yarkony;Horst Köppel

  • Nonadiabatic quantum chemistry--past, present, and future.

    David R. Yarkony

  • Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism.

    Hans Lischka;Michal Dallos;Péter G. Szalay;David R. Yarkony

  • Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene.

    Michal Dallos;Hans Lischka;Ron Shepard;David R. Yarkony

  • Nonadiabatic Interactions Between Potential Energy Surfaces: Theory and Applications

    Byron H. Lengsfield;David R. Yarkony

  • Current Issues in Nonadiabatic Chemistry

    David R. Yarkony

  • Nuclear dynamics near conical intersections in the adiabatic representation: I. The effects of local topography on interstate transitions

    David R. Yarkony

  • On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I

    Byron H. Lengsfield;Paul Saxe;David R. Yarkony

  • Energies and Derivative Couplings in the Vicinity of a Conical Intersection Using Degenerate Perturbation Theory and Analytic Gradient Techniques. 1

    David R. Yarkony

  • On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure

    M. Riad Manaa;David R. Yarkony

  • Use of the state-averaged MCSCF procedure: application to radiative transitions in magnesium oxide

    Randall N. Diffenderfer;David R. Yarkony

  • Interaction potential between two rigid HF molecules

    David R. Yarkony;Stephen V. O'Neil;Henry F. Schaefer;Craig P. Baskin

  • Accurate nonadiabatic dynamics.

    Hua Guo;David R. Yarkony

  • Nonadiabatic Tunneling in Photodissociation of Phenol

    Changjian Xie;Changjian Xie;Jianyi Ma;Xiaolei Zhu;David R. Yarkony

  • Comments on exciton phonon coupling: Temperature dependence

    David Yarkony;Robert Silbey

  • On the adiabatic to diabatic states transformation near intersections of conical intersections

    David R. Yarkony

Frequent Co-Authors

Hua Guo
Hua Guo University of New Mexico
Henry F. Schaefer
Henry F. Schaefer University of Georgia
Daiqian Xie
Daiqian Xie Nanjing University
Paul J. Dagdigian
Paul J. Dagdigian Johns Hopkins University
Horst Köppel
Horst Köppel Heidelberg University
Wolfgang Domcke
Wolfgang Domcke Technical University of Munich
Hans Lischka
Hans Lischka Texas Tech University
Péter G. Szalay
Péter G. Szalay Eötvös Loránd University
Mark S. Gordon
Mark S. Gordon Iowa State University

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