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H. Bernhard Schlegel

H. Bernhard Schlegel

D-Index & Metrics

Chemistry

D-Index
101
Citations
59015
World Ranking
1197
National Ranking
469

Overview

H. Bernhard Schlegel is affiliated with Wayne State University in the United States. Their research spans multiple fields, including chemistry, physics and astronomy, and materials science.

The scientist has contributed extensively to several subfields of study, primarily atomic and molecular physics and optics, materials chemistry, organic chemistry, molecular biology, and spectroscopy. Their work broadly engages with topics such as laser-matter interactions and applications, advanced chemical physics studies, crystallization and solubility studies, X-ray diffraction in crystallography, mass spectrometry techniques and applications, carbohydrate chemistry and synthesis, and free radicals and antioxidants.

Notable recent publications by Schlegel include:

  • Ascorbic acid: The chemistry underlying its antioxidant properties, 2020, Free Radical Biology and Medicine
  • Bond Dissociation Energy of Peroxides Revisited, 2020, The Journal of Physical Chemistry A
  • The Bond Dissociation Energy of the N-O Bond, 2021, The Journal of Physical Chemistry A
  • Diastereoselective sp3 C-O Bond Formation via Visible Light-Induced, Copper-Catalyzed Cross-Couplings of Glycosyl Bromides with Aliphatic Alcohols, 2020, ACS Catalysis
  • Calculations of pKa Values for a Series of Naturally Occurring Modified Nucleobases, 2022, The Journal of Physical Chemistry A

Frequent coauthors contributing to their projects include Richard N. Schaugaard, Hien M. Nguyen, Wen Li, Ramiro Barraza, and Alexander G. Sertage. Collaboration with these researchers appears consistently across multiple publications.

Schlegel's work is published predominantly in a set of specific scientific journals. These include:

  • The Journal of Physical Chemistry A
  • The Cambridge Structural Database
  • ACS Catalysis
  • The Journal of Chemical Physics
  • Journal of the American Chemical Society

Best Publications

  • Reaction Path Following in Mass-Weighted Internal Coordinates

    Carlos Gonzalez;H. Bernhard Schlegel

  • An improved algorithm for reaction path following

    Carlos Gonzalez;H. Bernhard Schlegel

  • Optimization of equilibrium geometries and transition structures

    H. Bernhard Schlegel

  • Using redundant internal coordinates to optimize equilibrium geometries and transition states

    Chunyang Peng;Philippe Y. Ayala;H. Bernhard Schlegel;Michael J. Frisch

  • Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States

    Chunyang Peng;H. Bernhard Schlegel

  • Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method.

    Unknown

  • Accurate reaction paths using a Hessian based predictor–corrector integrator

    Hrant P. Hratchian;H. Bernhard Schlegel

  • Improved algorithms for reaction path following: Higher‐order implicit algorithms

    Carlos Gonzalez;H. Bernhard Schlegel

  • A direct method for the location of the lowest energy point on a potential surface crossing

    Michael J. Bearpark;Michael A. Robb;H. Bernhard Schlegel

  • Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation

    H. Bernhard Schlegel

  • Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

    Thom Vreven;Keiji Morokuma;Ödön Farkas;Ödön Farkas;H. Bernhard Schlegel

  • Identification and treatment of internal rotation in normal mode vibrational analysis

    Philippe Y. Ayala;H. Bernhard Schlegel

  • On the physical origin of blue-shifted hydrogen bonds.

    Xiaosong Li;Lei Liu;H. Bernhard Schlegel

  • Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

    H. Bernhard Schlegel;John M. Millam;Srinivasan S. Iyengar;Gregory A. Voth

  • Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

    Srinivasan S. Iyengar;H. Bernhard Schlegel;John M. Millam;Gregory A. Voth

  • Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

    H. Bernhard Schlegel;Srinivasan S. Iyengar;Xiaosong Li;John M. Millam

  • Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set

    Mathew D. Halls;Julia Velkovski;H. Bernhard Schlegel

  • Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

    H. Bernhard Schlegel

  • Ascorbic acid: The chemistry underlying its antioxidant properties

    David Njus;Patrick M. Kelley;Yi-Jung Tu;H. Bernhard Schlegel

  • Ab initio Ehrenfest dynamics.

    Xiaosong Li;John C. Tully;H. Bernhard Schlegel;Michael J. Frisch

  • A combined method for determining reaction paths, minima, and transition state geometries

    Philippe Y. Ayala;H. Bernhard Schlegel

  • Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces

    Hrant P. Hratchian;H. Bernhard Schlegel

Frequent Co-Authors

Saul Wolfe
Saul Wolfe Simon Fraser University
Fernando Bernardi
Fernando Bernardi University of Bologna
Mary Jane Heeg
Mary Jane Heeg Wayne State University
Xiaosong Li
Xiaosong Li University of Washington
Robert D. Bach
Robert D. Bach University of Delaware
Michael J. Frisch
Michael J. Frisch Gaussian Inc.
William L. Hase
William L. Hase Texas Tech University
Charles H. Winter
Charles H. Winter Wayne State University
Michael A. Robb
Michael A. Robb Imperial College London
Gustavo E. Scuseria
Gustavo E. Scuseria Rice University

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