World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
45
Citations
13855
World Ranking
16243
National Ranking
4047

Overview

Yihan Shao is affiliated with the University of Oklahoma in the United States and specializes in fields related to Biochemistry, Genetics, and Molecular Biology. Their research spans several subfields including Molecular Biology, Atomic and Molecular Physics and Optics, Materials Chemistry, Organic Chemistry, and Spectroscopy.

Their work focuses on a variety of scientific topics, with significant contributions in:

  • Spectroscopy and Quantum Chemical Studies
  • Advanced Chemical Physics Studies
  • Protein Structure and Dynamics
  • Machine Learning in Materials Science
  • Photochemistry and Electron Transfer Studies
  • Neuroscience and Neuropharmacology Research
  • Computational Drug Discovery Methods

Yihan Shao has published numerous papers in notable scientific venues, including:

  • The Journal of Chemical Physics
  • Journal of Chemical Theory and Computation
  • Physical Chemistry Chemical Physics
  • arXiv (Cornell University)
  • The Cambridge Structural Database

Frequent collaborators with whom Shao has coauthored multiple publications include:

  • Richard Van (31 papers)
  • Jian Rong (20 papers)
  • Steven H. Liang (20 papers)
  • Zheng Pei (19 papers)
  • Xiaoliang Pan (17 papers)

Some of Shao's recent papers include:

  • "Turn-on chemiluminescence probes and dual-amplification of signal for detection of amyloid beta species in vivo," published in 2020 in Nature Communications
  • "Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions," published in 2021 in Journal of Chemical Theory and Computation
  • "Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies," published in 2021 in The Journal of Physical Chemistry Letters
  • "Sulfenylnitrene-mediated nitrogen-atom insertion for late-stage skeletal editing of N-heterocycles," published in 2025 in Science
  • "Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development," published in 2024 in ACS Omega

Best Publications

  • Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  • Advances in methods and algorithms in a modern quantum chemistry program package

    Yihan Shao;Laszlo Fusti Molnar;Yousung Jung;Jörg Kussmann

  • Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  • The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

    Yihan Shao;Martin Head-Gordon;Anna I. Krylov

  • Q-Chem 2.0: a high-performance ab initio electronic structure program package

    Jing Kong;Christopher A. White;Christopher A. White;Anna I. Krylov;Anna I. Krylov;David Sherrill;David Sherrill

  • General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.

    Yves A. Bernard;Yihan Shao;Anna I. Krylov

  • Accelerating Resolution-of-the-Identity Second-Order Moller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

    Leslie Ann Vogt;Roberto Olivares-Amaya;Sean Kermes;Yihan Shao

  • General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.

    Evgeny Epifanovsky;Dmitry Zuev;Xintian Feng;Kirill Khistyaev

  • Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

    Dmitry Zuev;Thomas-C. Jagau;Ksenia B. Bravaya;Evgeny Epifanovsky;Evgeny Epifanovsky

  • An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory: Application to Alanine Tetrapeptide Conformational Analysis

    Robert A. Distasio;Ryan P. Steele;Young Min Rhee;Yihan Shao

  • Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.

    Yihan Shao;Ye Mei;Dage Sundholm;Ville R. I. Kaila

  • Oxalate-curcumin-based probe for micro- and macroimaging of reactive oxygen species in Alzheimer's disease.

    Jian Yang;Jian Yang;Xueli Zhang;Xueli Zhang;Peng Yuan;Peng Yuan;Jing Yang;Jing Yang

  • Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.

    Ryan P. Steele;Robert A. DiStasio;Yihan Shao;Jing Kong

  • Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.

    Shervin Fatehi;Ethan Alguire;Yihan Shao;Joseph E. Subotnik

  • Turn-on chemiluminescence probes and dual-amplification of signal for detection of amyloid beta species in vivo.

    Jing Yang;Wei Yin;Richard Van;Keyi Yin

  • Improved Fermi operator expansion methods for fast electronic structure calculations

    WanZhen Liang;Chandra Saravanan;Yihan Shao;Roi Baer

  • Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library.

    Roberto Olivares-Amaya;Mark A. Watson;Richard G Edgar;Leslie Ann Vogt

  • Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.

    Marek Freindorf;Yihan Shao;Thomas R. Furlani;Jing Kong

  • Efficient evaluation of the Coulomb force in density-functional theory calculations

    Yihan Shao;Christopher A. White;Martin Head-Gordon

  • Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.

    Xiaoliang Pan;Junjie Yang;Richard Van;Evgeny Epifanovsky

  • An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals.

    Joseph E. Subotnik;Yihan Shao;WanZhen Liang;Martin Head-Gordon

  • Advanced Potential Energy Surfaces for Molecular Simulation

    Alex Albaugh;Henry A. Boateng;Richard T. Bradshaw;Omar N. Demerdash

  • A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

    Fenglai Liu;Zhengting Gan;Yihan Shao;Chao-Ping Hsu

Frequent Co-Authors

Martin Head-Gordon
Martin Head-Gordon University of California, Berkeley
Lee Josephson
Lee Josephson Harvard University
Bernard R. Brooks
Bernard R. Brooks National Institutes of Health
Anna I. Krylov
Anna I. Krylov University of Southern California
Yousung Jung
Yousung Jung Seoul National University
Alexis T. Bell
Alexis T. Bell University of California, Berkeley
Peter Gill
Peter Gill Oslo University Hospital
Teresa Head-Gordon
Teresa Head-Gordon University of California, Berkeley
Benjamin F. Cravatt
Benjamin F. Cravatt Scripps Research Institute
Alán Aspuru-Guzik
Alán Aspuru-Guzik University of Toronto

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