Leaderboards/Advanced Chemical Physics Studies

Advanced Chemical Physics Studies

Last updated July 15, 2026

Rising Stars

Fresh ink, massive impact

Researchers

1
S. Bahhar
Chouaib Doukkali University
2
Antoine Marie
Centre National de la Recherche Scientifique
3
Sachini P. Kadaoluwa Pathirannahalage
École Normale Supérieure de Lyon
4
Shane J. Goettl
University of Hawaiʻi at Mānoa
5
Jiří Janoš
University of Chemistry and Technology, Prague
6
Mercede Azizbaig Mohajer
ETH Zurich
7
Johan E. Runeson
ETH Zurich
8
Kaixuan Gu
Fuzhou University
9
Lars Rummel
Justus-Liebig-Universität Gießen
10
Xuezhi Bian
Princeton University

Papers

1
DFT-based first-principles calculations of new NaXH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si92.svg" display="inline" id="d1e792"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> (X = Ti, Cu) hydride compounds for hydrogen storage applications
Computational Materials Science|2024
109 cit.
2
Computational assessment of MgXH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si72.svg" display="inline" id="d1e901"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> (X = Al, Sc and Zr) hydrides materials for hydrogen storage applications
International Journal of Hydrogen Energy|2024
102 cit.
3
X<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si187.svg" display="inline" id="d1e1771"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>CoH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si188.svg" display="inline" id="d1e1779"><mml:msub><mml:mrow/><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:math> (X = Ca, Sr) for hydrogen storage: First-principles computations
International Journal of Hydrogen Energy|2024
68 cit.
4
Reference Energies for Valence Ionizations and Satellite Transitions
Journal of Chemical Theory and Computation|2024
29 cit.
5
Publication in Physical Chemistry Chemical Physics (2024) [23 citations, W4390843445]
Physical Chemistry Chemical Physics|2024
23 cit.
6
Publication in Physical review. B./Physical review. B (2024) [15 citations, W4399597714]
Physical review. B./Physical review. B|2024
15 cit.
7
Publication in The Journal of Chemical Physics (2024) [15 citations, W4403217012]
The Journal of Chemical Physics|2024
15 cit.
8
Publication in The Journal of Chemical Physics (2025) [11 citations, W4404629178]
The Journal of Chemical Physics|2025
11 cit.
9
Publication in The Journal of Chemical Physics (2024) [11 citations, W4405658320]
The Journal of Chemical Physics|2024
11 cit.
10
Publication in Angewandte Chemie International Edition (2024) [9 citations, W4400370846]
Angewandte Chemie International Edition|2024
9 cit.

Emerging Leaders

Drafting the new consensus

Researchers

1
Qinxue Chen
Beijing Museum of Natural History
2
Philip Shushkov
Indiana University Bloomington
3
Hamidreza Emamian
Islamic Azad University, Tehran
4
Róbert Izsák
Riverlane (United Kingdom)
5
Jan‐Michael Mewes
Heidelberg University
6
Yannick J. Franzke
Karlsruhe Institute of Technology
7
Jason M. Yu
Centre Hospitalier Universitaire Sainte-Justine
8
Jeremy O. Richardson
ETH Zurich
9
Nidia Gabaldon Limas
New Mexico State University
10
Giovanni Bistoni
University of Perugia

Papers

1
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
Journal of Computational Chemistry|2022
3.5k cit.
2
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory
The Journal of Physical Chemistry A|2023
449 cit.
3
A mapping approach to surface hopping
The Journal of Chemical Physics|2023
90 cit.
4
A local hybrid exchange functional approximation from first principles
The Journal of Chemical Physics|2022
51 cit.
5
How Quantum is the Resonance Behavior in Vibrational Polariton Chemistry?
The Journal of Physical Chemistry Letters|2023
48 cit.
6
Either Accurate Singlet–Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters
Journal of Chemical Theory and Computation|2022
47 cit.
7
Quasi-Relativistic Calculation of EPR <i>g</i> Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
Journal of Chemical Theory and Computation|2022
42 cit.
8
Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications
arXiv (Cornell University)|2022
41 cit.
9
Impact of the current density on paramagnetic NMR properties
The Journal of Chemical Physics|2022
40 cit.
10
Explaining the Efficiency of Photosynthesis: Quantum Uncertainty or Classical Vibrations?
The Journal of Physical Chemistry Letters|2022
38 cit.

Current Senior Leaders

Wrote the book, still writing it

Researchers

1
Matthias Ernzerhof
Université du Québec à Montréal
2
Donald G. Truhlar
University of Minnesota System
3
Daniel P. Joubert
University of the Witwatersrand
4
Hannes Jónsson
University of Iceland
5
Feiwu Chen
University of Science and Technology Beijing
6
Vincenzo Barone
National Interuniversity Consortium of Materials Science and Technology
7
Rodney J. Bartlett
University of Florida
8
Martin Head‐Gordon
Lawrence Berkeley National Laboratory
9
Henry F. Schaefer
Centre for Quantum Computation and Communication Technology
10
Gustavo E. Scuseria
Rice University

Papers

1
Generalized Gradient Approximation Made Simple
Physical Review Letters|1996
211.5k cit.
2
From ultrasoft pseudopotentials to the projector augmented-wave method
Physical review. B, Condensed matter|1999
83.6k cit.
3
Multiwfn: A multifunctional wavefunction analyzer
Journal of Computational Chemistry|2011
43k cit.
4
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Theoretical Chemistry Accounts|2007
30k cit.
5
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
The Journal of Chemical Physics|2000
21.2k cit.
6
Hybrid functionals based on a screened Coulomb potential
The Journal of Chemical Physics|2003
19.2k cit.
7
Toward reliable density functional methods without adjustable parameters: The PBE0 model
The Journal of Chemical Physics|1999
18.9k cit.
8
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
The Journal of Physical Chemistry B|2009
17.4k cit.
9
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Physical Review Letters|1997
14.4k cit.
10
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
The Journal of Physical Chemistry B|2004
12.7k cit.

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