Leaderboards/Advanced Physical and Chemical Molecular Interactions

Advanced Physical and Chemical Molecular Interactions

Last updated July 7, 2026

Rising Stars

New and hot

Rising Stars Researchers

1
Max Rossmannek
IBM Research - Zurich
2
Xiang Li
Shenzhen University
3
Yong Su Baek
Korea International Cooperation Agency
4
Sehr Naseem‐Khan
University of North Texas
5
Daniel Gibney
University of Minnesota System
6
Carlo Bravin
University of Padua
7
Vikram Khanna
University of California, Santa Barbara
8
Rahul Kumar Jinger
Indian Institute of Science Education and Research Pune
9
Marwan Al‐Raeei
University of Aleppo
10
Vojtěch Košťál
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

Rising Stars Papers

1
The smart future for sustainable development: Artificial intelligence solutions for sustainable urbanization
Sustainable Development|2024
152 cit.
2
Artificial intelligence for climate resilience: advancing sustainable goals in SDGs 11 and 13 and its relationship to pandemics
Discover Sustainability|2024
46 cit.
3
Exploring the dual relationship between fintech and financial inclusion in developing countries and their impact on economic growth: Supplement or substitute?
PLoS ONE|2024
22 cit.
4
When AI goes wrong: Fatal errors in oncological research reviewing assistance Open AI based
Oral Oncology Reports|2024
15 cit.
5
Trends in the applications of terahertz radiation in oral oncology treatments
Oral Oncology Reports|2024
15 cit.
6
Artificial intelligence in action: Improving breast disease management through surgical robotics and remote monitoring
Medicina Clínica Práctica|2024
12 cit.
7
Integrating artificial intelligence into thermodynamics: A new paradigm for sustainable future
AIP Advances|2025
12 cit.
8
Shaping the future of cancer treatment: The commitment of medical physicists
AIP Advances|2024
11 cit.
9
Financial development, research in finance, and economic growth
Cogent Economics & Finance|2025
11 cit.
10
Electric Polarization from a Many-Body Neural Network Ansatz
Physical Review Letters|2024
8 cit.

Emerging Leaders

Gaining momentum

Emerging Leaders Researchers

1
Jennifer Jackson
University of Warwick
2
Qinxue Chen
Beijing Museum of Natural History
3
S.S.A. Gillani
Government College University, Lahore
4
Aaron M. Johnson
Carnegie Mellon University
5
Vaclav Cvicek
Google (United States)
6
Jes Frellsen
IT University of Copenhagen
7
Kenta Hongo
Japan Advanced Institute of Science and Technology
8
Emmanuel Giner
Centre National de la Recherche Scientifique
9
Walter R. Smith
Texas Orthopedic Hospital
10
Adrian Diaz
Binghamton University

Emerging Leaders 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
Hybrid iLQR Model Predictive Control for Contact Implicit Stabilization on Legged Robots
IEEE Transactions on Robotics|2023
42 cit.
4
Making Transformers Solve Compositional Tasks
Proceedings of the 60th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers)|2022
34 cit.
5
Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: A comprehensive computational approach
Journal of Physics and Chemistry of Solids|2022
30 cit.
6
First principles computation of insulator–semiconductor–metal transition and its impact on structural, elastic, mechanical, anisotropic and optical properties of CsSrF<sub>3</sub> under systematic static isotropic pressure
Molecular Simulation|2023
26 cit.
7
Accurate theoretical evaluation of strain energy of all-carboatomic ring (cyclo[2n]carbon), boron nitride ring, and cyclic polyacetylene
Chinese Physics B|2022
25 cit.
8
EB-NeRD a large-scale dataset for news recommendation
Unknown Journal|2024
22 cit.
9
First principles computation of novel hydrogen-doped CsSrO<sub>3</sub> with excellent optoelectronic properties as a potential photocatalyst for water splitting
Physica Scripta|2024
21 cit.
10
Conflict-Based Model Predictive Control for Scalable Multi-Robot Motion Planning
Unknown Journal|2024
21 cit.

Current Senior Leaders

Established & currently active

Current Senior Leaders Researchers

1
Michael J. Frisch
Carnegie Mellon University
2
Michele Parrinello
Università della Svizzera italiana
3
M. C. Payne
University of Cambridge
4
William A. Goddard
California Institute of Technology
5
Evert Jan Baerends
Vrije Universiteit Amsterdam
6
Judith A. Harrison
United States Naval Academy
7
O. Gunnarsson
Max Planck Society
8
Glenn H. Fredrickson
University of California, Santa Barbara
9
Feiwu Chen
University of Science and Technology Beijing
10
J. Rubio
Universitat de Barcelona

Current Senior Leaders Papers

1
Multiwfn: A multifunctional wavefunction analyzer
Journal of Computational Chemistry|2011
43k cit.
2
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
The Journal of Physical Chemistry|1994
23.1k cit.
3
Polymorphic transitions in single crystals: A new molecular dynamics method
Journal of Applied Physics|1981
20.2k cit.
4
Canonical sampling through velocity rescaling
The Journal of Chemical Physics|2007
18.4k cit.
5
First principles methods using CASTEP
Zeitschrift für Kristallographie - Crystalline Materials|2005
14.4k cit.
6
First-principles simulation: ideas, illustrations and the CASTEP code
Journal of Physics Condensed Matter|2002
11.8k cit.
7
Unified Approach for Molecular Dynamics and Density-Functional Theory
Physical Review Letters|1985
10.7k cit.
8
Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients
Reviews of Modern Physics|1992
9.6k cit.
9
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
The Journal of Chemical Physics|1984
8.5k cit.
10
DREIDING: a generic force field for molecular simulations
The Journal of Physical Chemistry|1990
6.5k cit.

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