ACS COMP Outstanding Postdoc Award

The Fall 2026 Winners 

Jaehyeok Jin: Columbia University, USA, advisor: David Reichman

Fluctuating hydrodynamic simulations of interacting molecules via mesoscopic coarse-graining

Paul Robinson: Harvard University, USA; advisor: Joonho Lee

Decoding non-bonded interactions within and between solids with quantum chemistry

The Spring 2026 Winners 

Yunrui Qiu: University of Maryland, College Park, USA; advisor: Pratyush Tiwary

Latent Thermodynamic Flows: Unified Representation Learning and Generative Modeling of Temperature-Dependent Behaviors from Limited Data

Runzhong Wang: MIT, USA; advisor: Connor Coley

Neural Spectral Prediction for Structure Elucidation with Tandem Mass Spectrometry

The Fall 2025 Winners 

Jiachen Li: Yale University, USA; advisor: Tianyu Zhu

Particle–particle random phase approximation for accurate description of excited states of point defects

Harender Singh Dhattarwal: Rutgers University, USA; advisor: Richard Remsing

Leveraging electronic paddle-wheel mechanism for designing multivalent solid-state electrolytes

The Spring 2025 Winners 

Isuru R. Ariyarathna: Los Alamos National Laboratory, USA; advisor: Mark Zammit; How to design hyperreactive superalkalis: lessons learned from wavefunction theory and density functional theory

Saswata Dasgupta: Department of Chemistry, University of California, San Diego, USA; advisor: Francesco Paesani; Elevating the Accuracy of Density Functional Theory for Condensed Phase Simulations through Machine Learning and Many-Body Techniques 

The Fall 2024 Winners 

Zehua Chen: University of Wisconsin Madison (advisor Yang Yang): Accurate Hydrogen Transfer Rates from Constrained Nuclear-Electronic Orbital Theory

Dipti Jasrasaria: Columbia University (advisor Timothy C. Berkelbach): Vibrational dynamical mean-field theory: Simulating strongly anharmonic lattice dynamics beyond perturbation theory

Previous Wiley Computers in Chemistry Outstanding Postdoc Award Winners

The Spring 2024 Winners 

Eric Beyerle, University of Maryland, Department of Chemistry and Biochemistry; Pratyush Tiwary, mentor; Machine-learned reaction coordinates for hydrophobic ligand dissociation

Rui Xu; Stanford University, Department of Chemistry and the PULSE Institute; Todd Martinez, mentor; Bridging the Gap between First Principles Reaction Discovery and Continuum Modeling

The Fall 2023 Winners 

Ernest Awoonor-Williams, Novartis Institutes for BioMedical Research; Andrei Golosov, mentor; Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

Antonina Nazarova; University of Southern California; Department of Quantitative and Computational Biology;  Vsevolod Katritch, mentor; Revolutionizing Computer-Aided Drug Design Through Giga-Scale Chemical Space Screening: Next-Generation V-SYNTHES

The Spring 2023 Winners 

Ilona Unarta; University of Wisconsin-Madison, Department of Chemistry; Xuhui Huang, mentor; Quasi Markov State Models Explains the Role of Bacterial RNA Polymerase Loading Gate and Trigger Loop Dynamics in Antibiotics Inhibition

Hong-Zhou Ye; Columbia University, Department of Chemistry; Timothy C. Berkelbach, mentor; Quantum Chemistry Gold Standard for Quantitative Surface Chemistry

The Fall 2022 Winners 

Xiangyang Chen; University of California Los Angeles, Department of Chemistry and Biochemistry; Kendall Houk, Mentor; Computational Exploration of Bifunctional Template-Assisted C-H Activation of Quinoline

Fabijan Pavosevic; Flatiron Institute,Center for Computational Quantum Physics; Angel Rubio, mentor; Polaritonic coupled cluster methods for classical and quantum computers 

The Fall 2021 Winners 

Lorenzo Casalino, University of California San Diego, Department of Chemistry and Biochemistry; Rommie Amaro, mentor

Multiscale modeling and simulations of the SARS-CoV-2 spike protein

Bryan Fales, Stanford University, Department of Chemistry; Todd Martinez, mentor

First Principles Configuration Interaction Simulation Approaches for Exploring Photochemistry

The Spring 2021 Winners 

Joonho Lee

Columbia University, Department of Chemistry; David R. Reichman, mentor

Auxiliary-Field Quantum Monte Carlo for Describing Electrons and Nuclei on an Equal Footing: Application to the Holstein and Hubbard-Holstein Models

Yinan Shu

University of Minnesota, Department of Chemistry; Donald G. Truhlar, mentor

Diabatization by Machine Intelligence

The Fall 2020 Winners (Virtual Meeting)

Srirupa Chakraborty, Los Alamos National Laboratory, Theoretical Biology and Biophysics (T-6) Center for Nonlinear Studies (Gnana S. Gnanakaran, advisor), Harnessing high-throughput modeling and graph theory towards the topological characterization of densely glycosylated proteins

Xuecheng Shao, Rutgers University, Department of Chemistry (Michele Pavanello, advisor), Orbital-Free Density Functional Theory

The Spring 2020 Winners (Philadelphia, PA)

Jun Zhang, Pacific Northwest National Laboratory, Basic & Applied Molecular Foundations,(Vassiliki Alexandra Glezakou, advisor), ABCluster: Enables Agile and Efficient Global Optimization of Chemical Clusters 

Christopher Stein, Lawrence Berkeley National Laboratory, Chemical Sciences Division, (Martin Head-Gordon, advisor), Development of grand-canonical cluster models for electrocatalysis 

The Fall 2019 Winners (San Diego, CA)

Yu-ming Huang, University of California San Diego, Department of Chemistry and Biochemistry (J. Andrew McCammon, advisor), Brownian dynamic study of an enzyme metabolon in the TCA cycle: Substrate kinetics and channeling  

Elvira Sayfutyarova, Yale University Department of Chemistry (Sharon Hammes-Schiffer, advisor), Photochemistry of conjugated systems with “black-box” multireference methods

The Spring 2019 Winners (Orlando, Florida)

Juan Vicente Alegre Requena, (Robert S. Paton, advisor) Colorado State University, Department of Chemistry, Computational studies on bipyridine synthesis by contractive C–C coupling via P(V) intermediates

Matthew Welborn, (Thomas F. Miller III, advisor), California Institute of Technology, Division of Chemistry and Chemical Engineering, Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis

The Fall 2018 Winners (Boston, MA)

Ka Un Lao (Robert A. DiStasio Jr., advisor) ; Cornell University; Chemistry and Chemical Biology ; “Multipole Polarizabilities and Dispersion Coefficients for Gas- and Condensed-Phase Molecules and Nanostructures”

Josh Vermaas (Michael Crowley, advisor); National Renewable Energy Laboratory; Biosciences Center; “Determining Differential Lignin Solvation and Structural Changes within Industrial Solvents”

The Spring 2018 Winners (New Orleans, LA)

Farnaz Alipour Shakib (Pengfei (Frank) Huo, advisor), University of Rochester, Chemistry. Nuclear Quantum Effects successfully incorporated into Nonadiabatic Molecular Dynamics Simulations via Ring Polymer Surface Hopping

Feizhi Ding (Thomas F. Miller III, advisor), California Institute of Technology, Division of Chemistry and Chemical Engineering. Embedded Mean-Field Theory for High-Efficiency Electronic Structure

The Fall 2017 Winners (Washington, DC)

Yunfang Yang (Kendall N. Houk, advisor), University of Californica, Los Angeles, CA. Computational exploration of Pd(II)-catalyzed C-H activation and functionalization

Sandra Varinia Bernales (Laura Gagliardi, advisor), University of Minnesota, Minneapolis, MN. Towards multiconfiguration quantum embedding methods for solids state

The Spring 2017 Winners (San Francisco, CA)

Varnavas Mouchlis (Advisor: Edward A. Dennis) Univ of California, San Diego. Phospholipases A2 a pharmaceutical target to diminish inflammation

Makenzie Provorse (Advisor: Christine Isborn), University of California, Merced. Electronic transitions in the condensed phase: Real-time and linear-response time-dependent density functional theory

The Fall 2016 Winners (Philadelphia, PA)

Emilie Guidez (Advisor: Mark Gordon) Iowa State University. Odd order dispersion interactions in water

Justin Lemkul (Advisor: Alex MacKerell), University of Maryland. Polarizable Force Field for DNA and RNA Based on the Classical Drude Oscillator Model