Wiley Computers in Chemistry Outstanding Postdoc Award

The Wiley Computers in Chemistry Outstanding Postdoc Award program is organized by ACS COMP Division, sponsored by Wiley and presented by the Int. Journal of Quantum Chemistry and the Journal of Computational Chemistry. These awards provide $1,000 each to up to two outstanding postdoctoral scholars to present their work in COMP symposia at the Fall 2024  ACS National Meeting. The Awards are designed to assist postdocs in gaining visibility within the COMP community and in their transition to subsequent employment. Award winners will receive a certificate and $1,000 prize.  Winners will share their work at the COMP Awards Symposium at the national meeting. 

Eligibility: Applications for Outstanding Postdoc Awards are invited from all current postdoctoral scholars who are members of ACS and the ACS Division of Computers in Chemistry. Candidates are welcomed from both academia and industry. Applicants must have already been awarded a PhD degree by the time of the application, and working in a temporary postdoctoral position. Candidates must have received their PhD no longer than 5 years prior to the application deadline. There is a limit of one Wiley award application per research lab (PI). Questions about eligibility should be sent to acs.comp.awards_AT_gmail.com prior to the deadline. Selection criteria will include the novelty and importance of the work to be presented, CV of the applicant, as well as the letter of support from the postdoctoral mentor.  Applicants must be a current member of the ACS COMP Division, see the Join COMP page.

To apply for an award for the ACS National Meeting on August 18-22, 2024, Denver CO, do the following: 

1) submit your abstract to the "Wiley Computers in Chemistry Outstanding Postdoc" symposium on the ACS MAPS system.  For this meeting, the award presentations will be held as poster presentations. Check the ACS MAPS deadline in case it is earlier than the COMP awards deadline. Abstracts cannot be submitted to ACS MAPS after the ACS deadline.

2) fill out the application form (CLICK HERE), which also explains how to submit a single pdf document containing: (1) a title, authors and extended abstract of the work (no more than 2 pages, can include graphics), (2) a complete CV (including your ACS member number and confirmation that you are a member of the ACS COMP division). Please ensure that your list of publications in your CV includes only peer-reviewed articles that have been accepted or published. If you wish to include manuscripts in preparation or under review, please create a separate section of your CV. Likewise, presentations and non-reviewed publications should be included in separate sections.  

3) Have your postdoc advisor upload a recommendation letter using the link from the application form. Make sure to tell your advisor that they can only submit a letter for one Wiley applicant. All materials, including recommendation letter, must be uploaded by the deadline. 

4) We will also allow applicants to upload an optional 1-2 minute video abstract in which they briefly introduce and explain their work, possibly showing graphics, videos or other things that will help the judges to see the quality of the presentation that you would give at the symposium. You can use software on your computer to record and save a webcam video. Popular software includes Photo Booth for Mac OS X and Camera for Windows 8+. If you have another OS, you may need to look up how to record videos using your webcam by referencing your device manual or searching online. If you have a mobile device, you can record videos with your phone's camera. Make sure to check your video after recording and ensure that your voice is clear and loud. Make sure it is no longer than 2 minutes! Distill your message and use the time wisely.

The deadline for completing both of these items is 11:59PM March 10, 2024, time zone AoE

For additional information, contact:

ACS COMP Division Awards Committee



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

Previous Wiley Computers in Chemistry Outstanding Postdoc Award Winners

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 Spring 2022 Winners 

Vinícius Cruzeiro, University of California; San Diego, Department of Chemistry and Biochemistry; Francesco Paesani, mentor

Towards an accurate description of the X-ray emission spectrum of liquid water. 

Umberto Raucci, Italian Institute of Technology; Todd Martinez, Stanford University, mentor

Cutting-edge Technologies in Computational Chemistry.

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