Recent COMP News


2019 Undergraduate Workshop - Orlando

posted Sep 13, 2018, 12:29 PM by Maria Nagan   [ updated Sep 14, 2018, 6:16 AM ]

If you have an undergraduate student you’re sending to the ACS in Orlando, please have them apply to the Computers in Chemistry Division (COMP) Undergraduate Workshop. 

The workshop will have an introduction to QM, and MD methods. We’ll also have a career panel. Students should submit their poster for the regular Tuesday evening COMP Poster Session and also plan on attending the Sunday afternoon workshop.

To apply please go to: https://tinyurl.com/ydhd7fph

Rolling deadline: October 12, 2018

COMP will pay registration for any student accepted to the program.

ACS COMP Election 2018 Results

posted Aug 19, 2018, 2:51 PM by Katrina L.

The final results of the COMP 2018 election are in! Thank you to everyone who participated in this year's election. 

2019 COMP Chair:                           Seonah Kim
2019-2021 COMP Treasurer:               Lewis Whitehead
2019-2021 COMP Councilor III:       Christine Aikens

Congratulations to our new and returning Computers in Chemistry officers! Also, huge thanks to those who have served the division this year. We look forward to your continued involvement!

Nominations and Elections Committee

Special Symposium in Honor of Jeffry D. Madura

posted Aug 13, 2018, 8:46 AM by Maria Nagan

Please see the files below for the special symposium honoring Jeffry Madura, an active COMP member. This symposium has been organized by the Fall 2018 Graduate Student Symposium Planning Committee.

2018 Election Information

posted Aug 6, 2018, 7:44 AM by Maria Nagan   [ updated Aug 9, 2018, 2:55 PM ]

The 2018 election will be for the 2020 Chair (2019 Chair-Elect), Treasurer and a Councilor.  The election will be conducted via Survey Monkey based on the official ACS COMP election email list of qualified voting members.  If you do not receive a ballot and expect to, please contact our secretary (contact details in the Current Officers Section).

If you do not get your ballot by the end of 8/13, please check spam/filtered folders, ensure you have not opted out of Survey Monkey, and that your ACS official email address is up to date, and correctly entered.

Bios for the Chair and Councilor candidates are available below via the pdf link below.

Spring 2018 Newsletter

posted Mar 24, 2018, 6:46 PM by Katrina L.

Highlights from the COMP division are available now in our ACS COMP Spring 2018 newsletter. Check it out!

New Orleans Executive Meeting Agenda

posted Mar 16, 2018, 2:07 PM by Maria Nagan

We have an open Executive Meeting at the National Meeting. Please join us if you would like to be more involved in COMP.

Maria Nagan
Chair 2018

COMP Mentor Lunch at ACS NoLA 2018

posted Mar 7, 2018, 9:57 AM by Katrina L.

Ask your burning questions about careers in COMP! This lunch is open to graduate students and postdocs and will offer the chance for attendees to chat with senior members of the COMP community with careers in academia and industry. Sign up for this mentor lunch at our Eventbrite page. Seats are limited, so sign up soon:   http://ow.ly/RZq430iOqEY

ACS COMP award winners for Spring 2018 meeting

posted Nov 27, 2017, 9:47 AM by Katrina L.

We received many excellent submissions and are thrilled to announce the winners of the ACS COMP awards for the Spring 2018 meeting in New Orleans!


The OpenEye Outstanding Junior Faculty Award in Computational Chemistry

  1. Heather Kulik, hjkulik@mit.edu, Massachusetts Institute of Technology, Chemical Engineering, Strategies and Software for Accelerating Inorganic Molecular Design

  2. Daniel Lambrecht, Lambrecht@pitt.edu, University of Pittsburgh, Department of Chemistry, Constructing Optimal Structure-Function Relations Directly from First Principles

  3. Eric May, eric.may@uconn.edu, University of Connecticut, Molecular and Cell Biology, Curvature Based Lipid Segregation and Stability Modulation in Bilayers Containing Cardiolipin and Monolysocardiolipin

  4. Adam Willard, awillard@mit.edu, Massachusetts Institute of Technology, Chemistry, Simulating Nanoscale Energy and Charge Transport in  Soft Molecular Semiconductors


The Wiley Computers in Chemistry Outstanding Postdoc Award

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

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


The Chemical Computing Group Excellence Award for Graduate Students

  1. Stephanie Hare, stephanie.hare@gmail.com, University of California Davis, Chemistry, A Pummerer-Like Rearrangement: Effects of Solvent on a Post-Transition State Bifurcation (Dean J. Tantillo, advisor)

  2. John Karnes, jkarnes@ucsc.edu, University of California, Santa Cruz, Chemistry and Biochemistry, Mixing oil and water: The thermodynamics and mechanism of water transferring into oil (Ilan Benjamin, advisor)

  3. Michiel Niesen,  mniesen@caltech.edu, California Institute of Technology, Chemistry & Chemical Engineering, Forces on nascent polypeptides during membrane insertion and translocation via the Sec translocon (Thomas F. Miller III, advisor)

  4. Alice Walker, alicewalker@my.unt.edu, University of North Texas, Chemistry, Unfolding pathways of hen egg white lysozyme in ethanol; insights from IMS-MS and molecular dynamics (G. Andres Cisneros, advisor)

  5. Tzuhsiung Yang, tyang29@wisc.edu, University of Wisconsin-Madison, Chemistry, Enabling and accelerating Hessian calculations with numerical nuclear second derivatives on computing grid (John F. Berry, advisor)



Attend the COMP oral and poster sessions to learn more about their exciting research. 

Congratulations all! 


ACS COMP Awards for NOLA

posted Aug 28, 2017, 3:58 AM by Carlos Simmerling   [ updated Aug 28, 2017, 4:02 AM ]

Dear ACS COMP Members:

On behalf of the Division of Computers in Chemistry (COMP) of the American Chemical Society, we invite nominations for the awards for the Spring 2018 National American Chemical Society Meeting (March 18-22 New Orleans, LA). 

Please note most of the awards have a October 2nd deadline.

To find out more information about all COMP awards please visit our website http://www.acscomp.org

CCG-sponsored award for grad students: http://www.acscomp.org/awards/chemical-computing-group-excellence-award

Wiley-sponsored award for postdocs: http://www.acscomp.org/awards/the-comp-acs-outstanding-postdoc-award

Openeye-sponsored outstanding junior faculty awardhttp://www.acscomp.org/awards/the-comp-acs-outstanding-junior-faculty-award

Nvidia-sponsored GPU computing awardhttp://www.acscomp.org/awards/nvidia-gpu-award

COMP also provides a select number of undergraduate poster awards at the meeting. No special application is needed other than the normal abstract submission to the ACS MAPS system.

Application materials for many of these awards are due October 2nd!

Please contact Carlos Simmerling if you have any questions.

Prof. Carlos Simmerling
Department of Chemistry
Stony Brook University
Stony Brook, NY 11794-3400
carlos.simmerling at stonybrook.edu

2017 COMP Election Results

posted Aug 21, 2017, 5:36 PM by Ed Sherer

The Computers in Chemistry Division would like to congratulate the members elected to the following positions. We thank all volunteers for running and look forward to working with you this year to find other areas of impact/outreach.

2018 Chair-Elect, 2019 Chair: Michelle Hall
Secretary: Katrina Lexa
Councilor: Chris Cramer
Alt-Councilor: Terry Stouch

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