News

2024

  • October 15: We welcome new graduate students Eden Brenneman, Hao Zhan, and Sharon Ho!
  • August 19: New undergraduate researchers Jenna Draude, Tygerlilly Loebach, Will Colglazier, Bella Tandy, and Rachel Sun officially join the group.

    Jenna’s research project focuses on our collaboration with the Michaudel group on conjugated molecule spectroscopy.

    Tygerlilly’s work is mainly on efficiently generating robust coordinate systems for arbitrary molecular geometries (useful in spectroscopy and mechanochemistry reaction trajectory calculations).

    Will’s work focuses on the high-throughput search for molecular cages.

    Bella’s main focus is on using coarse-grained protein representations for spectroscopy calculations and sequence design.

    Rachel is working on an honors thesis focusing on the simulation of biological ion channels.

    Welcome to each of them!
  • June 10: Welcome to Eden Brenneman as a incoming summer graduate student. Eden’s summer project will focus on our collaboration with the Zwier group on cryptand spectroscopy, supported through the Sandia LDRD program.
  • March 26: Congratulations to Hayden Moran for passing his preliminary exam and becoming a Ph.D. candidate.
  • February 27: Congratulations to Dr. Cheng-Han Li for defending his thesis! He is the first Ph.D. from the group!
    View of Cheng-Han discussing his work on quantum chemistry and generative models.
  • Photo of Cheng-Han celebrating with champagne.

2023

  • December 15: We thank the NSF for supporting our CAREER Grant! The official proposal title is CAREER: Development of Adaptive and Efficient Computational Inverse Design Methods for Organic Functional Materials. This will support fundamental methods development, applications to electronic materials, and our educational objectives with students of all levels.
  • October 30: Our collaboration with the Pentzer and Lutkenhaus groups on the effects of spacing groups in radical polymers has been published in Chemistry of Materials. Congratulations to Cheng-Han and everyone in the Pentzer and Lutkenhaus groups. More exciting developments are coming on this front.
  • October 24: Congratulations to Cheng-Han for starting his internship at Los Alamos!
  • October 1: Day one of our LDRD Project with Timothy Zwier at Sandia National Lab.
  • October 3: Daniel is named a Montague-Center for Teaching Excellence Scholar!
  • September 12: Cheng-Han’s paper on using reinforcement learning in the molecular design of singlet fission and triplet-triplet annihilation candidates has been accepted for publication in Chemical Science! Congratulations!
  • August 25: Congratulations to Cheng-Han for being named one of the finalists for the Graduate Award in Theoretical Physical Chemistry sponsored by the ACS Physical Chemistry Theory Subdivision, The Journal of Physical Chemistry, and the Journal of Chemical Physics. He will give a 15-minute talk at the virtual symposium with all of the finalists on September 29.
  • August 8: We are happy to join the Phase II expansion of the NSF Center for the Mechanical Control of Chemistry. The center is led by James Batteas and includes members from 11 institutions.
  • July 20: Tzu-Hsuan’s paper has been selected as a hot article!
  • June 6: Tzu-Hsuan’s paper on intrinsically disordered proteins (in collaboration with the Mittal group) has been published in Molecular Systems Design and Engineering. Great work!
  • May 10: Cheng-Han has been awarded the Jack H. Lunsford ’57 Endowed Fellowship in Chemistry from the chemistry department! Congratulations!
  • May 5: Congratulations to Daniel Doria for passing his preliminary exam and becoming a Ph.D. candidate.
  • April 17: Congratulations to Hayden Moran on winning an NDSEG Fellowship!
  • April 12: Our funding from the Welch Foundation has been renewed for 2023-2026!
  • March 27: A collaborative paper with the Lutkenhaus group on the effects of electrolytes on radical-based redox-active polymers is out in Nature Materials! Congratulations to Ting and Ratul in the Lutkenhaus group and Cheng-Han from our group! The NSF-DMREF collaborative grant supported this work.
  • March 24: Tzu-Hsuan’s preprint on representations and machine learning models for intrinsically disordered proteins has been posted! This has been (and continues to be!) a fun collaboration with the Mittal group.
  • March 23: Congratulations to Cheng-Han for the acceptance of his paper on graph-based neural networks for reorganization energy predictions in J. Phys. Chem. A! Thank you to the Welch Foundation and the National Science Foundation for supporting this research.
  • March 16: Welcome to postdoc Dr. Vijay Sundar.
  • February 9: Daniel is named a Cottrell Scholar! Thank you to the Research Corporation for Science Advancement for this honor! Looking forward to meeting the other scholars at the annual meeting.
  • January 26: Our collaborative paper with Nick Shuber and Simon North on the Ground State Dissociation Pathways of CH2NO2 is now available online.
  • January 19: Welcome to our new undergraduate researchers, Alex Mejias and Fernando Ramirez.

2022

  • November 4: Congratulations to Tzu-Hsuan Chao for passing his preliminary exam and becoming a Ph.D. candidate.
  • November 2: Cheng-Han’s paper on low-potential radicals has been selected as an Editor’s Choice article in the Editor’s Choice Collection titled Beyond Li: Alternative battery chemistries.
  • October 28: Congratulations to Tzu-Hsuan for winning the 2022 NATEA-Dallas Scholarship!
  • October 15: Welcome to new graduate students Jon McTague and Hayden Moran! Jon is our first joint student with the Sheldon Group.
  • October 15: Some photos from our booth at the Chemistry Open House.
  • September 17: Our second collaborative paper with the Fang Group has been published in Materials Chemistry Frontiers. This one is on charge-transfer effects in doping molecules. Congratulations, Shi!
  • August 24: Welcome to undergraduates Sam Rosal and David Chi.
  • June 23: Our Mini-symposium at ISMS (co-organized with Kelvin Lee) was a success! Thank you to our invited speakers, Thomas Markland, Andrés Montoya-Castillo, Heather Kulik, Andrew White, and Steven Shipman. Jez also gave her first talk at this mini-symposium.
  • May 31: Welcome to REU student Avi Bedi. He joins us from Butler University.
    May 16: Our collaboration with the Fang (TAMU Chemistry) and Gu (University of Southern Mississippi) groups on ladder polymer aggregation has been accepted in J. Mater. Chem. C. Congratulations to our former postdoc, Shi Li!
  • April 15: Congratulations to Shi Li on his new position at Argonne National Laboratory! We had a farewell party for Shi that included playing some games.

2021

  • December 13: The group’s first paper, a collaboration with Nicolas Sawaya (Intel) and Francesco Paesani (UC-San Diego) on quantum computing algorithms for vibrational spectroscopy, has been published in Phys. Rev. A.
  • November 2: Congratulations to our Summer REU Student David for winning an honorable mention award at the Purdue University College of Engineering Virtual Graduate Showcase!
  • October 27: Congratulations to Brianna for winning the Outstanding Presentation in Computational Photochemistry at the Gulf Coast Undergraduate Research Symposium at Rice!
  • October 15: We welcome 1st-year graduate students Emily Chappie, Daniel Doria, Katie Felde, and Tzu-Hsuan Chao officially to the group.
  • October 7: Brianna is the winner of the Sophomore Gathright Scholar Award in the College of Science. Congratulations, Brianna!
  • August 13: Congratulations to Tyler for graduating with his Bachelor’s Degree in Chemistry! He is the first graduate of the group.
  • July 30: Congratulations to Brianna for being named a semifinalist for the Dean’s Excellence/Gathright Scholar Award.
  • July 15: Daniel Doria joins the group for a summer rotation as an incoming graduate student.
  • June 21: Incoming graduate student Katie Felde joins the group for a summer rotation.
  • June 7: Welcome to undergraduate Daniel Hernandez!
  • June 3: Welcome undergraduate Tyler Paxton to the group.
  • June 1: We welcome David González Narváez as an REU student (Chemistry Program) into our group! He is visiting us from Universidad de Puerto Rico!
  • June 1: Start of the Cybermanufacturing REU. We are co-advising Jia Qing Li (with Prof. Amir Asadi) on utilizing machine learning techniques to analyze images of manufactured materials.
  • May 26: The Department of Materials Science and Engineering Online REU program kicks off! We are happy to co-advise (with Prof. Emily Pentzer) Olivia McNally from the University of Arizona and Britanny DeNicholas from California Polytechnic State University. Their projects focus on simulating and predicting liquids that can be used in next-generation energy storage materials.
  • May 17: We would like to thank the Texas A&M Institute of Data Science (TAMIDS) for naming Daniel as a Texas A&M Institute of Data Science Career Initiation Fellow. Funding from this award will be used in our inverse molecular design work and for preparing interactive computational materials science workshops. We are looking forward to furthering our collaborations with the center!
  • May 11: Jezrielle is named a Department of Energy Computational Science Graduate Fellow (DOE CSGF)! Well-deserving of this amazing honor!
  • April 15: Congratulations to Cheng-Han Li for passing his preliminary examination! He becomes our first official Ph.D. candidate.
  • March 24: Congratulations to Brianna Bishop for winning a Goldwater Scholarship!
  • January 28: Congratulations to Brianna Bishop for being one of Texas A&M’s nominees for the Goldwater Scholarship.

2020

  • November 24: Emily Chappie officially joins the group as a remote visiting scholar. She is an undergraduate with our collaborators in the Kidwell Group at William & Mary and started doing purely computational work during the pandemic.
  • October 15: Jezrielle Annis, Nicolas Havenner, and Abigail Moody join the group as graduate students. The order that all three officially joined is lost to the sands of time, but we are so happy to have them all in the group full-time.
  • September 13: Our group’s first preprint, a collaboration with Nicolas Sawaya (Intel) and Francesco Paesani (UCSD) on the computational costs of quantum algorithms for vibrational spectroscopy problems is posted to the arXiv. A fun collaboration with more to come!
  • August 19: Curran Watson joins the group as an undergraduate.
  • July 27: Nicolas Havenner joins the group for a rotation as an incoming summer graduate student.
  • July 9: Jezrielle Annis joins the group for a rotation as an incoming summer graduate student.
  • July 6: Abigail Moody joins the group for a rotation as an incoming summer graduate student.
  • June 17: Brianna Bishop joins the group as our first undergraduate student. Welcome, Brianna!
  • June 15: Shi Li joins the group as our first postdoc! He comes to us from the Risko Group at the University of Kentucky.
Shi’s first day!
  • April 13 We want to thank the Welch Foundation for supporting our research for the next three years! This project focuses on theoretical tools for modeling the formation and spectroscopy of aerosols.

2019

Chemistry Building at Texas A&M
  • July 1: First unofficial day in the office at TAMU Chemistry