Lab News

June 2025: Chelsie Giang (undergraduate student in biochemistry) joined the group. Welcome, Chelsie!

June 2025: David Roberts' first-author paper "Probing 'hydridic hydrogen bonds' using energy decomposition analysis based on absolutely localized molecular orbitals" is accepted for publication in Phys. Chem. Chem. Phys.. Congratulations!!

June 2025: Yuezhi's collaborative paper "Toward an Understanding of Linear Scaling Relations through Energy Decomposition Analysis" with the Shao group at OU was published in JACS Au.

June 2025: Kristine passed her qualifying exam. Congratulations, Kristine!!

May 2025: Nilay passed her qualifying exam and became the first PhD candidate from the group. Congratulations, Nilay!!

May 2025: Yuezhi's proposal was selected for funding by the New Investigator Grant of CSUBIOTECH.

April 2025: Blaise was accepted into the MS in Computer Science Program at the University of Virginia. Congratulations, Blaise! 

April 2025: Wyatt presented a wonderful MS thesis proposal talk in CHEM 791.

April 2025: Yoon was accepted into the 2025 Summer Biomedical Research Program at the Brody School of Medicine, East Carolina University. Congratulations, Yoon!

March 2025: Nilay presented her work on ruthenium-based water oxidation catalysts at the ACS 2025 Spring Meeting in San Diego

March 2025: Mateo was admitted by the REU Program at U Pitt Chemistry. He will be visiting Pittsburgh this summer. Congratulations, Mateo!

February 2025: Vayle was accepted into the Computational Sciences Research Institute (CSRI) Summer Internship Program at the Sandia National Lab. Congratulations, Vayle!

February 2025: Mateo, Nilay, and Vayle presented their research work at SDSU Student Symposium (S3) 2025!

February 2025: Luna and Yuezhi's collaborative paper with the Shao group at OU, "On the entanglement of chromophore and solvent orbitals", is published in J. Chem. Phys. as a featured article. Congratulations, Luna!

February 2025: Yuezhi's collaborative paper "Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C–H Bond in Solvation Environments" with the Boxer lab at Stanford is published in J. Am. Chem. Soc.

December 2024: Eugene Kwon (1st-year JDP student) joined the group as a joint student with the Jazzar lab. Welcome, Eugene!

October 2024: Yuezhi presented the group's research at the SDSU Physics Colloquium. He also gave a guest lecture for the E-FARMs Program.

October 2024: Yuezhi's co-authored manuscript “Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors” with the Boxer lab (Stanford) is published in J. Phys. Chem. Lett.

October 2024: Yuezhi presented a Department of Chemistry seminar at University of Pittsburgh.

October 2024: Yuezhi presented the group's research at the 7th SoCal TheoChem Meeting at UCSD.

October 2024: Yuezhi's co-authored manuscript "DFT and TD-DFT studies to elucidate the configurational isomers of ferric aerobactin, ferric petrobactin, and their ferric photoproducts" with the Cooksy group at SDSU is published in Biometals.

September 2024: Jae Yoon Lee (undergraduate student in biochemistry) joined the group. Welcome, Yoon!

August 2024: Kristen and Yuezhi attended the ACS Fall meeting in Denver and presented their research.

August 2024: Nilay passed her 2nd-year JDP exam. Congratulations!!

June 2024: Kristen won the WCC Eli Lilly Fall 2024 Travel Award to support her travel to the ACS 2024 Fall meeting. Congratulations, Kristen!! It is so well deserved!

June 2024: Yuezhi's manuscript "Sulfonate Group Improves the Solubility and Electrocatalytic Performance of Ru-based bda- and pda-type Water Oxidation Catalysts under Neutral Conditions" with two former Grotjahn students (Jake Kerkhof and Colton Breyer) was accepted for publication in Eur. J. Inorg. Chem. We dedicate this paper to two late professors in the department: Douglas B. Grotjahn and Diane K. Smith.

June 2024: Mateo Contreras has been admitted to the MARC (Maximizing Access to Research Careers) Program at SDSU. He also received the ACS Undergraduate Award in Physical Chemistry. Big congratulations, Mateo!

May 2024: Gabriel (Gabe) Deleon (undergraduate student in biochemistry) joined the group. Welcome, Gabe!

May 2024: The Mao and Cooksy labs had a joint celebration of new graduates David Roberts (Mao lab) and Molly Hedin (Cooksy lab). Congratulations, David and Molly!!

April 2024: Yuezhi's co-authored manuscript "Environmentally Driven Symmetry-Breaking Quenches Dual Fluorescence in Proflavine" (work led by the Tim Zuehlsdorff group at Oregon State University) is published in J. Phys. Chem. Lett. 

April 2024: David will start his next journey in the Master of Biomedical Engineering Program at Cornell University this Fall. Congragulations, David!

April 2024: Gabriela accepted a PhD offer for the Tetrad Graduate Program at UCSF. She was also selected to be a recipient of the prestigious Fulbright scholarship which will support her research abroad in South Korea. Congratulations, Gabby!

March 2024: Yuezhi presented seminars at UCSD, CSU Long Beach, and CSU Fullerton

March 2024: David presented a poster about his research on hydridic hydrogen bonds in the SDSU Student Symposium (S3) 2024!

February 2024: Wyatt was selected by the e-FARMs program. Congratulations!

January 2024: Kristen Wang Romero (postdoc research associate) and Mateo Contreras (undergrad student in chemistry) joined the group. Welcome, Kristen and Mateo!

January 2024: Yuezhi and Luna attended the 2024 CSUBIOTECH Symposium in Santa Clara. Luna presented a poster on her undergrad work with Prof. Uduak George.

January 2024: Gabriela Contreras was honored as the CSU-LSAMP PROUD scholar for the year 2023 and was covered by SDSU CoS news. Congratulations, Gabby!

December 2023: Yuezhi's co-authored paper "Training machine learning potentials for reactive systems: A Colab tutorial on basic models" (an effort led by Yihan Shao's group at OU) is published in J. Comput. Chem.

November 2023: Wyatt Mathers (MS student in chemistry) and Nilay Kanova (JDP student in chemistry; joint with the Gustafson lab) joined the group. Welcome, Wyatt and Nilay!

November 2023: Yuezhi attended the 2023 Scialog Negative Emission Sciences (NES) meeting as a Scialog Fellow.

November 2023: Yuezhi's collaborative paper on free energy profile decomposition analysis in QM/MM simulations of enzyme reactions with Yihan Shao's group at OU and others were accepted for publication in J. Chem. Theory Comput.

October 2023: Blaise Duncan (undergraduate student in computer science) joined the lab. Welcome Blaise!

October 2023: Vayle, Luna, and David attended the SoCal Theochem meeting at UCLA; Vayle presented her work as a summer intern at the Sandia Lab

September 2023: Vayle Vera Cruz joined the lab as a post-baccalaureate researcher (joint with the Gu lab). Welcome back to SDSU, Vayle!

August 2023: Luna Huynh (COMP Sci. JDP student) and David Roberts (undergraduate student in chemical physics) joined the lab. Welcome Luna and David!

August 2023: Yuezhi attended the ACS Fall meeting in San Francisco and gave a talk titled "Uncovering the many faces of C-H vibrational frequency shifts" in the COMP Division

July 2023: Yuezhi's co-first-authored paper on machine learning electronic spectra from his postdoc work at Stanford was published in J. Phys. Chem. Lett.

April 2023: Shiqi accepted an offer for the chemistry PhD program at John Hopkins University. Congratulations, Shiqi!!

February 2023: Yuezhi gave a tutorial lecture on ALMO-EDA in CECAM Virtual Winter School on computational chemistry (link)

January 2023: Yuezhi's two collaborative papers on force decomposition analysis (with the Head-Gordon group at Berkeley) and machine-learned implicit solvent models (with Yihan Shao's group at OU) were accepted for publication in J. Phys. Chem. A and RSC Advances, respectively.

January 2023: Vedika Nalawade (COMP Sci MS student) and Gabriela Contreras (biochemistry undergraduate student) joined the lab. Welcome, Vedika and Gabby!

December 2022: Yuezhi received the SDSU Seed Grant for 2023

November 2022: Yuezhi's collaborative paper with Peter Eastman et al. on the SPICE dataset was accepted in Sci. Data

November 2022: Sejal Waghray (COMP Sci MS student) joined the lab. Welcome to the lab, Sejal!

October 2022: Yuezhi attended the SoCal TheoChem Symposium and presented a poster

October 2022: Yuezhi presented a Q-Chem webinar on projection-based QM embedding methods in Q-Chem (link)

September 2022: Yuezhi gave a talk on Theoretical modeling of electron transfer processes and condensed-phase electronic spectra in the CSRC colloquium (link)

September 2022: Our lab space (CSL-508) is ready for student use!

September 2022: Shiqi He (who just received her B.Sc. from Beijing University of Chemical Technology) joined the lab as a volunteer research assistant. Welcome, Shiqi!

August 2022: Yuezhi officially started at SDSU