News

09/2023 

• The Martinez group retreat took place in Sept. 11-14 in Santa Cruz, California. Thanks to our great organization committee: Jan, Nancy, Jonathan, and Colton!  

• Congrats Harry for entering the Stanford Chemistry Ph.D. program and he is now officially a graduate student in the group. Welcome Harry!  

08/2023 

• The Martínez Group participated in ACS Fall 2023 and presented our recent work:
  • Division of Computers in Chemistry [COMP]:
    • Colton Hicks: Commoditizing distributed quantum chemistry at scale: BigChem and ChemCloud
    • Cody Aldaz: Reaction template Studio: A computer program for efficient chemical reaction manipulation and analysis
    • Martin Stoehr: Supercharging semi-empirical Quantum Chemistry with Machine Learning
    • Vinicius Cruzeiro: 1b₁ splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation
    • Pablo Unzueta: Accelerating the ab initio multiple spawning method with machine learning
    • Amiel Paz: Recovering dynamic correlation for SA-CASSCF with diabatic shifts: The diabatize-shift-diagonalize method
    • Bhaskar Rana: Simulating the excited-state dynamics of polaritons with ab initio multiple spawning
    • Rui Xu: Automatic first principles reaction discovery from ab initio molecular dynamics to chemical kinetics prediction for methane pyrolysis
  • Division of Physical Chemistry [PHYS]:
    • Diptarka Hait: Nonradiative relaxation mechanisms for electronic excited states of radical ions
  • Division of Polymer Chemistry [POLY]:
    • Todd Martínez: Static and dynamic aspects in mechanochemistry
• Dr. Lixin Lu and Dr. Melisa Alkan join the group as postdoctoral scholars. Welcome Lixin and Melisa! 
• We have a new collaboration paper published in Nature Materials, Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes. Congrats to our group alumni David Sanchez and Umberto Raucci!

07/2023 

• 
  Our recent article in Chemical Science, First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis, has been featured in the journal front cover. Congrats to Rui, Jan, Alex, and Keiran! 
• Dip has won the ACS PHYS 2023 Young Investigator Awards. Congratulations to Dip! 
• Dr. Johan Nordstrand joins the group as a postdoctoral scholar. Welcome Johan! 

06/2023 

• We have a new paper published in Chemical Science, First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis. Congrats to Rui, Jan, Alex, and Keiran!
• We have a new paper published in JCP, Geometric phase in coupled cluster theory. Congrats to David and Eirik! 

05/2023 

• 05/25: The Martinez group had a farewell party for Elisa and Alessio, and celebrated the time they spent with the group. Looking forward and all the best to their new chapter in North Carolina!  

• 05/20: Spring splash!!! Pablo, Henry, Alex, Laura, and Jan participated in Stanford Splash again. They enjoyed teaching high school students chemistry using the group developed InteraChem – An interactive molecular dynamics (IMD) software to explore virtual reactivity! 

• We have a new paper published in Nature Communication, Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time. Congrats to our group Alumni David Sanchez! 
• We have a new paper published in JCTC, Single-point extrapolation to the complete basis set limit through deep learning. Congrats to Soren, Pablo, and Keiran! 
• The Martínez Group participated in the 2023 West Coast Theoretical Chemistry (WCTC) Meeting at UC Davis. Vinicius gave a contributed talk, and other group members presented their posters. 

03/2023 

• A new review article is published in JACS, A nitrogen out-of-plane (NOOP) mechanism for imine-based light-driven molecular motors. Congrats to our group alumni Lihong! 
• 03/24: Today, the group celebrated Todd's Birthday with fun activities. Happy Birthday Todd! Also thanks Pablo, Dip, Martin, and Amiel for organizing the party.  

• 03/13: Grace passed her thesis defense today! Title: "Quantum Chemistry and Quantum Simulation at Scale: Leveraging Modern Computing Paradigms and Hardware." Congratulations, Dr. Johnson! Best of luck in your in your next chapter!

02/2023

• We have another new journal article published in JPC, SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods. Congrats to our group alumni Christoph! 
• We have a new review article published in ARPC, Interactive quantum chemistry enabled by machine learning, graphical processing units, and cloud computing. Congrats to Umberto, Hayley, Stefan, and Colton! 
• 02/08: The group had the farewell party to celebrate Roman and Eirik's time here. Best wishes to them for their future endeavors! 
• Garrett Kukier joins the group as a graduate student. Welcome Garrett! 
• Dr. Amiel Paz joins the group as a postdoctoral scholar. Welcome Amiel! 

01/2023

• We have a new article published in JCP, TeraChem protocal buffers (TCPB): Accelerating QM and QM/MM simulations with a client-server model. Congrats to Vinicius, Henry, Elisa, and Ed! 

 12/2022 

• 12/15: Happy Holidays! The Martínez Group had the annual holiday potluck, and farewelled Jacki, David, Brandon, and Andreas. 
• 12/03: The Martínez Group members participated in Stanford Splash, an outreach program for grades 8-12 students to explore Stanford research and education. Pablo, Henry, Jan, and Laura showcased our IMD (Interactive Molecular Dynamics) software - InteraChem to explore real chemistry in virtual reality. 

  11/2022

• 11/10: The Martínez Group had a Noktoberfest (a November version of Oktoberfest) today. Thanks to Martin, Pablo, David, and Roman for organizing this event! 

• 11/08: Today, Hayley successfully defended her thesis titled "Towards Accessible Quantum Chemistry and Automated Photochemical Design via Machine Learning and Nonadiabatic Dynamics Simulation." Congratulations, Dr. Weir! Wish you all the best in your future endeavors!

10/2022

• 10/27: The Martínez Group had our Halloween Party today, following the last one in 2019! Thanks Elisa, Alex, and Dean for organizing the party, and thanks everyone for the participation with fantastic costumes! 

• 10/25: The group celebrated the last day of Antonia as a visiting student. She will return to Germany and finish her Ph.D. study. Wish you all the best, Antonia! 
• We have a new article published in JACS, Enhanced sampling aided design of molecular photoswitches. Congrats to our group alumni Umberto and David! 
• Grace just published her new article in JCTC, Multinode multi-GPU two-Electron Integrals: Code generation using the regent language. Congrats to Grace! 

08/2022

• Welcome Laura who joins the group as a graduate student! 
• Welcome Antonia who joins the group as a visiting student! 

07/2022

• The American Conference on Theoretical Chemistry (ACTC) 2022 took place in July 25-28 in Palisades Tahoe, California. It is the 50th anniversary of ACTC. As the local host, the Martínez Group held a successful conference and everyone had a great time in Tahoe! 
• We have a new article published in JACS, Steric and electronic origins of fluorescence in GFP and GFP-like proteins. Congrats to our group alumni Chey and Nanna! 
• Prof. Zikri Altun and Prof. Charles Diesendruck join the group as visiting scholars. Welcome Zikri and Charles!  
• Dr. Diptarka Hait, Dr. Martin Stoehr, and Dr. Pablo Unzueta join the group as postdoctoral scholars. Welcome Dip, Martin, and Pablo!
• Welcome Andreas who joins the group as a visiting student!

06/2022

• We have a new article published in Nature Chemistry, A multi-stage single photochrome system for controlled photoswitching responses. Congrats to our group alumni David, Umberto, and Jan! 
• We have a new article published in JCTC, InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics. Congrats to Henry, Dean, and Alessio, along with our group alumni Stefan, Jason, and Ed!  
• Welcome Harry who joins the group as a visiting student! 

05/2022 

• The Martínez Group retreat took place in May 22-25 in Shasta Lake, California. Thanks to our great organization committee: Alex, Ethan, and Dean!  
• We have a new article published in JCP, Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry. Congrats to Hayley and our group alumni Umberto!