News

05/2025 

• We have a new collaboration review article published on Annual Review of Physical Chemistry, Ultrafast Events in Electrocyclic Ring-Opening Reactions. Congratulations to our group alumnus Rui!

• We have a new article published on JPC Letters, Lowering the Scaling of Self-Consistent Field Methods by Combining Tensor Hypercontraction and a Density Difference Ansatz. Congrats to our group member Andreas!

02/2025 

• Dean passed his PhD defense today! Title: "The Dark Side of Photochemistry". Congratulations, Dr. Lahana! We wish you best of luck in your next chapters!

  
• 02/20: The group eventually gathered at Shoreline at Mountain View for kite flying after last rainy Thursday. We also celebrated Todd's birthday in advance. Many thanks to our ValenKites committee (Laura and Garrett), the birthday-card artist (Ruiyan), and major event organizer (Lixin) and help from the whole group!

• We have a new collaboration article published on Science, Conformational ensembles reveal the origins of serine protease catalysis. Congrats to our group member Nancy, and group alumni Elisa and Vinícius! Check the Stanford Report article New findings on the power of enzymes could reshape biochemistry for more information.
• We have a new article published on JPCB, Initial Conditions for Excited-State Dynamics in Solvated Systems: A Case Study. Congrats to Ethan and our alumnus Chey!
• 02/13: The group enjoyed board games, hot chocolate, and snacks - featuring some festive delicacies made by Cindi - as a celebration of Valentine's Day and also as a goodbye party for the postdoc Pablo - wish you all the best! Many thanks to our ValenBoardGames committee (Laura and Garrett).

01/2025 

• Welcome Sergio who joins the group as a visiting student from Universidad Autónoma de Madrid in Spain!

12/2024 

• 12/18: The Martínez group had a warm holiday potluck with delicious food, lovely gifts and exciting games. Thanks organizers Nancy and Jan! Wish everyone a cozy and joyful holiday season!!!

  
• Dr. David Juergens joins the group as a postdoctoral scholar. Welcome David! 

11/2024 

• We have a new collaboration article published on Nat Commun, Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory. Congrats to our group member Jonathan!

• We have a new collaboration article published on JACS, Fluorination Affects the Force Sensitivity and Nonequilibrium Dynamics of the Mechanochemical Unzipping of Ladderanes. Congrats to our group alumnus Søren!

• We have a new article published on JCP, Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications. Congrats to our group alumni Henry and Grace, and current members Dip, Jonathan, and Harry!

10/2024 

• We have a new article published on JPCA, Attosecond Probing of Coherent Vibrational Dynamics in CBr₄. Congrats to Dip!

09/2024 

• The Martínez group held a farewell party for Melisa. Wish you all the best in your next chapters!

• Our group visited California Academy of Sciences for the gaming NightLife event. We had great fun seeing all those colorful creatures and enjoyed classic arcade games! Thanks organizers Nancy and Jan.

  
• Dr. Andreas Erbs Hillers-Bendtsen joins the group as a postdoctoral scholar. Welcome Andreas! 

08/2024 

• The group had a farewell BBQ for Alex and Soren to celebrate their graduation and next moves. Wish them all the best!

  
• Alex passed his PhD defense today! Title: "Advancing Automated Reaction Discovery through Novel Acceleration Techniques for ab initio Molecular Dynamics". Congratulations, Dr. Chang! We wish you best of luck in your next chapters! 

• The Martínez group took part in the Emerging Frontiers in Computational Chemistry and Materials: A Symposium in Celebration of Emily Carter's Achievements from Aug 2 to 4 at the Asilomar Events Center, CA, in honor of Emily Carter's renowned collegiality and passion for the community.

  

06/2024 

• The Martínez group held a farewell party for Rui, Bhaskar and Henry. Wish them all the best on their future endeavors!
• Welcome Julianna who joins the group as a visiting student!
• The American Conference on Theoretical Chemistry 2024 took place June 17-20 in Chapel Hill, North Carolina. The Martínez group had great fun presenting our research and discussing with others. It was great to reunite with our group alumni Elisa and Alessio. Congrats to Garrett on winning the "Theoretical Chemistry Accounts Poster Award"!

• As this year's commencement speaker for Stanford's Department of Chemistry, Todd congratulated the Class of 2024 and encouraged them on their journey toward groundbreaking scientific discoveries.

• We have a new article published in JCP, Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning. This is in response to the prediction challenge of cyclobutanone photochemistry. Let's see what will come out from experiments! Congrats to the cyclobutanone team (Dip, Dean, Jonathan, Amiel, Pablo, Bhaskar, Lixin, and Henry) and our collaborators Eirik and Henrik!
• We have a new article published in JACS, Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins. Congrats to Elisa, Alice and Nancy!
• We have a new collaboration article published in PCCP, Photo-induced structural dynamics of o-nitrophenol by ultrafast electron diffraction. Congrats to group alumni Monica!

05/2024 

• 05/24: It's graduation season. Henry passed his PhD defense today! Title: "Modern Quantum Chemistry with GPU Acceleration." Congratulations, Dr. Wang! We wish you best of luck in your next chapters! 

• 05/16: Today, Soren passed his PhD defense! Title: "The Dynamics and Mechanisms of Molecular Reactions under Tension." Congratulations, Dr. Holm! Wish you best of luck in your future endeavors!

• 05/05: Our group participated in the 2024 West Coast Theoretical Chemistry (WCTC) Meeting at UC Merced. Dip gave a contributed talk, and other group members presented their posters. 

04/2024 

• We have a new article published in JCP, Massively scalable workflows for quantum chemistry: BigChem and ChemCloud. Congrats to Colton!
• Prof. Manuel Alcami is visiting the group from Universidad Autónoma de Madrid in Spain. Welcome Manuel!

03/2024 

• We have a new article published in JCP, QuTree: A tree tensor network package. Congrats to Roman, Grace, Stefan, and Harry! 
• 03/22: Happy Birthday Todd! Our group celebrated Todd's 56th Birthday. 

02/2024 

• Ruiyan Wang joins the group as a graduate student. Welcome Ruiyan!
• 02/20: The Martínez group had a farewell party for Prof. Charles Diesendruck, who is returning to Technion, Israel Institute of Technology. Wish you all the best, Charles! 
• We have a new article published in JCTC, Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies. Congrats to our former visiting student Andreas!
• We have a new article published in Communications Chemistry, Chemical control of excited-state reactivity of the anionic green fluorescent protein chromophore. Congrats to Nanna and Chey! 

01/2024 

• 01/29-01/30: Todd presented in the joint Stanford-SNU symposium between Stanford Chemistry and Seoul National University (SNU), titling "Discovering Chemistry and Photochemistry from First Principles Molecular Dynamics."

• Happy New Year! Introducing our first paper in 2024: Predicting the X-ray Absorption Spectrum of Ozone with Single Configuration State Functions in JCTC. Congratulations to Dip! 

12/2023 

• We have a new article published in JPCA, Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning. Congrats to Bhaskar and Ed! 
• Our collaboration paper is now online in JACS, Mechanochemistry of Pterodactylane. Congrats to our group alumni Jan Meisner! 
• 12/14: The Martínez Group had the holiday party today. Wish everyone Happy Holidays!!!

11/2023 

• We have a new collaboration paper published in Nature Communication, Simulation-guided engineering of split GFPs with efficient β-strand photodissociation. Congrats to Alice and Chey! 
• We have a new article published in JPCA, Efficient Acceleration of Reaction Discovery in the Ab Initio Nanoreactor: Phenyl Radical Oxidation Chemistry. Congrats to Alex, Jan, and Rui! 

10/2023 

• Rui won the Wiley Computers in Chemistry Outstanding Postdoc Award by ACS. Congratulations to Rui!
• We have a new article published in Molecular Physics, Sparse adaptive basis set methods for solution of the time dependent Schrodinger equation. Congrats to our group alumni Keiran! 
• We have a new collaboration paper published in Physical Review Letters, Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffraction. Congrats to our group alumni Nanna!

09/2023 

• The Martínez 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 

• 06/22: The group had a farewell party for Prof. Zikri Altun, who is returning to Marmara University in Turkey. Wish you all the best, Zikri!
• 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!