Research Interests

The research in our group is mainly focused on chemical kinetics and dynamics of spin-forbidden nonadiabatic processes, including intersystem crossings, spin crossovers and spin-forbidden reactions. Spin-forbidden processes play a central role in different areas of science. For example, in photophysics, these processes often determine the lifetime of electronic excited states participating in the conversion of light to electrical energy. The magnetic properties of materials used in the development of sensors, displays and information storage devices, can be controlled by light, temperature or pressure, by initiating spin-forbidden transitions between electronic states. Our group has demonstrated that spin-forbidden processes could be responsible for a unique catalytic activity of metal-sulfur proteins, which has important implications for the development of bioinspired catalysts that are based on earth-abundant transition metals.

We are developing theoretical and computational methods that are capable of accurately describing spin-forbidden processes in which transitions between electronic states with different spin multiplicities are mediated by spin-orbit coupling. We use these methods to advance fundamental knowledge about spin-forbidden processes in different areas of molecular science, from formation of oxygen-bearing molecules in space to catalytic reactions on metalloenzymes. We also collaborate with experimental groups on determining the properties of known and newly synthesized molecules by using our expertise in electronic structure theory.



  • 11/12/2019 Our work on the MECP search with Fragment Molecular Orbital method is featured on the November cover of JCTC.
  • 08/02/2019 Sergey is back from his sabbatical which was split between Stanford University and University of Valencia, Spain.
  • 04/17/2019 Alex Lykhin defended his Ph.D. thesis. Congratulations and good luck at the University of Minnesota!
  • 01/01/2019 Mitra Rooein joined our group. Welcome, Mitra!


  • 12/22/2018 Alex’s and Saeed’s JPC Letter on the C60+ transitions responsible for diffuse interstellar bands is published.
  • 10/21/2018 Congratulations to Seva and Alex for winning Hyung Kyu Shin Graduate Scholarship!
  • 05/17/2018 Congratulation to our (now former) undergrads on selecting the graduate school programs. Gwen – Northeastern University; Jacob – King’s College London. Good luck in graduate school!
  • 05/16/2018 Departmental awards are announced! Congratulation to Alex on winning the RA of the Year Award, and to Amir on receiving the LeMay Research Scholarship.
  • 03/15/2018 Our work reporting the implementation of AIMS-DFT molecular dynamics has been published. Well done Dmitry and Alex!
  • 03/12/2018 Our collaborative study of Ni-pincer cofactor in lactate racemase has been published in Biochemistry. Robert, congrats on your first paper!


  • 12/12/2017 Ashlee’s proposal “Potential Energy Surfaces to Model Reaction Kinetics in Secondary Education” was selected for funding through the Nevada Undergraduate Research Award. Congrats!
  • 11/09/2017 Gwen received the Gene W. Wong Memorial Chemistry Research Award. Well-deserved!
  • 10/12/2017 Congratulations to Alex on winning the Graduate Dean’s Merit Scholarship!
  • 09/01/2017 Seva won the Vernon Frazier Scholarship!
  • 08/28/2017 Dr. Saikat Mukherjee joined the group as a postdoctoral researcher.
  • 08/11/2017 UNR and Desert Research Institute (DRI) funded our collaborative proposal titled “Dangerous flavors: An experimental and computational investigation of thermal stability of toxic flavoring compounds used in electronic cigarettes.
  • 08/01/2017 Dr. Danil Kaliakin started his postdoc with Prof. Lyudmila Slipchenko at Purdue University.
  • 07/01/2017 Dr. Dmitry G. Fedorov moved to Michigan State University to start his postdoc with Prof. Benjamin Levine. Good luck Dmitry!
  • 06/02/2017 We won a DOE ASCR Leadership Computing Challenge Award and received 42 million processor hours on Mira supercomputer at the Argonne National Lab.
  • 05/06/2017 Congratulations to Danil and Dmitry, first two PhDs from the Varganov group!
  • 05/05/2017 Alex passed his OP examination.
  • 05/04/2017 Seva won the LeMay graduate scholarship!
  • 04/29/2017 Haydon won the Nevada NASA Space Grant Consortium Undergraduate Scholarship for his proposal “Computational Study of Formation of Propylene Oxide in Interstellar Space”. Well done!
  • 03/08/2017 Congratulation to Tyler on winning the Blue Waters Student Internship! In addition to getting a stipend, Tyler will participate in 2-week Petascale Institute at the National Center for Supercomputing Applications at UIUC.
  • 02/23/2017 Sergey received an NSF CAREER Award to support our work on nonadiabatic transition state theory and molecular dynamics. Thank you NSF!


  • 07/25/2016 Our Instructional Enhancement proposal on Molecular Dynamics Simulator based on 3D-printed PES was funded.
  • 05/18/2016 Dmitry and Danil were named the Chemistry Department RA and TA of the Year, respectively. Congratulation!
  • 05/10/2016 Congratulations to Alex on winning the Hyung Kyu Shin Graduate Scholarship and Graduate Student Association Scholarship!
  • 04/29/2016 Tyler’s proposal was funded by the NSF EPSCoR Undergraduate Research Opportunity Program. Well done!
  • 04/27/2016 Our paper introducing the AIMS method for intersystem crossing dynamics is published in JPC A. Well done Dmitry!
  • 04/22/2016 Congratulations to Dmitry, Alex and Danil on winning the University of Nevada, Reno Graduate Student Association Outstanding International Graduate Student Scholarship 2015-2016.
  • 04/22/2016 Danil became a 2nd place winner of University of Nevada, Reno Graduate Student Association Paper Competition 2015-2016.
  • 03/28/2016 Tutorial-review on nonadiabatic transition state theory is featured on the cover of our special issue of International Journal of Quantum Chemistry.
  • 03/18/2016 Dmitry won the Outstanding Student Poster Award at the National ACS Meeting in San Diego. Well done!
  • 02/27/2016 Danil was awarded the Research Aide at Argonne National Lab. He will spend part of the summer at Argonne Leadership Computing Facility profiling the GAMESS suite of programs on KNL CPU used in new Theta supercomputer.
  • 01/26/2016 Congratulations to Alex on winning the John H. Nelson Graduate Scholarship!
  • 01/25/2016 Congratulations to Danil on receiving the Hyung Kyu Shin Graduate Scholarship!


  • 08/25/2015 Our paper on 3D printing of potential and free energy surfaces was accepted to Journal of Chemical Education. Danil and Ryan, well done!
  • 05/20/2015 Saeed passed his OP exam, good job!
  • 05/14/2015 Congratulations to Danil on receiving the Outstanding Graduate Research Award and to Alex on winning the LeMay Summer Scholarship!
  • 04/09/2015 Danil passed his OP exam, and Alex his last cume. Well done!
  • 04/01/2015 Gwen and Dusty did a great job presenting posters at the ACS National Meeting in Denver. Sergey survived co-organizing an 8 session symposium.
  • 03/12/2015  Congratulation to Danil on winning the ThinkSwiss Research Scholarship. Good luck in Zurich this summer!
  • 01/30/2015 Ryan’s paper titled Nonadiabatic Transition State Theory and Trajectory Surface Hopping Dynamics: Intersystem Crossing Between 3B1 and 1A1 States of SiH2 is accepted to J. Phys. Chem. A.
  • 01/24/2015 Danil’s and Ryan’s paper titled Effect of H2 Binding on the Nonadiabatic Transition Probability between Singlet and Triplet States of the [NiFe]-hydrogenase Active Site is accepted to J. Phys. Chem. A.
  • 01/12/2015 Dr. Ryan Zaari moved across the northern border after two very productive years in the group. Thank you Ryan, and good luck!


  • 10/24/2014 Dmitry passed his PhD oral examination, Congrats!
  • 09/22/2014 Saeed’s and Ryan’s paper on Spin-forbidden and Spin-allowed Cyclopropenone (c-H2C3O) Formation in Interstellar Medium is accepted to The Astrophysical Journal
  • 09/10/2014 Congratulation to Gwen and Dusty on winning the NASA Space Grant Scholarships!