December 19, 2016
Raquel Esteban Puyuelo from the Sanyal group at the Uppsala University visited our group. She stayed here for 2 weeks and have learned a lot new things about electonic structure calculations and our nonadiabatic molecular dynamics technique. She enjoyed the group and Buffalo! The support from the Swedish Foundation for International Cooperation in Research and Higher Eduacation(STINT) is greatly appreciated
November 18, 2016
Alexey's paper "Nonadiabatic Molecular Dynamics with Tight-Binding Fragment Molecular Orbitals" has been accepted to J. Chem. Theory Comput. . Check it out here: link Now, we can treat NA-MD in larger systems at small computational cost!
November 11, 2016
Alexey's collaborative paper together with Ms. Ravithree Senanayake and Prof. Christine Aikens, "Theoretical Investigation of Electron and Nuclear Dynamics in the [Au25(SH)18]-1 Thiolate-Protected Gold Nanocluster" has been accepted in J. Phys. Chem. C. Check out the link. That has been a great collaboration!
November 11, 2016
Ekadashi's paper together with our Sandia Lab collaborator, Dr. Rudolph Magyar, "Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state" has been accepted in Phys. Chem. Chem. Phys.. Check out the link. Well done, Ekadashi and Rudy!
October 31, 2016
Yuhan's paper, "Dependence of Nonadiabatic Couplings with Kohn-Sham Orbitals on the Choice of Density Functional: Pure vs. Hybrid" has been accepted in J. Chem. Phys. A. Check out the link. This is the very first paper produced by an undergraduate student in the Akimov group. Great job, Yuhan!
October 26, 2016
Brendan Smith, has officially joined the Akimov group as a graduate student. Let the exciting jorney into the world of excited state dynamics begin!
July 10, 2016
Brendan Smith, a new graduate student in the Chemistry Department joins the group for summer research. Welcome in, Brendan!
July 8, 2016
Our collaborator from Uppsala University, Sweden, Prof. Biplab Sanyal visits the group. He will present a seminar on computational modeling of novel 2D materials: "Defects in 2D materials – an ab initio perspective on electronic, structural, optical and magnetic properties"
June 23, 2016
Our collaborator from Sandia Lab, Dr. Rudolph Magyar visits the group. He also delivers an exciting talk on computational modeling of warm dense matter entitled: "Predictive Modeling of Electrons and Ions in Warm Dense Matter"
June 19, 2016
Jeong Soo (Eric) Park from California State University, San Bernardino arrives. He joins the group as a REU student this summer. Welcome in, Eric!
May 27, 2016
Arnold Yanez joins the group for summer research experience. Welcome in, Arnold!
May 15, 2016
Yuhan graduates (undergraduate school) and wins an Undergratuate Studies Award for her excellence in undergraduate studies. Congratulations, Yuhan!
May 12, 2016
Alexey's joint proposal with Drs. Dupuis, Furlani, Mitin, Petrou, and Zheng entitled “Toward Rational Design of Next-Generation Renewable Energy Materials: Photovoltaics from Materials to Device Model” has been funded by the UB RENEW institute. Congratulations, Alexey!
April 19, 2016
Alexey presents a seminar at Rochester Institute of Technology (RIT), Rochester, NY entitled "Understanding Solar Energy Materials: Theory and Practice of Nonadiabatic Molecular Dynamics". Alexey enjoyed the visit very much!
April 13, 2016
Yuhan Lin will present her poster also at the UB Women in STEM Summit, University at Buffalo, Buffalo, NY. Good pace!
April 9, 2016
Yuhan Lin will present a poster "Benchmarking DFT Methods for Studying Non-Adiabatic Couplings (NACs) in Silicon Quantum Dots" at the Western New York ACS Undergraduate Research Symposium, Canisius College, Buffalo, NY. Good luck, Yuhan!
March 30, 2016
Alexey's paper about Libra code is highlighted by in UB Reporter: click here
March 26, 2016
Alexey's first independent paper entitled "Libra: An Open-Source "Methodology Discovery" Library for Quantum and Classical Dynamics Simulations" is published online in J. Comput. Chem. link
March 19, 2016
Kosuke Sato returns back to Japan after a successful and very productive stay at UB. Great job, Kosuke!
January 28, 2016
Alexey's collaborative project with Dr. Run Long from Beijing Normal University leads to the publication titled "Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study" in J. Phys. Chem. Lett. See more: link
January 18, 2016
Alexey's collaborative project with Dr. El-Amine Madject from Qatar Environment and Energy Research Institute leads to the publication titled "Enhancing the carrier thermalization time in organometallic perovskites by halide mixing" in Phys. Chem. Chem. Phys. See more: link
January 12, 2016
Dr. Ryosuke Jinnouchi - a visitor from the Toyota Lab has given a special departmental seminar hosted by Alexey. Great talk, Ryosuke!
January 11, 2016
Kosuke Sato - a visitor from the Toyota Lab has arrived to join the group for the next 2 months. Welcocme, Kosuke!
January 8, 2016
Alexey and Ekadashi have assembled all the furniture. The offices are ready for science!
January 6, 2016
Niyaz Pordel (Chemistry masters student) has joined the group as a pre-graduate intern. Welcome, Niyaz!
January 4, 2016
A first postdoc in the group, Dr. Ekadashi Pradhan, has arrived. Welcome, Ekadashi!
January 4, 2016
New office furniture has arrived. We are up to mount everything.