October, 23, 2018
Nice remote collaboration with Mr. Hamid Mehdipour resulted in the paper describing modeling charge tranfer dynamics in CdS/TiO2 interfaces. The work highlights the importance of electronic coherences in determining charge transfer rates. Check it out here.
October, 17, 2018
Mr. Brendan Smith - the first PhD student in the group - has successfully passed his Synopsis, entitled: "Advancing Non-Adiabatic and Quantum Dynamics Methodologies". Congratulation, Brendan!
October, 15, 2018
Ekadashi's work on Libra-Quantum Espresso (a part of Libra-X) is now accepted in J. Phys.: Condens. Matter We have been able to describe photo-induced nuclear dynamics in various molecular systems using fractional occupation numbers in delta-SCF method. This is a proof-of-the-principle and description of the implementation. Now, looking forward to use this method in modeling condensed-matter systems. Check it out here.
September, 28, 2018
Alexey's work on phase correction in NA-MD is now accepted in J. Phys. Chem. Lett. This is something that has to be accounted for, to make the timesceles predictions more reliable, consistent, and reproducible. Something we'll start using in atomistic simulations soon. Check it out here.
September 28, 2018
We are welcoming our next visitor this Fall. Ms. Yating Yang from Beijing Normal University has arrived at UB. She is a graduate student co-supervised by Dr. Run Long Yating has joined the Akimov group as a visiting scholar with the research focus on nonadiabatic dynamics in solar energy materials. Welcome abord, Yating!
September, 24, 2018
The Kosuke's work on charge transfer dynamics at SubPc/C60 interfaces, modelled with our Libra-X code is now accepted to Phys. Chem. Chem. Phys. This has been a long-going and hard work, but the outcome is very exciting. Thanks to all the co-authors, Dr. Kosuke Sato, Dr. Ekadashi Pradhan, and Dr. Rioji Asahi. Check it out here.
September 21, 2018
Ms. Seyedeh Mahsa Mofidi from Sharif University of Technology has arrived at Buffalo. She is a graduate student co-supervised by Dr. Hossein Nejat and Dr. Mohammad Reza Ejtehadi. She joined our group as a visiting scholar to develop new skills in computational modeling and further study molecular dynamics of molecular machines. Welcome to the Akimov group, Mahsa!
March, 28, 2018
Alexey's work on NA-MD with spin-orbit couplings is now accepted in ACS Energy Letters. This work won't be possible without the great contributions of other collaborators, notably Dr. Wei Li. Using this new approach, we showed that SOC leads to faster charge carrier relaxation dynamics. Check it out here.
Juny 2 - 14, 2018
Alexey taught a "Computational Materials Science" Summer School at Shanghai University, China. Check out some of the materials and lectures here
June 12, 2018
Brendan, wins the John Rys Fellowship awarded at UB Chemistry department for performing high quality theoretical or and computational research in Physical Chemistry or Material Science. Congratualtions, Brendan!
June 8-11, 2018
Alexey, organized and hosted a MolSSI workshop titled "Modular Software Infrastructure for Excited State Dynamics". This has been a great event at UB with a plenty of interesting talks and stimulating discussions. If you have missed it, don't worry - the materials of the workshop are available here.
April, 2, 2018
Brendan's, research is highlighted by the department. Well deserved, Brendan!
March, 28, 2018
Mr. Brendan Smith, the first graduate student in the Akimov group, has published his first paper on "Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects" Check it out here. Congratulations, Brenadan! This is beautiful peice of work that would be impossible without Brendan's persistence and dedication!
February, 13, 2018
Ms. Quy Tu, Ms. Samantha Talarico, Ms. Anxhela Nezha, and Mr. Sovinder Singh who also take Alexey's CHE 320 quantum mechanics class have joined the group as the undergraduate researchers! Welcome to the group, guys!
January, 5, 2018
Nijam and Ekadashi appointments are coming to the end. The group(whoever was available) threw a farewell party. Thanks you both for working in the group for the last couple years! Congrats to Nijam on his new appointment at the Prof. Mendoza-Cortes lab.