Alexey V. Akimov was born in Bryansk oblast, Russia. He received his Diploma in Chemistry in 2007 from Chemistry Department of the M. V. Lomonosov Moscow State University, Moscow, Russia, under joint supervision of Prof. Alexander Nemukhin (MSU, Russia) and Prof. Anatoly Kolomeisky (Rice University, U.S.A.). He obtained his Ph.D. in Chemistry under Prof. Anatoly Kolomeisky from Rice University, Department of Chemistry and Biochemistry in 2011. In 2012 he started his postdoctoral appointment in Prof. Oleg Prezhdo group at University of Rochester, Rochester, NY. In the period of 2012-2014 he worked as a postdoctoral research associate in a joint program between the Brookhaven National Laboratory, Department of Chemistry (Muckerman group) and the University of Rochester (Prezhdo group). In 2014 he moved to the University of Southern California, Chemistry Department together with the Prezhdo group. In 2015 he joined the Chemistry Department at University at Buffalo, SUNY as an Assistant Professor.
Dr. Akimov's research is focused on semiclassical and quantum-classical methodologies for accurate and efficient simulation of quantum dynamics in abstract models and in large-scale atomistic systems. Applied scientific interests include photoinduced processes of charge and energy transfer in solar energy materials and in functional nanomaterials.
Daeho Han was born in Seoul, South Korea, in 1995. He earned his BS in Chemistry from Ajou University in 2017. While at Ajou University, he joined the gas-phase spectroscopy lab under the guidance of Prof. Hyuk Kang, where he focused on theoretical calculations for target biomolecules based on experiments. His work with quantum mechanical software, such as Gaussian 09, intensified his interest in theoretical and computational chemistry. He later collaborated with the Prof. Chun-Woo Lee group, experiencing fundamental calculations such as united/separated atom limits and photon scattering by atoms. Driven by these experiences, Daeho got motivated to research light-driven phenomena in molecular systems and beyond after obtaining his undergraduate degree. In 2017, he started on an MD-Ph.D. combined program at Ulsan National Institute of Science and Technology (UNIST) and joined the lab of Prof. Seung Kyu Min. During his graduate studies, he delved into nonadiabatic molecular dynamics (NAMD) based on exact factorization and worked on the development of new NAMD methods tailored for extended and condensed systems. Working alongside his colleagues, he became one of the developers of pyUNIxMD, an object-oriented Python program designed for NAMD simulations. He also collaborated with experimental groups, furthering his expertise in solid-state DFT-based calculations using Quantum Espresso and VASP, etc. Towards the end of his graduate program, Daeho attended the CyberTraining Workshop at the University at Buffalo in July 2022. This experience drove him to join the group led by Prof. Alexey Akimov and continue his career, particularly focusing on the Libra package.
Mohammad Shakiba was born in Kerman, Iran in 1995. He graduated with a BA in Civil Engineering from Shahid Bahonar University of Kerman (SBUK) in 2017. During his time in SBUK, Mohammad worked on a project studying the effect of nanomaterials on concrete properties in Prof. Reza Rahgozar group. Since Mohammad was also interested in differential equations and computer programming, he studied numerical analysis of differential equations such as spectral methods and finite and boundary element methods which are highly used techniques in solving different problems in Civil and Mechanical Engineering. In 2018, he started his MS in SBUK in Nanomaterials Engineering which is a branch of Materials Science Engineering. During his MS, he collaborated with Prof. Gholam Reza Khayati, Prof. Ahmad Irannejad, and Prof. Shahriar Sharafi investigating the properties of CdSe and CdS quantum dots using density functional theory and predicting the size of nano-hydroxyapatite using machine learning techniques. In May 2020, Mohammad started working in Prof. Alexey V. Akimov's group remotely from Iran. During this time, he collaborated with one of Prof. Akimov's Ph.D. students, Dr. Brendan Smith, interfacing the Libra code with different quantum chemistry codes such as CP2K, Gaussian, and DFTB+ which lead to publication of two papers studying the role of many-body effects in hot carrier cooling dynamics in nanomaterials. In May 2021, Mohammad, under the guidance of Prof. Akimov, started working on interfacing Libra with Libint code which can compute the overlap integrals in Gaussian type orbital basis. This new tool enabled studying hot carrier dynamics in large scale nanomaterials and periodic solids with thousands of atoms using extended tight-binding (xTB) approach. Mohammad will start his Ph.D. in Fall 2022 under the guidance of Prof. Alexey V. Akimov at The State University of New York at Buffalo. His future research will focus on providing efficient tools for studying nonadiabatic dynamics in different structures, such as performing nonadiabatic dynamics in momentum space, and interfacing Libra with new codes such as OpenMolcas and ORCA.
Qingxin Zhang was born in Qidong, Jiangsu province, China. He graduated with a BS in chemistry and a minor in chemical engineering from the Miami University (Oxford) in Ohio. During his time at Oxford, Qingxin had the opportunity to work on paper mechanics under the guidance of Dr. Douglas W. Coffin. The projects were to investigate different tensile, compression, and heat gear mesh tests and used the software BlueHill to model various paper strengths in order to find the hardest fiber range in the different paper categories. As of Fall 2020, Qingxin attended The State University of New York at Buffalo, SUNY and was pursuing his master’s degree under the guidance of Dr. Michel Dupuis and applied first principal software CP2K to model the photocatalytic material’s electrical structure information and look for the optimized structures. As of Fall 2022, Qingxin currently in his first year of his Ph. D and has worked on software eqe to date. His research ranges from developing methods for photochemistry, theory & computation. For the latter, his focus is on non-adiabatic molecular dynamics within the organic semiconductors.
Kosar Yasin was born in Ahvaz, Iran. She graduated with a BS in chemical engineering and chemistry from Amirkabir University of Technology (Tehran Polytechnique) and the University of Kashan (2015-2019). During her undergraduate studies, Kosar's research primarily focused on the project entitled "Anchoring Cu (II) on Fe3O4@ SiO2/Schiff base: A green, water-soluble, recyclable, and extremely efficient magnetic nanocatalyst for one-pot synthesis of 2-amino-4H-chromene derivatives." This research was published in the Research on Chemical Intermediates journal, published by Springer, in the year 2022. Her work showcased the development of an exceptional magnetic nanocatalyst capable of facilitating the synthesis of 2-amino-4H-chromene derivatives. The catalyst not only demonstrated remarkable efficiency but also possessed environmentally friendly attributes, making it water-soluble and recyclable. In the field of chemical engineering, Kosar participated in the Chem-E-Car® World Competition held in Barcelona, Spain, in 2017. This internationally recognized event, organized by the American Institute of Chemical Engineering (AIChE), served as a platform for showcasing cutting-edge designs and technologies. Competing among 23 teams, Kosar's group earned first place for the most creative design system. Their approach involved the integration and simultaneous use of two gas and electric systems, resulting in heightened efficiency and motor adjustability. Furthermore, their efforts led to the development of a new generation of electrochemical batteries. Following the completion of her bachelor's degree, Kosar gained valuable industrial experience by working in the paint industry for a span of three years (2019 – 2022). In this role, she held the position of R&D Manager, specializing in chemistry. She conducted extensive research and development with a specific focus on manufacturing eco-friendly constructive colors. Kosar started her Ph.D. in Fall 2022 at The State University of New York at Buffalo. In an effort to broaden her skillset and foster innovative problem-solving, she decided to transition from experimental to computational chemistry. This shift not only enables her to utilize computational tools for complex chemical phenomena but also bridges the gap between theoretical and experimental chemistry, opening opportunities for interdisciplinary insights and contributions.
Layla was born in Ilam, Iran. She earned her B.Sc. of Applied Chemistry,University of Kurdistan, Sanandaj, and her M.Sc. of Phytochemistry,Shahid Chamran University of Ahvaz. During her master’s program she worked onThesis: “Extraction, Isolation, And Identification of Active Compound in some see plants and Investigated Their Bioactive Effect in order to find means for treatment to be moreaffordable with less side effects. Joining Akimov’s group in 2023 Significant change occurred in Layla's career. Engaging with CP2K software, Layla's work is currently focused on nonadiabatic molecular dynamics within the Copper ,Zinc, Tin and Sulfur (CZTS) structure. Through the use of PBE and DFT+U, she explores the excited excitation state dynamics in CZTS, studying relaxation and recombination dynamics to provide atomistic insight into electronic properties of CZTS structure, with potential influences in diverse fields such as energy, electronics, and materials science.
No at the present time
Miguel Recio was born in Oviedo (Spain) in 1995. In 2018, Miguel obtained his BS in Physics at Universidad de Oviedo (UNIOVI, Spain), in which he completed an ERASMUS Internship in Laboratoire de Physique Subatomique & Cosmologie (LPSC) of Université Grenoble Alpes (Grenoble, France). Afterwards, Miguel took the 2-year Erasmus Mundus Master in Theoretical Chemistry and Computational Modelling (EMTCCM) at UNIOVI. During this MSc he started familiarising with computational simulations in crystalline solids using computational codes such as Quantum Espresso, VASP and GIBBS2 and also was attracted to condensed matter physics and its relationship with the development of nanomaterials. In this way he enrolled the Theoretical and Computational Chemistry of Materials research group at UNIOVI, with which he completed his Master Thesis (PGC2018-094814-B-C22 project). This work was supervised by Dr. Alberto Otero de la Roza and Prof. Miguél Anagel Salvadó and treated the polymorphism in Iron Trifluoride and its implication for Li-Ion Batteries, giving rise to the publication of his first two scientific papers (on PCCP). Right after that and before starting his PhD, Miguel got a 3-months contract and worked with Elena Arroyo de Dompablo at the Universidad Complutense de Madrid (UCM), Chemistry Faculty, participating in the ( CAlcium Rechargeable BAttery Technology (CARBAT) project. His growing knowledge on the aforementioned computational codes was a key factor in the election process (he contributed with his computational skills on DFT-Electronic strcuture calculations in solids). Finally, in September 2020 after recieving a 4-years FPI-scholarship from Spanish Ministry of Science Miguel enrolled the The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) where he is working investigating photoactive titania (TiO2) nanoparticles (NPs) and their reactivity in aqueous environments under the supervision of Dr. Ángel Morales-García and Prof. Stefan T. Bromley. He is working with codes such as FHI-aims, GULP or lammps on a daily basis for exploring the ground state properties and energetics of TiO2 NPs of different sizes and morphologies. He'll take advantange of his stay in University at Buffalo for learning the physical foundations of NonAdiabatic Molecuar Dynamics (NAMD) and apply them in the study of photoactive said nanostructures.
No at the present time