Alexey Akimov
@AkimovLab
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4/N I'm really grateful to the NSF for funding it, and I'm sure many students will be happy to participate in these exciting workshops and summer schools!
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3/N Students from the US and abroad will learn some practical skills in setting up, running, and understanding such calculations and will use the modern software solutions for such studies. So, stay tuned for the upcoming calls for applications.
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2/N This also means - we'll be continuing our CyberTraining workshops on nonadiabatic and quantum dynamics of excited states (and of course with the use of modern AI tools) as soon as in Summer 2026.
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1/N It has been a while since I knew about it, but it took this paper https://t.co/yeGOiNm2py and a few emails from colleagues, for me to start believing this grant was successful and is awarded.
buffalo.edu
The half-a-million dollars in funding from the NSF will also support a “machine learning for chemists” course.
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My FSSH-3 paper has finally been published: here is the link to the first 50 free copies of the paper: https://t.co/jNS9cXq30T In memory and honor of my Alma-Mater's adviser, Prof. Alexander Nemukhin
tandfonline.com
Several ways of defining the probabilities of quantum state transitions in nonadiabatic trajectory surface hopping simulations have been proposed and successfully applied to date. Despite their suc...
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#VISTAtalks, Wed, 14 Dec 10:00 / 15:00 GMT/ 16:00 Paris / 23:00 Beijing * Elisa Pieri (@EliPieri90, Stanford): Can we describe photochemistry without nonadiabatic dyn? * Mariana Casal (@mrncasal, Leuven): Classification of doubly excited states https://t.co/7g9lL27cEB
#CompChem
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Congratulations to Mohammad Shakiba @MohammadSh_1995 from the Akimov Lab @AkimovLab on being selected our #Graduate Student #Research highlight for November 2022! (1/3)
arts-sciences.buffalo.edu
Nonadiabatic molecular dynamics can provide atomistic insights into photochemical and photophysical properties of solar energy and photocatalytic materials but modeling such processes for realistic...
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#VISTAtalks Wed, 30 Nov 10:00 EST / 15:00 GMT/ 16:00 Paris / 23:00 Beijing * Marcos E. G. da Luz (BR): Piece-wise time-independent method for tracking quantum control * Manas Sharma (DE): DFT for periodic systems using Gaussian functions https://t.co/7g9lL1P3qt
#CompChem
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Ever considered joining @UBChemistry #graduate school? Have some questions abou @AkimovLab or any other lab? Mark your calendar for this event, where you can learn more about the department and ask our faculty your questions.
Buffalo is a great place for graduate study! Join our info session on Nov 19th to learn about our department and faculty! Link to register: https://t.co/Xt7vvXEnzz
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#HighlightOfTheWeek Highest occupied molecular orbitals (HOMOs) in silicon nanocrystals. Work by @MohammadSh_1995 @AkimovLab. #compchem
https://t.co/QNn4Fl3S2h
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Learn a language with me for free! Duolingo is fun, and proven to work. Here’s my invite link: https://t.co/WzB905FmE8
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The last day of the @NSF #CyberTraining #summerschool @UBChemistry on #excitedstate and #nonadiabatic #dynamics starts as one of the most interactive ones. Today we have Prof. Dmitri Kilin from the North Dakota State U interrogating in-person students with some good questions.
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Today, we continue the #CyberTraining #SummerSchool with enlightning lectures by @UBuffalo #physics Prof. Peihong Zhang on #GW and #BSE calculations in large #SolidState systems. Can't wait to run such calculations in the afternoon.
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The second week of the @NSF #CyberTraining #SummerSchool @UBChemistry continues with theory on #ExactFactorization and #SurfaceHopping by Prof. Seung Kuy Min and #handson with #pyUNIxMD code by Dr. Daeho Han
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Congratulations to Mohammad Shakiba @MohammadSh_1995 with such an amazing work! 🥳We are also very happy to also apper on the @jctc_papers cover - Mohammad's art is really impressive
[ASAP] Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids
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[ASAP] Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids
pubs.acs.org
In this work, we report a new methodology for nonadiabatic molecular dynamics calculations within the extended tight-binding (xTB) framework. We demonstrate the applicability of the developed...
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Today we have Dr. Davide Avagliano and Prof. Sebastian Mai giving lectures and running tutorials on COBRAMM and OpenMolcas/SHARC codes, respectively #cybertraining #nonadiabatic #dynamics @UBChemistry
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Prof. Luis Rego starts the Day #3 of the @NSF #CyberTraining #workshop on #quantum and #nonadiabatic #dynamics of #excited_states @UBChemistry. The other half of participants is online. Join us online for the rest of this 2 weeks event: https://t.co/YeUsGnQfVp
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#VISTAtalks today! Wed, June 22, 10:00 (EDT) / 15:00 (BST) / 16:00 (Paris) Massimo Olivucci (U Siena): Quantum Efficiency of Visual Pigments Emanuele Marsili (U Bristol): Actinic Photochemistry of 2-hydroperoxypropanal https://t.co/7g9lL26EP3
#CompChem
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