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Alexey Akimov @AkimovLab
Joined May 2017
  • Tweets 507
  • Following 221
  • Followers 412
79 Photos and videos
1/N It has been a while since I knew about it, but it took this paper buffalo.edu/ubnow/stories/20… and a few emails from colleagues, for me to start believing this grant was successful and is awarded.

UB workshops to train chemists in AI

The half-a-million dollars in funding from the NSF will also support a “machine learning for chemists” course.

buffalo.edu
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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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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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Alexey Akimov@AkimovLab
14 Jul 2024
My FSSH-3 paper has finally been published: here is the link to the first 50 free copies of the paper: tandfonline.com/eprint/Z2A8Y… In memory and honor of my Alma-Mater's adviser, Prof. Alexander Nemukhin

The fewest switches surface hopping as an optimisation problem

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...

tandfonline.com
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Alexey Akimov@AkimovLab
29 Mar 2023
Look what i found in Indianapolis @Watsonlab_UB
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Alexey Akimov retweeted
Mario Barbatti@MarioBarbatti
10 Dec 2022
#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 quantum-dynamics-hub.github.… #CompChem
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Alexey Akimov retweeted
UB Dept of Chemistry@UBChemistry
17 Nov 2022
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/ch…

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Alexey Akimov retweeted
Mario Barbatti@MarioBarbatti
25 Nov 2022
#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 quantum-dynamics-hub.github.… #CompChem
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Alexey Akimov@AkimovLab
27 Oct 2022
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.
YCL Lab Buffalo@YCL_Lab
27 Oct 2022
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: buffalo.zoom.us/meeting/regi…
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Alexey Akimov retweeted
JCIM & JCTC Journals@JCIM_JCTC
21 Oct 2022
#HighlightOfTheWeek Highest occupied molecular orbitals (HOMOs) in silicon nanocrystals. Work by @MohammadSh_1995 @AkimovLab. #compchem pubs.acs.org/doi/10.1021/acs…
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Alexey Akimov@AkimovLab
31 Jul 2022
Learn a language with me for free! Duolingo is fun, and proven to work. Here’s my invite link: invite.duolingo.com/BDHTZTB5…
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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: compchem-cybertraining.githu…
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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 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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Alexey Akimov@AkimovLab
9 Jul 2022
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
JCTC Papers@jctc_papers
1 Jul 2022
[ASAP] Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids ift.tt/sWyuGZ3
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Alexey Akimov retweeted
JCTC Papers@jctc_papers
1 Jul 2022
[ASAP] Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids ift.tt/sWyuGZ3

Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to...

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...

pubs.acs.org
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Alexey Akimov retweeted
Mario Barbatti@MarioBarbatti
22 Jun 2022
#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 quantum-dynamics-hub.github.… #CompChem
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