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The Journal of Physical Chemistry. A|January 21, 2015
Effect of H2 binding on the nonadiabatic transition probability between singlet and triplet states of the [NiFe]-hydrogenase active siteDanil S Kaliakin, Ryan R Zaari, Sergey A Varganov
The Journal of Physical Chemistry. A|October 15, 2016
Spin-Forbidden Transitions between Electronic States in the Active Site of RubredoxinGwen E dePolo, Danil S Kaliakin, Sergey A Varganov
The Journal of Physical Chemistry. A|July 14, 2021
Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State SearchDaniel M Adrion, Danil S Kaliakin, Patrick Neal, et al.
Journal of Chemical Theory and Computation|September 14, 2019
Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital MethodDanil S Kaliakin, Dmitri G Fedorov, Yuri Alexeev, et al.
Physical Chemistry Chemical Physics : PCCP|April 19, 2022
The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computationRavi D O'Brien, Thomas J Summers, Danil S Kaliakin, et al.
Physical Chemistry Chemical Physics : PCCP|November 6, 2023
Correction: The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computationRavi D O'Brien, Thomas J Summers, Danil S Kaliakin, et al.
Physical Chemistry Chemical Physics : PCCP|July 15, 2020
Spin controlled surface chemistry: alkyl desorption from Si(100)-2×1 by nonadiabatic hydrogen eliminationAndrew J Pohlman, Danil S Kaliakin, Sergey A Varganov, et al.
Journal of Chemical Theory and Computation|December 17, 2019
FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital MethodDanil S Kaliakin, Hiroya Nakata, Yongbin Kim, et al.
The Journal of Physical Chemistry. B|December 6, 2023
Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical TrajectoriesMeseret Simachew Bezabih, Danil S Kaliakin, Alejandro Blanco-González, et al.
Physical Chemistry Chemical Physics : PCCP|February 15, 2021
Solution structure of a europium-nicotianamine complex supports that phytosiderophores bind lanthanidesDanil S Kaliakin, Josiane A Sobrinho, Jorge H S K Monteiro, et al.
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