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Alexei Kananenka
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Systematically improvable multiscale solver for correlated electron systems
AA Kananenka, E Gull, D Zgid
Physical Review B 91 (12), 121111, 2015
1132015
Communication: Towards ab initio self-energy embedding theory in quantum chemistry
TN Lan, AA Kananenka, D Zgid
The Journal of chemical physics 143 (24), 2015
1042015
Fermi resonance in OH-stretch vibrational spectroscopy of liquid water and the water hexamer
AA Kananenka, JL Skinner
The Journal of Chemical Physics 148 (24), 2018
1022018
Accurate and efficient approximation to the optimized effective potential for exchange
IG Ryabinkin, AA Kananenka, VN Staroverov
Physical Review Letters 111 (1), 013001, 2013
732013
Machine learning for vibrational spectroscopic maps
AA Kananenka, K Yao, SA Corcelli, JL Skinner
Journal of Chemical Theory and Computation 15 (12), 6850-6858, 2019
722019
Rigorous ab initio quantum embedding for quantum chemistry using Green’s function theory: Screened interaction, nonlocal self-energy relaxation, orbital basis, and chemical …
T Nguyen Lan, AA Kananenka, D Zgid
Journal of Chemical Theory and Computation 12 (10), 4856-4870, 2016
662016
Accurate long-time mixed quantum-classical Liouville dynamics via the transfer tensor method
AA Kananenka, CY Hsieh, J Cao, E Geva
The journal of physical chemistry letters 7 (23), 4809-4814, 2016
622016
Efficient temperature-dependent Green’s function methods for realistic systems: Using cubic spline interpolation to approximate Matsubara Green’s functions
AA Kananenka, AR Welden, TN Lan, E Gull, D Zgid
Journal of chemical theory and computation 12 (5), 2250-2259, 2016
522016
Efficient temperature-dependent Green’s functions methods for realistic systems: Compact grids for orthogonal polynomial transforms
AA Kananenka, JJ Phillips, D Zgid
Journal of chemical theory and computation 12 (2), 564-571, 2016
522016
Fractional charge and spin errors in self-consistent Green’s function theory
JJ Phillips, AA Kananenka, D Zgid
The Journal of chemical physics 142 (19), 2015
502015
Convolutional neural networks for long time dissipative quantum dynamics
LE Herrera Rodríguez, AA Kananenka
The Journal of Physical Chemistry Letters 12 (9), 2476-2483, 2021
492021
Nonadiabatic dynamics via the symmetrical quasi-classical method in the presence of anharmonicity
AA Kananenka, CY Hsieh, J Cao, E Geva
The Journal of Physical Chemistry Letters 9 (2), 319-326, 2018
442018
Efficient construction of exchange and correlation potentials by inverting the Kohn–Sham equations
AA Kananenka, SV Kohut, AP Gaiduk, IG Ryabinkin, VN Staroverov
The Journal of Chemical Physics 139 (7), 2013
412013
Unusually strong hydrogen bond cooperativity in particular (H 2 O) 20 clusters
AA Kananenka, JL Skinner
Physical Chemistry Chemical Physics 22 (32), 18124-18131, 2020
282020
A comparative study of different methods for calculating electronic transition rates
AA Kananenka, X Sun, A Schubert, BD Dunietz, E Geva
The Journal of Chemical Physics 148 (10), 2018
282018
A comparative study of different machine learning methods for dissipative quantum dynamics
LEH Rodríguez, A Ullah, KJR Espinosa, PO Dral, AA Kananenka
Machine Learning: Science and Technology 3 (4), 045016, 2022
262022
IR spectroscopy can reveal the mechanism of K+ transport in ion channels
SE Strong, NJ Hestand, AA Kananenka, MT Zanni, JL Skinner
Biophysical Journal 118 (1), 254-261, 2020
232020
OH-Stretch Raman Multivariate Curve Resolution Spectroscopy of HOD/H2O Mixtures
AA Kananenka, NJ Hestand, JL Skinner
The Journal of Physical Chemistry B 123 (24), 5139-5146, 2019
172019
Combining density functional theory and Green’s function theory: Range-separated, nonlocal, dynamic, and orbital-dependent hybrid functional
AA Kananenka, D Zgid
Journal of Chemical Theory and Computation 13 (11), 5317-5331, 2017
142017
Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy
MJ Ryan, L Gao, FI Valiyaveetil, MT Zanni, AA Kananenka
Journal of the American Chemical Society 145 (33), 18529-18537, 2023
122023
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Artículos 1–20