Alexei A. Kananenka

发表

Systematically improvable multiscale solver for correlated electron systems

Emanuel Gull, Alexei A Kananenka, Dominika Zgid, 2014, 1410.5118.

Nonadiabatic Dynamics via the Symmetrical Quasi-Classical Method in the Presence of Anharmonicity.

Jianshu Cao, Chang-Yu Hsieh, Eitan Geva, 2018, The journal of physical chemistry letters.

A comparative study of different machine learning methods for dissipative quantum dynamics

Pavlo O. Dral, A. Ullah, Alexei A. Kananenka, 2022, 2207.02417.

Approximation of Exchange-Correlation Potentials for Orbital-Dependent Functionals

Alexei A. Kananenka, 2013 .

Machine Learning for Vibrational Spectroscopic Maps.

Alexei A Kananenka, Kun Yao, Steven A Corcelli, 2019, Journal of chemical theory and computation.

IR Spectroscopy Can Reveal the Mechanism of K+ Transport in Ion Channels.

M. Zanni, S. Strong, N. J. Hestand, 2019, Biophysical journal.

Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green's Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy.

Alexei A Kananenka, D. Zgid, Tran Nguyen Lan, 2016, Journal of chemical theory and computation.

Fermi resonance in OH-stretch vibrational spectroscopy of liquid water and the water hexamer.

J. Skinner, Alexei A. Kananenka, 2018, The Journal of chemical physics.

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

Alexei A Kananenka, D. Zgid, Alexei A. Kananenka, 2017, Journal of chemical theory and computation.

Efficient Temperature-Dependent Green's Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green's Functions.

Alicia R. Welden, E. Gull, Tran Nguyen Lan, 2016, Journal of chemical theory and computation.

Communication: Towards ab initio self-energy embedding theory in quantum chemistry.

Alexei A Kananenka, Dominika Zgid, Tran Nguyen Lan, 2015, The Journal of chemical physics.

Efficient Temperature-Dependent Green's Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms.

Alexei A Kananenka, Dominika Zgid, Jordan J Phillips, 2015, Journal of chemical theory and computation.

Development and Application of Finite-Temperature Green's Function Methods in Quantum Chemistry

Alexei A Kananenka, Alexei A. Kananenka, 2017 .

Unusually strong hydrogen bond cooperativity in particular (H2O)20 clusters.

Alexei A Kananenka, J. L. Skinner, Alexei A. Kananenka, 2020, Physical chemistry chemical physics : PCCP.

Fractional charge and spin errors in self-consistent Green's function theory.

D. Zgid, J. Phillips, Alexei A. Kananenka, 2015, The Journal of chemical physics.

A comparative study of different methods for calculating electronic transition rates.

Alexei A Kananenka, B. Dunietz, Eitan Geva, 2018, The Journal of chemical physics.

Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method.

Jianshu Cao, Alexei A Kananenka, Eitan Geva, 2016, The journal of physical chemistry letters.

A comparative study of different machine learning methods for dissipative quantum dynamics

Pavlo O. Dral, A. Ullah, Alexei A. Kananenka, 2022, Mach. Learn. Sci. Technol..

QD3SET-1: a database with quantum dissipative dynamics datasets

Pavlo O. Dral, A. Ullah, Alexei A. Kananenka, 2023, Frontiers in Physics.

Convolutional Neural Networks for Long Time Dissipative Quantum Dynamics.

Alexei A Kananenka, Luis E Herrera Rodríguez, Alexei A. Kananenka, 2020, The journal of physical chemistry letters.

Accurate and efficient approximation to the optimized effective potential for exchange.

Ilya G Ryabinkin, Alexei A Kananenka, Viktor N Staroverov, 2013, Physical review letters.

Dephasing and Decoherence in Vibrational and Electronic Line Shapes.

J. Skinner, S. Strong, Alexei A. Kananenka, 2020, The journal of physical chemistry. B.

Combinational Vibration Modes in H2O/HDO/D2O Mixtures Detected Thanks to the Superior Sensitivity of Femtosecond Stimulated Raman Scattering

Alexei A. Kananenka, M. Pastorczak, Samaneh Shahab, 2023, The journal of physical chemistry. B.

Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations.

V. Staroverov, I. G. Ryabinkin, A. Gaiduk, 2013, The Journal of chemical physics.

Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy

M. Ryan, M. Zanni, F. Valiyaveetil, 2023, Journal of the American Chemical Society.

A systematic study of the role of dissipative environment in regulating entanglement and exciton delocalization in the Fenna-Matthews-Olson complex

Alexei A. Kananenka, Luis E. Herrera Rodr'iguez, 2024, 2401.01534.

Water inside the Selectivity Filter of a K+ Ion Channel: Structural Heterogeneity, Picosecond Dynamics, and Hydrogen Bonding

M. Zanni, F. Valiyaveetil, Alexei A. Kananenka, 2024, Journal of the American Chemical Society.

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization.

Alexei A. Kananenka, Kennet J Rueda Espinosa, Alexander A Rusakov, 2023, Journal of chemical theory and computation.

Excited-state symmetry breaking is an ultrasensitive tool for probing microscopic electric fields

Alexei A. Kananenka, Bogdan Dereka, Yevgen M. Poronik, 2024, Chemical science.

A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics.

Luis E Herrera Rodríguez, Alexei A. Kananenka, 2024, The Journal of chemical physics.