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M

Maksim Kulichenko

los alamos national laboratory

17H-index
50Paper Count
992Citation Count
Published Papers 19
Publication Date
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Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning
errThe Journal of Physical Chemistry Letters
IF0
err2026-05-27
err0
PREAI
errWilliam Colglazier; Nicholas Lubbers; Sergei Tretiak; Anders M. N. Niklasson; Maksim Kulichenko
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Theoretical Insights into the O4; 5 Edge Spectra in Uranium Compounds Validated by the Experiment
errThe Journal of Physical Chemistry C
IF3.2
err2026-04-11
err0
PREAI
errOmolola Eniodunmo; Maksim Kulichenko; Samuel Greer; Cassandra Gates; Patrick Skrodzki; Harshad Gajapathy; Maksim Y. Livshits; Matthew Carpenter; Benjamin Stein; Pamela Bowlan; Sergei Tretiak
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GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errKulichenko, Maksim; Stanton, Robert M.; Li, Cheng-Han; Lubbers, Nicholas; Tretiak, Sergei; Wall, Michael E.; Negre, Christian F. A.; Finkelstein, Joshua; Niklasson, Anders M. N.
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PYSEQM 2.0: Accelerated Semiempirical Excited-State Calculations on Graphical Processing Units
errJournal of Chemical Theory and Computation
IF5.5
err2025-09-25
err0
PREAI
errVishikh Athavale; Nikita Fedik; William Colglazier; Anders M. N. Niklasson; Maksim Kulichenko; Sergei Tretiak
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Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errLi, Cheng-Han; Kaymak, Mehmet Cagri; Kulichenko, Maksim; Lubbers, Nicholas; Nebgen, Benjamin T.; Tretiak, Sergei; Finkelstein, Joshua; Tabor, Daniel P.; Niklasson, Anders M. N.
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Synergy of semiempirical models and machine learning in computational chemistry
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-09-15
err8
errOAAI
errFedik, Nikita; Nebgen, Benjamin; Lubbers, Nicholas; Barros, Kipton; Kulichenko, Maksim; Li, Ying Wai; Zubatyuk, Roman; Messerly, Richard; Isayev, Olexandr; Tretiak, Sergei
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On the structures and bonding of copper boride nanoclusters, Cu2Bx-(x=5-7)
errSOLID STATE SCIENCES
IF3.3
err2023-08-01
err5
errOAAI
errPozdeev, Anton S.; Chen, Wei-Jia; Kulichenko, Maksim; Choi, Hyun Wook; Boldyrev, Alexander I.; Wang, Lai-Sheng
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NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-07-28
err13
PREAI
errFreixas, Victor M.; Malone, Walter; Li, Xinyang; Song, Huajing; Negrin-Yuvero, Hassiel; Perez-Castillo, Royle; White, Alexander; Gibson, Tammie R.; Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Zhang, Yu; Fedik, Nikita; Kulichenko, Maksim; Messerly, Richard; Mohanam, Luke Nambi; Sharifzadeh, Sahar; Bastida, Adolfo; Mukamel, Shaul; Fernandez-Alberti, Sebastian; Tretiak, Sergei
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Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-10
err1
errOAAI
errKulichenko, Maksim; Barros, Kipton; Lubbers, Nicholas; Fedik, Nikita; Zhou, Guoqing; Tretiak, Sergei; Nebgen, Benjamin; Niklasson, Anders M. N.
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Uncertainty-driven dynamics for active learning of interatomic potentials
errNATURE COMPUTATIONAL SCIENCE
IF18.3
err2023-03-06
err39
errOAAI
errKulichenko, Maksim; Barros, Kipton; Lubbers, Nicholas; Li, Ying Wai; Messerly, Richard; Tretiak, Sergei; Smith, Justin S.; Nebgen, Benjamin
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Extending machine learning beyond interatomic potentials for predicting molecular properties (vol 6, pg 653, 2022)
errNATURE REVIEWS CHEMISTRY
IF51.7
err2022-11-16
err0
errOAAI
errFedik, Nikita; Zubatyuk, Roman; Kulichenko, Maksim; Lubbers, Nicholas; Smith, Justin S.; Nebgen, Benjamin; Messerly, Richard; Li, Ying Wai; Boldyrev, Alexander I.; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei
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Extending machine learning beyond interatomic potentials for predicting molecular properties
errNATURE REVIEWS CHEMISTRY
IF51.7
err2022-08-25
err65
PREAI
errFedik, Nikita; Zubatyuk, Roman; Kulichenko, Maksim; Lubbers, Nicholas; Smith, Justin S.; Nebgen, Benjamin; Messerly, Richard; Li, Ying Wai; Boldyrev, Alexander, I; Barros, Kipton; Isayev, Olexandr; Tretiak, Sergei
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Designing Molecular Electrides from Defective Unit Cells of Cubic Alkaline Earth Oxides
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2021-04-21
err6
PREAI
errKulichenko, Maksim; Utenyshev, Andrey N.; Bozhenko, Konstantin, V
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Bottled spiro-doubly aromatic trinuclear [Pd2Ru]+ complexes
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err17
errOAAI
errKulichenko, Maksim; Fedik, Nikita; Monfredini, Anna; Munoz-Castro, Alvaro; Balestri, Davide; Boldyrev, Alexander I.; Maestri, Giovanni
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σ-Aromaticity in the MoS2 Monolayer
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2020-02-23
err29
PREAI
errKulichenko, Maksim; Boldyrev, Alexander, I
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Expansion of Magnetic Aromaticity Criteria to Multilayer Structures: Magnetic Response and Spherical Aromaticity of Matryoshka-Like Cluster [Sn@Cu12@Sn20]12-
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2020-01-31
err27
PREAI
errKulichenko, Maksim; Fedik, Nikita; Boldyrev, Alexander; Munoz-Castro, Alvaro
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Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon
errCHEMICAL COMMUNICATIONS
IF4.2
err2020-01-01
err56
PREAI
errFedik, Nikita; Kulichenko, Maksim; Steglenko, Dmitriy; Boldyrev, Alexander, I
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High-Resolution Photoelectron Imaging of IrB3-: Observation of a π-Aromatic B3+ Ring Coordinated to a Transition Metal
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2019-05-16
err26
PREAI
errCzekner, Joseph; Cheung, Ling Fung; Kocheril, G. Stephen; Kulichenko, Maksim; Boldyrev, Alexander I.; Wang, Lai-Sheng
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Inorganic Molecular Electride Mg4O3: Structure, Bonding, and Nonlinear Optical Properties
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2019-03-14
err21
PREAI
errKulichenko, Maksim; Fedik, Nikita; Bozhenko, Konstatin, V; Boldyrev, Alexander, I
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Research Directions

No research directions
Co-authors
Cooperation Journals
L
Lai‐Sheng Wang
H-index: 119 · Papers: 810
S
Shaul Mukamel
H-index: 107 · Papers: 1.2K
S
Sergei Tretiak
H-index: 88 · Papers: 737
A
Alexander I. Boldyrev
H-index: 87 · Papers: 558
O
Olexandr Isayev
H-index: 55 · Papers: 274
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