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Chemical Science
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June 24, 2021
"Bottled" spiro-doubly aromatic trinuclear [Pd<sub>2</sub>Ru]<sup>+</sup> complexes
Maksim Kulichenko, Nikita Fedik, Anna Monfredini, et al.
The Journal of Physical Chemistry. A
|
May 20, 2021
Double σ-Aromaticity in a Planar Zinc-Doped Gold Cluster: Au<sub>9</sub>Zn<sup></sup>
Maksim Kulichenko, Wei-Jia Chen, Yang-Yang Zhang, et al.
Journal of Chemical Theory and Computation
|
May 10, 2023
Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers, et al.
Nature Computational Science
|
January 4, 2024
Uncertainty-driven dynamics for active learning of interatomic potentials
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers, et al.
The Journal of Physical Chemistry. A
|
August 2, 2021
Photoelectron Spectroscopy of Size-Selected Bismuth-Boron Clusters: BiB<sub></sub><sup>-</sup> (<i>n</i> = 6-8)
Wei-Jia Chen, Maksim Kulichenko, Hyun Wook Choi, et al.
The Journal of Physical Chemistry. A
|
May 26, 2023
Photoelectron Spectroscopy and Theoretical Study of Di-Copper-Boron Clusters: Cu<sub>2</sub>B<sub>3</sub><sup>-</sup> and Cu<sub>2</sub>B<sub>4</sub><sup></sup>
Anton S Pozdeev, Wei-Jia Chen, Hyun Wook Choi, et al.
The Journal of Physical Chemistry Letters
|
July 1, 2021
The Rise of Neural Networks for Materials and Chemical Dynamics
Maksim Kulichenko, Justin S Smith, Benjamin Nebgen, et al.
The Journal of Chemical Physics
|
September 15, 2023
Synergy of semiempirical models and machine learning in computational chemistry
Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, et al.
Journal of Chemical Theory and Computation
|
March 14, 2025
Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential
Cheng-Han Li, Mehmet Cagri Kaymak, Maksim Kulichenko, et al.
Journal of Chemical Theory and Computation
|
October 27, 2025
GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry
Maksim Kulichenko, Robert M Stanton, Cheng-Han Li, et al.
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Search research articles
Search
Showing results (11-20 of 23) with videos related to
Sort By:
Page
of 3
Chemical Science
|
June 24, 2021
"Bottled" spiro-doubly aromatic trinuclear [Pd<sub>2</sub>Ru]<sup>+</sup> complexes
Maksim Kulichenko, Nikita Fedik, Anna Monfredini, et al.
The Journal of Physical Chemistry. A
|
May 20, 2021
Double σ-Aromaticity in a Planar Zinc-Doped Gold Cluster: Au<sub>9</sub>Zn<sup></sup>
Maksim Kulichenko, Wei-Jia Chen, Yang-Yang Zhang, et al.
Journal of Chemical Theory and Computation
|
May 10, 2023
Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers, et al.
Nature Computational Science
|
January 4, 2024
Uncertainty-driven dynamics for active learning of interatomic potentials
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers, et al.
The Journal of Physical Chemistry. A
|
August 2, 2021
Photoelectron Spectroscopy of Size-Selected Bismuth-Boron Clusters: BiB<sub></sub><sup>-</sup> (<i>n</i> = 6-8)
Wei-Jia Chen, Maksim Kulichenko, Hyun Wook Choi, et al.
The Journal of Physical Chemistry. A
|
May 26, 2023
Photoelectron Spectroscopy and Theoretical Study of Di-Copper-Boron Clusters: Cu<sub>2</sub>B<sub>3</sub><sup>-</sup> and Cu<sub>2</sub>B<sub>4</sub><sup></sup>
Anton S Pozdeev, Wei-Jia Chen, Hyun Wook Choi, et al.
The Journal of Physical Chemistry Letters
|
July 1, 2021
The Rise of Neural Networks for Materials and Chemical Dynamics
Maksim Kulichenko, Justin S Smith, Benjamin Nebgen, et al.
The Journal of Chemical Physics
|
September 15, 2023
Synergy of semiempirical models and machine learning in computational chemistry
Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, et al.
Journal of Chemical Theory and Computation
|
March 14, 2025
Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential
Cheng-Han Li, Mehmet Cagri Kaymak, Maksim Kulichenko, et al.
Journal of Chemical Theory and Computation
|
October 27, 2025
GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry
Maksim Kulichenko, Robert M Stanton, Cheng-Han Li, et al.
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of 3