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Chemical Science
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May 9, 2025
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs
Dylan M Anstine, Roman Zubatyuk, Olexandr Isayev
Science Advances
|
August 27, 2019
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk, Justin S Smith, Jerzy Leszczynski, et al.
Journal of Chemical Theory and Computation
|
April 24, 2025
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules
Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, et al.
Journal of Molecular Modeling
|
September 27, 2017
d(A)<sub>3</sub>d(T)<sub>3</sub> and d(G)<sub>3</sub>d(C)<sub>3</sub> B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics
Leonid Gorb, Tatiana A Zubatiuk, Roman Zubatyuk, et al.
Nature Communications
|
December 3, 2021
Artificial intelligence-enhanced quantum chemical method with broad applicability
Peikun Zheng, Roman Zubatyuk, Wei Wu, et al.
Journal of Chemical Theory and Computation
|
February 14, 2026
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements
Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk, et al.
Nature Communications
|
August 12, 2021
Teaching a neural network to attach and detach electrons from molecules
Roman Zubatyuk, Justin S Smith, Benjamin T Nebgen, et al.
Acta Crystallographica. Section E, Structure Reports Online
|
November 6, 2012
Tetra-kis(μ(2)-cyanido-κ(2)C:N)dicyanido-tetra-kis-[tris-(2-amino-eth-yl)amine-κ(3)N,N',N'',N''']tetra-copper(II)iron(II) bis[pentacyanidonitrosoferrate(II)] hexahydrate
Olesia V Kozachuk, Julia A Rusanova, Oksana V Nesterova, et al.
Journal of Chemical Theory and Computation
|
June 17, 2020
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
Christian Devereux, Justin S Smith, Kate K Huddleston, et al.
Angewandte Chemie (International Ed. in English)
|
December 16, 2025
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry
Bhupalee Kalita, Roman Zubatyuk, Dylan M Anstine, et al.
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Search research articles
Search
Showing results (1-10 of 22) with videos related to
Sort By:
Page
of 3
Chemical Science
|
May 9, 2025
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs
Dylan M Anstine, Roman Zubatyuk, Olexandr Isayev
Science Advances
|
August 27, 2019
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk, Justin S Smith, Jerzy Leszczynski, et al.
Journal of Chemical Theory and Computation
|
April 24, 2025
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules
Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, et al.
Journal of Molecular Modeling
|
September 27, 2017
d(A)<sub>3</sub>d(T)<sub>3</sub> and d(G)<sub>3</sub>d(C)<sub>3</sub> B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics
Leonid Gorb, Tatiana A Zubatiuk, Roman Zubatyuk, et al.
Nature Communications
|
December 3, 2021
Artificial intelligence-enhanced quantum chemical method with broad applicability
Peikun Zheng, Roman Zubatyuk, Wei Wu, et al.
Journal of Chemical Theory and Computation
|
February 14, 2026
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements
Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk, et al.
Nature Communications
|
August 12, 2021
Teaching a neural network to attach and detach electrons from molecules
Roman Zubatyuk, Justin S Smith, Benjamin T Nebgen, et al.
Acta Crystallographica. Section E, Structure Reports Online
|
November 6, 2012
Tetra-kis(μ(2)-cyanido-κ(2)C:N)dicyanido-tetra-kis-[tris-(2-amino-eth-yl)amine-κ(3)N,N',N'',N''']tetra-copper(II)iron(II) bis[pentacyanidonitrosoferrate(II)] hexahydrate
Olesia V Kozachuk, Julia A Rusanova, Oksana V Nesterova, et al.
Journal of Chemical Theory and Computation
|
June 17, 2020
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
Christian Devereux, Justin S Smith, Kate K Huddleston, et al.
Angewandte Chemie (International Ed. in English)
|
December 16, 2025
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry
Bhupalee Kalita, Roman Zubatyuk, Dylan M Anstine, et al.
Page
of 3