Publications by authors named "Nikolay Tkachenko"

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Beyond real: alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers.
Nikolay V Tkachenko, Hang Ren, Wendy M Billings, Rebecca Tomann, K Birgitta Whaley

Chem Sci· December 2025

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Synthesis of an Oxo-Bridged Fe(III) Porphyrin(2.1.2.1) Dimer and Its Enhanced Electrocatalytic Oxygen Evolution.
Yuexin Wei, Yuanbo Zhou, Zuyu Zhang, Shihao Liu, Tao Ye, Nikolay V Tkachenko

Inorg Chem· November 2025

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The approximate second order coupled-cluster method based on a size-consistent Brillouin-Wigner partitioning.
Linus Bjarne Dittmer, Nikolay V Tkachenko, Martin Head-Gordon

J Chem Phys· September 2025

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Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal-Organic Frameworks Exhibiting Cooperative CO Capture.
Shuoyan Xiong, Alistair J Sterling, Nikolay V Tkachenko, Rhea-Donna Reyes, Hsinhan Tsai

J Am Chem Soc· July 2025

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Phage Lydia and the Evolution of the Family.
Konstantin Troshin, Nina Sykilinda, Sofia Shuraleva, Anna Tokmakova, Nikolay Tkachenko

Viruses· March 2025

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Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model.
Nikolay V Tkachenko, Martin Head-Gordon

J Chem Theory Comput· November 2024

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High-temperature carbon dioxide capture in a porous material with terminal zinc hydride sites.
Rachel C Rohde, Kurtis M Carsch, Matthew N Dods, Henry Z H Jiang, Alexandra R McIsaac, Nikolay V Tkachenko

Science· November 2024

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Copper complexation of rosarin: formation of bis-copper rosarin and mono-copper linear tridipyrrin complexes.
Xiaojuan Lv, Long Qian, Nikolay V Tkachenko, Tao Zhang, Fengxian Qiu

Dalton Trans· October 2024

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Smooth Dispersion Is Physically Appropriate: Assessing and Amending the D4 Dispersion Model.
Nikolay V Tkachenko, Linus Bjarne Dittmer, Rebecca Tomann, Martin Head-Gordon

J Phys Chem Lett· October 2024

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Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage.
Yuto Yabuuchi, Hiroyasu Furukawa, Kurtis M Carsch, Ryan A Klein, Nikolay V Tkachenko

J Am Chem Soc· August 2024

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Conical Intersections at Interfaces Revealed by Phase-Cycling Interface-Specific Two-Dimensional Electronic Spectroscopy (i2D-ES).
Zhi-Chao Huang-Fu, Nikolay V Tkachenko, Yuqin Qian, Tong Zhang, Jesse B Brown

J Am Chem Soc· July 2024

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Conflicting Aromaticity in Trirhodium(I) Rosarin.
Songlin Xue, Nikolay V Tkachenko, Fan Wu, Xiaojuan Lv, Ningchao Liu

Inorg Chem· June 2024

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Lytic Capsule-Specific Bacteriophages Encoding Polysaccharide-Degrading Enzymes.
Peter V Evseev, Anastasia S Sukhova, Nikolay A Tkachenko, Yuriy P Skryabin, Anastasia V Popova

Viruses· May 2024

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Neural network atomistic potentials for global energy minima search in carbon clusters.
Nikolay V Tkachenko, Anastasiia A Tkachenko, Benjamin Nebgen, Sergei Tretiak, Alexander I Boldyrev

Phys Chem Chem Phys· August 2023

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On the existence of CO microsolvated clusters: a theoretical study.
Pavel Rublev, Nikolay V Tkachenko, Pavel A Dub, Alexander I Boldyrev

Phys Chem Chem Phys· May 2023

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Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene network.
Pavel Rublev, Nikolay V Tkachenko, Alexander I Boldyrev

J Comput Chem· January 2023

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Tinning the carbon: hydrostannanes strike back.
Pavel Rublev, Nikolay V Tkachenko, Anton S Pozdeev, Alexander I Boldyrev

Dalton Trans· December 2022

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Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs.
Dewi Yokelson, Nikolay V Tkachenko, Robert Robey, Ying Wai Li, Pavel A Dub

J Chem Inf Model· May 2022

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Sn: a 2.7 nm naked aromatic tin rod.
Nikolay V Tkachenko, Wei-Xing Chen, Harry W T Morgan, Alvaro Muñoz-Castro, Alexander I Boldyrev

Chem Commun (Camb)· May 2022

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Symmetry collapse due to the presence of multiple local aromaticity in Ge.
Hong-Lei Xu, Nikolay V Tkachenko, Dariusz W Szczepanik, Ivan A Popov, Alvaro Muñoz-Castro

Nat Commun· April 2022

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Superalkali Coated Rydberg Molecules.
Nikolay V Tkachenko, Pavel Rublev, Alexander I Boldyrev, Jean-Marie Lehn

Front Chem· April 2022

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Occurrence of Double Bond in -Aromatic Rings: An Easy Way to Design Doubly Aromatic Carbon-Metal Structures.
Nikolay V Tkachenko, Alvaro Muñoz-Castro, Alexander I Boldyrev

Molecules· November 2021

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DFT Study of Microsolvated [NO·(HO)] ( = 1-12) Clusters and Molecular Dynamics Simulation of Nitrate Solution.
Nikolay V Tkachenko, Anastasiia A Tkachenko, Vladimir A Kulyukin, Alexander I Boldyrev

J Phys Chem A· October 2021

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Corrigendum: [Sn ] -Bridged Mixed-Valence Zn /Zn in {[K ZnSn (ZnMes)] } Inverse Sandwich-Type Cluster Supported by a Zn -Zn Bond.
Hong-Lei Xu, Nikolay V Tkachenko, Alvaro Muñoz-Castro, Alexander I Boldyrev, Zhong-Ming Sun

Angew Chem Int Ed Engl· August 2021

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Ternary aromatic and anti-aromatic clusters derived from the hypho species [SnSb].
Yu-He Xu, Nikolay V Tkachenko, Ivan A Popov, Lei Qiao, Alvaro Muñoz-Castro

Nat Commun· July 2021

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