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Catalysis

Working Paper

The Source of Proton in the Noyori−Ikariya Reaction

Nikolay V. Tkachenko, Pavel Rublev, Pavel A. Dub

Version 1 posted 22 July 2022

406

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Physical Chemistry

Working Paper

Supramolecular-scaffold-directed two-dimensional assembly of pentacene into a configuration to facilitate singlet fission

Masato Fukumitsu, Tomoya Fukui, Yoshiaki Shoji, Takashi Kajitani, Ramsha Khan, Nikolai Tkachenko, Hayato Sakai, Taku Hasobe, Takanori Fukushima

Version 2 posted 04 April 2024

481

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Theoretical and Computational Chemistry

Working Paper

Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model

Nikolay Tkachenko, Martin Head-Gordon

Version 1 posted 23 August 2024

425

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Energy

Working Paper

One-pot Synthesis of a Visible-light Responsive Carbon Nitride/TiO2 Heterointerface Material for Photoelectrocatalytic Applications

Ingrid F. Silva, Carolina Pulignani, Jokotadeola Odutola, Alexey Galushchinskiy, Ivo F. Texeira, Mark Isaacs, Camilo A. Mesa, Ernesto Scoppola, Albert These, Bolortuya Badamdorj, Miguel Ángel Muñoz-Márquez, Ivo Zizak, Robert Palgrave, Nadezda V. Tarakina, Sixto Gimenez, Christoph Brabec, Julien Bachmann, Emiliano Cortes, Nikolai Tkachenko, Oleksandr Savateev, Pablo Jiménez-Calvo

Version 1 posted 16 October 2023

416

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

Nikolay V. Tkachenko, Yuto Yabuuchi, Kurtis M. Carsch, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Version 1 posted 20 June 2024

392

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2

Citations

Inorganic Chemistry

Working Paper

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, Adrian J. Huang, Yongqiang Cheng, Keith M. Taddei, Eric Novak, Craig M. Brown, Martin Head-Gordon, Jeffrey R. Long

Version 1 posted 19 June 2024

636

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Theoretical and Computational Chemistry

Working Paper

Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model

Nikolay V. Tkachenko, Linus Bjarne Dittmer, Rebecca Tomann, Martin Head-Gordon

Version 1 posted 11 September 2024

681

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Inorganic Chemistry

Working Paper

Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture

Shuoyan Xiong, Alistair Sterling, Nikolay Tkachenko, Rhea-Donna Reyes, Hsinhan Tsai, jaeheon Lee, Yu Chen, Yang Wang, Matthew Dods, David Lu, Ziting Zhu, Jonas Börgel, Jeong Won Kim, Abigail Schmeiser, Junyang Meng, Hiroyasu Furukawa, Aaron Peters, Bryan McCloskey, Jeffrey Reimer, Simon Weston, Martin Head-Gordon, Jeffrey Long

Version 1 posted 14 May 2025

251

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Refine Search

8 results in Nikolai Tkachenko in Authors: Nikolai Tkachenko

The Source of Proton in the Noyori−Ikariya Reaction

Supramolecular-scaffold-directed two-dimensional assembly of pentacene into a configuration to facilitate singlet fission

Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model

One-pot Synthesis of a Visible-light Responsive Carbon Nitride/TiO2 Heterointerface Material for Photoelectrocatalytic Applications

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal–Organic Frameworks for Ambient-Temperature Hydrogen Storage

Smooth dispersion is physically appropriate: Assessing and amending the D4 dispersion model

Mechanistic Studies of Oxidative Degradation in Diamine-Appended Metal–Organic Frameworks Exhibiting Cooperative CO2 Capture

8 results in Authors: Nikolai Tkachenko