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Quantum Chemical Modeling of Hydrogen Binding in Metal--Organic Frameworks: Validation, Insight, Predictions and Challenges.

Romit Chakraborty, Justin Talbot, Hengyuan Shen, Yuto Yabuuchi, Kurtis Carsch, Henry Z. H. Jiang, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Version 1 posted 09 November 2023

390

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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

511

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Materials Science

Working Paper

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Matthew Witman, Sanliang Ling, Vitalie Stavila, Pavithra Wijeratne, Hiroyasu Furukawa, Mark Allendorf

Version 1 posted 27 August 2020

377

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Earth, Space, and Environmental Chemistry

Working Paper

Iron Detection and Remediation with a Functionalized Porous Polymer Applied to Environmental Water Samples

Sumin Lee, Adam Uliana, Mercedes Taylor, Khetpakorn Chakarawet, Siva Bandaru, Sheraz Gul, Jun Xu, Cheri Ackerman, Ruchira Chatterjee, Hiroyasu Furukawa, Jeffrey A. Reimer, Junko Yano, Ashok Gadgil, Gary Long, Fernande Grandjean, Jeffrey R. Long, Christopher Chang

Version 1 posted 19 April 2019

535

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Energy

Working Paper

Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework

Romit Chakraborty, Kurtis M. Carsch, David E. Jaramillo, Yuto Yabuuchi, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon

Version 1 posted 21 September 2022

297

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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

260

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2

Citations

Inorganic Chemistry

Working Paper

Selective Adsorption of Oxygen from Humid Air in a Metal–Organic Framework with Trigonal Pyramidal Copper(I) Sites

Kurtis Carsch, Adrian Huang, Matthew Dods, Surya Parker, Rachel Rohde, Henry Jiang, Yuto Yabuuchi, Sarah Karstens, Hyunchul Kwon, Romit Chakraborty, Karen Bustillo, Katie Meihaus, Hiroyasu Furukawa, Andrew Minor, Martin Head-Gordon, Jeffrey Long

Version 1 posted 05 October 2023

606

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Theoretical and Computational Chemistry

Working Paper

Machine Learning-Assisted Design of Metal–Organic Frameworks for Hydrogen Storage: A High-Throughput Screening and Experimental Approach

Wan-Tae Kim, Weon-Gyu Lee, Hong-Eun An, Hiroyasu Furukawa, WooSeok Jeong, Sung-Chul Kim, Jeffrey Long, Sohee Jeong, Jung-Hoon Lee

Version 1 posted 24 October 2024

232

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8 results in Hiroyasu Furukawa in Authors: Hiroyasu Furukawa

Quantum Chemical Modeling of Hydrogen Binding in Metal--Organic Frameworks: Validation, Insight, Predictions and Challenges.

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

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Iron Detection and Remediation with a Functionalized Porous Polymer Applied to Environmental Water Samples

Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework

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

Selective Adsorption of Oxygen from Humid Air in a Metal–Organic Framework with Trigonal Pyramidal Copper(I) Sites

Machine Learning-Assisted Design of Metal–Organic Frameworks for Hydrogen Storage: A High-Throughput Screening and Experimental Approach

8 results in Authors: Hiroyasu Furukawa