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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Tim Stauch, Romit Chakraborty, Martin Head-Gordon

Version 1 posted 29 August 2019

509

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Materials Chemistry

Review

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

449

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Physical Chemistry

Working Paper

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

Justin Talbot, Romit Chakraborty, Hengyuan Shen, Martin Head-Gordon

Version 1 posted 23 May 2023

354

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Inorganic Chemistry

Working Paper

Observation of an Intermediate to H2 Binding in a Metal–organic Framework

Brandon R. Barnett, Hayden A. Evans, Gregory M. Su, Henry Z. H. Jiang, Romit Chakraborty, Didier Banyeretse, Tyler Hartman, Madison Martinez, Benjamin A. Trump, Jacob Tarver, Matthew Dods, Lena M. Funke, Jonas Börgel, Jeffrey A. Reimer, Walter S. Drisdell, Katherine Hurst, Thomas Gennett, Stephen A. FitzGerald, Craig M. Brown, Martin Head-Gordon, Jeffrey R. Long

Version 2 posted 23 June 2021

854

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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

620

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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

305

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Analytical Chemistry

Working Paper

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

Lena M. Funke, Romit Chakraborty, Kurtis M. Carsch, Martin Head-Gordon, Jeffrey R. Long, Jeffrey A. Reimer

Version 1 posted 25 January 2023

302

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Refine Search

7 results in Romit Chakraborty in Authors: Romit Chakraborty

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

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

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

Observation of an Intermediate to H2 Binding in a Metal–organic Framework

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

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

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

7 results in Authors: Romit Chakraborty