Publications by authors named "Gautam D Stroscio"

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An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics.
Gautam D Stroscio, Cong Huy Pham, Thomas A Niehaus, Nir Goldman

J Chem Theory Comput· May 2025

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Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges.
Gautam D Stroscio, Nir Goldman

J Phys Chem A· January 2025

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Competitive Valerate Binding Enables RuO-Mediated Butene Electrosynthesis in Water.
Špela Kunstelj, Andrea Darù, Arturo Sauza-de la Vega, Gautam D Stroscio, Emma Edwards

J Am Chem Soc· July 2024

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Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal-Organic Frameworks.
Ali H Alawadhi, Saumil Chheda, Gautam D Stroscio, Zichao Rong, Daria Kurandina

J Am Chem Soc· January 2024

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A Porous Crystalline Nitrone-Linked Covalent Organic Framework.
Daria Kurandina, Banruo Huang, Wentao Xu, Nikita Hanikel, Andrea Darù, Gautam D Stroscio

Angew Chem Int Ed Engl· September 2023

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Elucidating Actinide-Pertechnetate and Actinide-Perrhenate Bonding via a Family of Th-TcO and Th-ReO Frameworks and Solutions.
Mohammad Shohel, Jenna Bustos, Gautam D Stroscio, Arup Sarkar, May Nyman

Inorg Chem· July 2023

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Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal-Organic Frameworks.
Zhihengyu Chen, Gautam D Stroscio, Jian Liu, Zhiyong Lu, Joseph T Hupp

J Am Chem Soc· January 2023

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Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits.
Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D Stroscio, Arup Sarkar, Donald G Truhlar

JACS Au· September 2022

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Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings.
Gautam D Stroscio, Chen Zhou, Donald G Truhlar, Laura Gagliardi

J Phys Chem A· June 2022

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Multireference Description of Nickel-Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis.
David A Cagan, Gautam D Stroscio, Alexander Q Cusumano, Ryan G Hadt

J Phys Chem A· December 2020

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Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes.
Gautam D Stroscio, Martin Srnec, Ryan G Hadt

Inorg Chem· July 2020

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Quantifying Entatic States in Photophysical Processes: Applications to Copper Photosensitizers.
Gautam D Stroscio, Ryan D Ribson, Ryan G Hadt

Inorg Chem· December 2019

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