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Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Version 1 posted 02 July 2020

1,017

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2

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Theoretical and Computational Chemistry

Working Paper

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

James Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel

Version 1 posted 12 December 2019

1,096

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1

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Theoretical and Computational Chemistry

Working Paper

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill

Version 1 posted 05 March 2020

1,666

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3

Citations

Earth, Space, and Environmental Chemistry

Working Paper

Observed in-plume gaseous elemental mercury depletion suggests significant mercury scavenging by volcanic aerosols

Alkuin Koenig, Olivier Magand, Clemence Rose, Andrea Di Muro, Yuzo Miyazaki, Aurelie Colomb, Matti Rissanen, Christopher Lee, Theodore Koenig, Rainer Volkamer, Jerome Brioude, Bert Verreyken, Tjarda Roberts, Brock Edwards, Karine Sellegri, Santiago Arellano, Philippe Kowalski, Alessandro Aiuppa, Jeroen Sonke, Aurélien Dommergue

Version 1 posted 04 May 2023

215

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Catalysis

Working Paper

Exploring Cuneanes as Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rear-rangements from Cubanes

Jeong-Yu Son, Santeri Aikonen, Nathan Morgan, Alexander Harmata, Jesse Sabatini, Rosario Sausa, Edward Byrd, Daniel Ess, Robert Paton, Corey Stephenson

Version 1 posted 24 January 2023

1,395

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Polymer Science

Working Paper

A scalable and continuous access to pure cyclic polymers enabled by quarantined heterogeneous catalysts

Ki-Young Yoon, Jinkyung Noh, Quan Gan, Julian Edwards, Robert Tuba, Tae-Lim Choi, Robert Grubbs

Version 1 posted 06 October 2021

927

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1

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Theoretical and Computational Chemistry

Working Paper

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

Nathaniel Thomas, Sweekrit Bhatnagar, Avirral Agarwal, Anya Iyer, Niranjana Sankar, Manav Bhargava, Spencer Ye, Edwin Li, Ritam Nandi, Edward Njoo, Robert Downing

Version 1 posted 03 October 2023

235

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Organic Chemistry

Working Paper

Free-Radical Deoxygenative Amination of Alcohols via Copper Metallaphotoredox Catalysis

William P. Carson II, Artem V. Tsymbal, Robert W. Pipal, Grant A. Edwards, Joseph R. Martinelli, Albert Cabré, David W. C. MacMillan

Version 1 posted 02 February 2024

1,986

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Organic Chemistry

Working Paper

Driving Aspirational Process Mass Intensity Using SMART-PMI and Innovative Chemistry

Edward Sherer, Ansuman Bagchi, Birgit Kosjek, Kevin Maloney, Zhengwei Peng, Sandra Robaire, Robert Sheridan, Essam Metwally, Louis-Charles Campeau

Version 2 posted 26 April 2022

715

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Theoretical and Computational Chemistry

Working Paper

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller

Version 1 posted 15 April 2022

1,027

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3

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15 results in Edward Roberts in Authors: Edward Roberts

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Observed in-plume gaseous elemental mercury depletion suggests significant mercury scavenging by volcanic aerosols

Exploring Cuneanes as Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rear-rangements from Cubanes

A scalable and continuous access to pure cyclic polymers enabled by quarantined heterogeneous catalysts

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

Free-Radical Deoxygenative Amination of Alcohols via Copper Metallaphotoredox Catalysis

Driving Aspirational Process Mass Intensity Using SMART-PMI and Innovative Chemistry

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

15 results in Authors: Edward Roberts