Search

Theoretical and Computational Chemistry

Working Paper

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

Vinicius Cruzeiro, Gustavo Troiano Feliciano, Adrian Roitberg

Version 1 posted 03 February 2020

449

Downloads

Theoretical and Computational Chemistry

Working Paper

Discovering a Transferable Charge Assignment Model Using Machine Learning

Andrew E. Sifain, Nicholas Lubbers, Benjamin T. Nebgen, Justin S. Smith, Andrey Y. Lokhov, Olexandr Isayev, Adrian E. Roitberg, Kipton Barros, Sergei Tretiak

Version 1 posted 22 June 2018

1,417

Downloads

Organic Chemistry

Working Paper

Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.

Subhadip De, Breanna Tomiczek, Yinuo Yang, Kenneth Ko, Ion Ghivirga, Adrian Roitberg, Alexander Grenning

Version 1 posted 10 January 2022

645

Downloads

1

Citations

Organic Chemistry

Working Paper

Total Synthesis of Axially-Chiral Cannabinols: A New Platform for Cannabinoid-Based Drug Discovery

Primali Navaratne, Jenny Wilkerson, Kavindri Ranasinghe, Evgeniya Semenova, Lance McMahon, Adrian Roitberg, Ion Ghivirga, Alex Grenning

Version 1 posted 13 November 2019

1,187

Downloads

Theoretical and Computational Chemistry

Working Paper

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Justin S. Smith, Roman Zubatyuk, Benjamin T. Nebgen, Nicholas Lubbers, Kipton Barros, Adrian Roitberg, Olexandr Isayev, Sergei Tretiak

Version 2 posted 28 April 2020

1,752

Downloads

Theoretical and Computational Chemistry

Working Paper

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Juan Santiago Grassano, Jonathan Alexis Semelak, Ignacio Javier Pickering, Roitberg Adrian, Mariano Camilo Gonzalez Lebrero, Estrin Dario Ariel

Version 1 posted 22 November 2023

341

Downloads

Theoretical and Computational Chemistry

Working Paper

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian Roitberg

Version 2 posted 14 June 2019

4,618

Downloads

3

Citations

Biological and Medicinal Chemistry

Working Paper

Rationalizing the pH-Activity Response for Escherichia Coli’s Glycinamide Ribonucleotidetransformylase Through Computational Methods

Adrian Roitberg, Pancham Lal Gupta

Version 1 posted 12 April 2019

786

Downloads

Organic Chemistry

Working Paper

Construction of vicinal 4°/3°-carbons via reductive Cope rearrangement

Kristin Sobie, Matthew Albritton, Yinuo Yang, Mariana Alves, Adrian Roitberg, Alexander Grenning

Version 1 posted 25 October 2021

364

Downloads

Theoretical and Computational Chemistry

Working Paper

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Christian Devereux, Justin Smith, Kate Davis, Kipton Barros, Roman Zubatyuk, Olexandr Isayev, Adrian Roitberg

Version 1 posted 07 February 2020

2,729

Downloads

2

Citations

Refine Search

15 results in Roitberg Adrian in Authors: Roitberg Adrian

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

Discovering a Transferable Charge Assignment Model Using Machine Learning

Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.

Total Synthesis of Axially-Chiral Cannabinols: A New Platform for Cannabinoid-Based Drug Discovery

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Rationalizing the pH-Activity Response for Escherichia Coli’s Glycinamide Ribonucleotidetransformylase Through Computational Methods

Construction of vicinal 4°/3°-carbons via reductive Cope rearrangement

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

15 results in Authors: Roitberg Adrian