Art D Bochevarov

12PUBLICATIONS

28CO-AUTHORS

Data structures and algorithmsComputational chemistryStructural properties of condensed matterProgramming languagesFree radical chemistry

Get your video featured.

Publish with JoVE

Get your video featured.

Publish with JoVE

Publications (12)

Sort by Publication Date:

|Oct 01, 2026

Machine Learning Approach to Estimating Wall-Clock Times and Assigning Resources for a Wide Variety of Quantum Chemical Calculations.

|Jan 16, 2026

Prediction of Atropisomerism for Drug-like Molecules.

Ty Balduf, Philip A Gerken, Mee Y Shelley

|Sep 26, 2025

CSMILES: A Compact, Human-Readable SMILES Extension for Conformations.

James W Furness, Kevin B Moore, Art Bochevarov

|Aug 02, 2024

Quantum chemical package Jaguar: A survey of recent developments and unique features.

Yixiang Cao, Ty Balduf, Michael D Beachy

|Dec 12, 2023

Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase.

Daniel S Levine, Leif D Jacobson, Art D Bochevarov

|Aug 21, 2023

Comment on the Definition and Labeling of pK50.

Mark A Watson, Ryne C Johnston, Art Bochevarov

Pageof 2

Frequent Collaborators

Richard A Friesner

Leif D Jacobson

Haifeng Tang

Sathesh Bhat

Jeffery A Bell

Robert J Skene

Ryne C Johnston

Abba E Leffler

Guangqi Li

Benjamin Rudshteyn

Frequent Collaborators

Richard A Friesner

Leif D Jacobson

Haifeng Tang

Sathesh Bhat