Last Updated: 09/26/2026
Save publications for later
Sign Up
Not sure about your diagnosis?
Check Your Symptoms
Found 13 publications
Prediction of Atropisomerism for Drug-like Molecules.
Journal: Journal of chemical information and modeling
Published: January 16, 2026
Quantum chemical package Jaguar: A survey of recent developments and unique features.
Journal: The Journal of chemical physics
Published: April 09, 2024
Comment on the Definition and Labeling of pK50.
Journal: Journal of chemical information and modeling
Published: August 21, 2023
Comprehensive evidence implies a higher social cost of CO2.
Journal: Nature
Published: December 23, 2021
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.
Journal: Journal of computer-aided molecular design
Published: June 14, 2020
Generation of Tautomers Using Micro-p Ka's.
Journal: Journal of chemical information and modeling
Published: May 10, 2019
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory.
Journal: Journal of chemical information and modeling
Published: January 23, 2018
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
Journal: Journal of chemical theory and computation
Published: September 29, 2017
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups.
Journal: Journal of chemical theory and computation
Published: December 14, 2016
N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).
Journal: Journal of chemical theory and computation
Published: February 26, 2016
Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited.
Journal: Journal of chemical theory and computation
Published: November 19, 2015
Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.
Journal: Journal of chemical theory and computation
Published: November 18, 2015
Last Updated: 09/26/2026