Search

Theoretical and Computational Chemistry

Working Paper

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Version 1 posted 11 January 2022

435

Downloads

Biological and Medicinal Chemistry

Working Paper

Computational Discovery of Small Drug-like Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease

Alexander M. Andrianov, Yuri V. Kornoushenko, Anna D. Karpenko, Ivan P. Bosko, Alexander Tuzikov

Version 1 posted 12 May 2020

875

Downloads

Theoretical and Computational Chemistry

Review

Machine learning accelerated photodynamics simulations

Jingbai Li, Steven Lopez

Version 1 posted 23 May 2023

426

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

4,605

Downloads

3

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

Nayyereh hatefi, William Smith

Version 1 posted 31 July 2020

267

Downloads

Theoretical and Computational Chemistry

Working Paper

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Dmitrij Rappoport, Alan Aspuru-Guzik

Version 1 posted 22 June 2018

1,374

Downloads

1

Citations

Energy

Working Paper

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

Weixuan Zeng, Ouissam El Bakouri, Dariusz Szczepanik, Hugo Bronstein, Henrik Ottosson

Version 1 posted 05 January 2021

397

Downloads

Organic Chemistry

Working Paper

In-insect synthesis of oxygen-doped molecular nanocarbons

Atsushi Usami, Hideya Kono, Vic Austen, Quan Manh Phung, Hiroki Shudo, Tomoki Kato, Hayato Yamada, Akiko Yagi, Kazuma Amaike, Kazuhiro Fujimoto, Takeshi Yanai, Kenichiro Itami

Version 1 posted 18 April 2024

1,026

Downloads

Energy

Working Paper

Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground State and Excited State Aromaticity Rules

Ouissam El Bakouri, Joshua R. Smith, Henrik Ottosson

Version 2 posted 10 February 2020

1,026

Downloads

Theoretical and Computational Chemistry

Working Paper

An automated method for graph-based chemical space exploration and transition state finding.

Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez

Version 2 posted 02 June 2022

813

Downloads

Refine Search

12 results in quantum chemical calculations in Keywords: quantum chemical calculations

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Computational Discovery of Small Drug-like Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease

Machine learning accelerated photodynamics simulations

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

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Excited State Character of Cibalackrot-Type Compounds Interpreted in Terms of Hückel-Aromaticity: A Rational for Singlet Fission Chromophore Design

In-insect synthesis of oxygen-doped molecular nanocarbons

Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground State and Excited State Aromaticity Rules

An automated method for graph-based chemical space exploration and transition state finding.

12 results in Keywords: quantum chemical calculations