Search

Inorganic Chemistry

Working Paper

A Computational Survey of Semiconductors for Power Electronics

Prashun Gorai, Robert McKinney, Nancy Haegel, Andriy Zakutayev, Vladan Stevanovic

Version 1 posted 16 May 2019

758

Downloads

Organic Chemistry

Working Paper

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

Sina Chiniforoush, Christopher J. Cramer

Version 1 posted 17 December 2018

753

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

The Missing Label Problem: Addressing False Assumptions Improves Ligand-Based Virtual Screening

Lewis Martin, Michael Bowen

Version 1 posted 04 September 2019

504

Downloads

Theoretical and Computational Chemistry

Working Paper

A New Computational Interface for Catalysis

Pavlo Kravchenko, Craig Plaisance, David Hibbitts

Version 4 posted 12 July 2019

2,700

Downloads

3

Citations

Materials Science

Working Paper

A Highly Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units and its Anisotropic Dynamic Responses Exhibited During Guest Removal and Single Crystal Coordinated Solvent Exchange

Elliot J Carrington, Rémi Pétuya, Rebecca K Hylton, Yong Yan, Dmytro Antypov, George Darling, Matthew Dyer, Neil G Berry, Alexandros P Katsoulidis, Matthew J Rosseinsky

Version 1 posted 30 April 2019

723

Downloads

Materials Chemistry

Working Paper

SAM (self-assembled monolayer)-based Photocatalytic Chip from Immobilized Polytriazoles

debasis samanta, P Ramar, V Raghavendra, P Murugan

Version 3 posted 10 March 2022

1,426

Downloads

Biological and Medicinal Chemistry

Working Paper

Evaluating the use of absolute binding free energy in the fragment optimization process.

Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Biggin

Version 3 posted 02 February 2022

1,978

Downloads

Theoretical and Computational Chemistry

Working Paper

Challenges of Absolute Binding Free Energies for Membrane Exposed Binding Pockets

Charlie Cook, Irfan Alibay, Nithishwer Anand Mouroug, Ewa Chudyk, Ron Knegtel, Philip Biggin

Version 1 posted 13 August 2024

246

Downloads

Organic Chemistry

Working Paper

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik

Version 2 posted 08 February 2024

592

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Simulations of DNA-coordinated light emission vs. intramolecular electron transfer: electron donor-acceptor systems with benzo[a]pyrene derivatives

Widana Kaushalya, Alice Walker

Version 1 posted 30 August 2023

73

Downloads

Refine Search

22 results in computational in Keywords: computational

A Computational Survey of Semiconductors for Power Electronics

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

The Missing Label Problem: Addressing False Assumptions Improves Ligand-Based Virtual Screening

A New Computational Interface for Catalysis

A Highly Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units and its Anisotropic Dynamic Responses Exhibited During Guest Removal and Single Crystal Coordinated Solvent Exchange

SAM (self-assembled monolayer)-based Photocatalytic Chip from Immobilized Polytriazoles

Evaluating the use of absolute binding free energy in the fragment optimization process.

Challenges of Absolute Binding Free Energies for Membrane Exposed Binding Pockets

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Simulations of DNA-coordinated light emission vs. intramolecular electron transfer: electron donor-acceptor systems with benzo[a]pyrene derivatives

22 results in Keywords: computational