Search

6 results in Keywords: Frontier orbitals

Materials Chemistry

CoeffNet: Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

Sudarshan Vijay, Maxwell Venetos, Evan Spotte-Smith, Aaron Kaplan, Mingjian Wen, Kristin Persson

Version 1 posted 21 August 2023

393

Downloads

Theoretical and Computational Chemistry

A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions

Erna Katharina Wieduwilt, Leila Lo Leggio, Erik Donovan Hedegård

Version 1 posted 09 January 2024

222

Downloads

Biological and Medicinal Chemistry

Electric fields imbue enzyme reactivity by aligning active site fragment orbitals

Mark Eberhart, Timothy Wilson, Travis Jones, Anastassia Alexandrova

Version 2 posted 06 September 2024

282

Downloads

Materials Chemistry

Alternative Concept of One-Dimensional Superconductivity – Key Role of Defects Revealed by Quantum Chemical Calculations of Lead Apatite

Georgi Vayssilov, Petko Petkov, Hristiyan Aleksandrov

Version 1 posted 14 August 2023

574

Downloads

2

Citations

Biological and Medicinal Chemistry

In Search for Effective and Safe Drugs Against SARS-CoV-2: Part II] the Role of Selected Salts and Organometallics of Copper, Zinc, Selenium, and Iodine Food Supplements

M. Sabry Abdel-Mottaleb, Yousra Abdel-Mottaleb

Version 1 posted 05 May 2020

1,003

Downloads

1

Citations

Inorganic Chemistry

Modulating the Frontier Orbitals of an Aluminylene for Facile Dearomatization of Inert Arenes

Xin Zhang, Liu Leo Liu

Version 2 posted 29 December 2021

723

Downloads