Search

6 results in Keywords: HOMO

Theoretical and Computational Chemistry

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,103

Downloads

1

Citations

Theoretical and Computational Chemistry

Physics-Inspired Machine Learning of Localized Intensive Properties

Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T. Margraf

Version 1 posted 21 February 2023

467

Downloads

Theoretical and Computational Chemistry

Data-driven design of porphyrin photocatalysts using deep transfer learning from quantum chemical databases

An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun-Fang Yang, Keke Wang, Yuan-Bin She

Version 1 posted 15 November 2022

253

Downloads

Theoretical and Computational Chemistry

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

252

Downloads

Theoretical and Computational Chemistry

Structural and Electronic Characterization of m-Fluoroaniline and m-Iodoaniline: A Density Functional Theory Study

Yavuz Ekincioğlu, Abdullah KEPCEOĞLU

Version 1 posted 10 May 2023

99

Downloads

Physical Chemistry

Comparative DFT Studies of Optoelectronic Properties of MTPA Derivatives

Pemela Ubaldo, Lichang Wang

Version 1 posted 08 October 2024

40

Downloads