Search

Categories

Materials Science

(1)

Physical Chemistry

(3)

Polymer Science

(1)

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(3)

Last 3 years

(1)

Keywords

Quantum chemistry calculations

Authors

4 results in Keywords: Quantum chemistry calculations

Physical Chemistry

Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters

Version 1 posted 25 November 2020

307

Downloads

Theoretical and Computational Chemistry

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

Version 1 posted 23 October 2020

797

Downloads

Physical Chemistry

Multi-type Electronic Interactions in Precursor Solutions of Molecular Doped P3HT Polymer

Vandana Tiwari, Xin Li, Zheng Li, Ian Jacobs, Hong-Guang Duan, Henning Sirringhaus, R. J. Dwayne Miller, Ajay Jha

Version 1 posted 21 July 2023

310

Downloads

Theoretical and Computational Chemistry

Photophysical property and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 2, 4, and 6): Focusing on the effect of carbonyl (-CO) groups

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Haowei Wang, Weiwei Xiong

Version 1 posted 20 September 2021

292

Downloads