Computational and Theoretical Chemistry

Metal-Fullerene Assisted Adsorption of Dichlorosilane: DFT Assessments

Publication date: Available online 2 September 2022Source: Computational and Theoretical ChemistryAuthor(s): Yang Sun, Jing Zhu, Yuning Chen

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

An examination of the reaction pathways of XO + O → X + O2 (X = Br and I)

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): S. Naskar, G. Nandi, T.K. Ghosh

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Electronic structure of hafnium monocarbide (HfC) and its ion (HfC+)

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): Soumen Bhattacharyya, J.F. Harrison

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

The first principle study of chalcogen bonds, pnicogen bond and their mutual effects in a set of complexes between the triazine with SHF and PH2F ligands

Publication date: Available online 29 August 2022Source: Computational and Theoretical ChemistryAuthor(s): Mahdiyeh Ranjbar, Alireza Nowroozi, Ebrahim Nakhaei

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Intermolecular hydrogen bond and π-π stacking improve electron mobility of phenanthroline-based electron-transporting materials

Publication date: Available online 27 August 2022Source: Computational and Theoretical ChemistryAuthor(s): Zemin Zhang, Zetian Tang, Yu Zhou, Ping Wang, Jianfa Yang, Shan Zhu

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Editorial Board

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s):

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): K. Harismah, S.A. Shahrtash, A.R. Arabi, R. Khadivi, M. Mirzaei, R. Akhavan-Sigari

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Usman Ali, Hanane Etabti, Hafiz Muhammad Rizwan Ahmad, Saud Uz Zafar

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Fast Identification, and Construction of Adsorbate-Adsorbent Geometries for High Throughput Computational Applications: The Automatic Surface Adsorbate Structure Provider (ASAP) Algorithm

Publication date: Available online 26 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Steven A. Wilson, Christopher L. Muhich

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Cory C. Pye, Tinofadzwa Chiome, Barbara L. Goodall

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Metal-Fullerene Assisted Adsorption of Dichlorosilane: DFT Assessments

Computational and Theoretical Chemistry

An examination of the reaction pathways of XO + O → X + O<sub>2</sub> (X = Br and I)

Computational and Theoretical Chemistry

Electronic structure of hafnium monocarbide (HfC) and its ion (HfC<sup>+</sup>)

Computational and Theoretical Chemistry

The first principle study of chalcogen bonds, pnicogen bond and their mutual effects in a set of complexes between the triazine with SHF and PH<sub>2</sub>F ligands

Computational and Theoretical Chemistry

Intermolecular hydrogen bond and π-π stacking improve electron mobility of phenanthroline-based electron-transporting materials

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach

Computational and Theoretical Chemistry

The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis

Computational and Theoretical Chemistry

Fast Identification, and Construction of Adsorbate-Adsorbent Geometries for High Throughput Computational Applications: The Automatic Surface Adsorbate Structure Provider (ASAP) Algorithm

Computational and Theoretical Chemistry

An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion