Computational and Theoretical Chemistry

Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations

Publication date: Available online 13 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Manxi Leng, Yutong Xue, Liang Luo, Xin Chen

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF6

Publication date: Available online 10 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Long Wang, Xiangyu Wang, Yiming Yan, Hao Qiu, Xinnuo Guo, Ju Tang, Fuping Zeng

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Editorial Board

Publication date: October 2023Source: Computational and Theoretical Chemistry, Volume 1228Author(s):

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Understanding the adsorption behavior of C2H3Cl on pristine, Al-, and Ga-doped boron nitride nanosheets

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, Karwan W. Qadir, A. Suvitha

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Fully relativistic study of polyatomic closed-shell E121X3 (X=I, At, Ts) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian

Publication date: Available online 9 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Luiz Guilherme Machado de Macedo, Marina Vidigal Batista, Bianca Maia Pardini Santos, Ricardo Gargano

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Electron Density Analysis of the Ionized States of Watson-Crick GC Base Pair: A Novel Approach to Investigate the Cause of Altered Base Pairing

Publication date: Available online 9 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Md Ashraf Ayub, Animesh Kumar Ojha, Sunil Kumar Srivastava, Pranveer Singh

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Unveiling the antioxidant potential of newly designed Phenylethylamine derivatives through computational chemistry: Significance of acid dissociation constants

Publication date: Available online 9 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Morales-García B. Carolina, Vivier-Bunge Annik, Álvarez-Idaboy J. Raúl, Perez-Gonzalez Adriana

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

The cooperative effect of HX (X = Br, F) acids in CH3SH clusters

Publication date: Available online 9 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Zafer Maşlakcı

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Letícia Santos Braga, Regina Camargo Bevenino, Daniel Henriques Soares Leal, Teodorico Castro Ramalho

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Roles of Bridges on Electronic, Linear and Nonlinear Optical Properties: A Computational Study on Zwitterions with N-Methyl Pyridinium and p-Dicyanomethanide Phenylene

Publication date: Available online 2 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Divya Pant, Sanyasi Sitha

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations

Computational and Theoretical Chemistry

Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF<sub>6</sub>

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Understanding the adsorption behavior of C<sub>2</sub>H<sub>3</sub>Cl on pristine, Al-, and Ga-doped boron nitride nanosheets

Computational and Theoretical Chemistry

Fully relativistic study of polyatomic closed-shell E121X<sub>3</sub> (X=I, At, Ts) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian

Computational and Theoretical Chemistry

Electron Density Analysis of the Ionized States of Watson-Crick GC Base Pair: A Novel Approach to Investigate the Cause of Altered Base Pairing

Computational and Theoretical Chemistry

Unveiling the antioxidant potential of newly designed Phenylethylamine derivatives through computational chemistry: Significance of acid dissociation constants

Computational and Theoretical Chemistry

The cooperative effect of HX (X = Br, F) acids in CH<sub>3</sub>SH clusters

Computational and Theoretical Chemistry

Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene

Computational and Theoretical Chemistry

Roles of Bridges on Electronic, Linear and Nonlinear Optical Properties: A Computational Study on Zwitterions with N-Methyl Pyridinium and <em>p-</em>Dicyanomethanide Phenylene