Computational and Theoretical Chemistry

Molecular structure and excitation characteristics of DHR under different external electric fields

Publication date: Available online 16 July 2022Source: Computational and Theoretical ChemistryAuthor(s): ShiQuan Wu, LiMin Lu, Li Li, Bin Shi, TianYu Tang, XianHao Zhao, XiaoNan Wei, YanLin Tang

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

Computational and Theoretical Chemistry

Mechanistic aspects of the Diels-Alder reaction between (E)-N-benzylidene-2,2-difluoro-1-phenylethenamine and 2-vinyl pyridine: a Molecular Electron Density Theory study

Publication date: Available online 16 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Mousa Soleymani

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

Computational and Theoretical Chemistry

Analysis of the sidechain structures of amino acids and peptides and a deduced method for the efficient search of peptide conformations

Publication date: Available online 16 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Bowen Yuan, Xiao Ru, Zijing Lin

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

Computational and Theoretical Chemistry

Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: a DFT study

Publication date: Available online 16 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Állefe Barbosa Cruz, Raimundo Francisco de Carvalho, Thiago Soares Silva, Renato de Almeida Sarmento, Grasiele Soares Cavallini, Douglas Henrique P…

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

Computational and Theoretical Chemistry

Ab initio approaches for <math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si100.svg” class=”math”><mrow><msubsup><mrow><mi mathvariant=”normal”>N</mi></mrow><mrow><mn>2</mn></mrow><mrow><mo>+</mo></mrow></msubsup></mrow></math> and <math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si101.svg” class=”math”><mrow><msubsup><mrow><mi mathvariant=”normal”>N</mi></mrow><mrow><mn>2</mn></mrow><mrow><mo>+</mo></mrow></msubsup><mo>/</mo><mi mathvariant=”normal”>He</mi></mrow></math> ions towards modeling of the <math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si102.svg” class=”math”><mrow><msubsup><mrow><mi mathvariant=”normal”>N</mi></mrow><mrow><mn>2</mn></mrow><mrow><mo>+</mo></mrow></msubsup></mrow></math>ion in cold helium plasma

Publication date: Available online 16 July 2022Source: Computational and Theoretical ChemistryAuthor(s): M. Beseda, S. Paláček, F.X. Gadéa, T. Leininger, R. Kalus, M. Benhenni, M. Yousfi

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

Computational and Theoretical Chemistry

Editorial Board

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s):

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

Computational and Theoretical Chemistry

Electronic structure, nature of bond and carbonyl vibrational frequency analysis of half-sandwich complexes [(η6-arene)M(CO)3] (arene = hexafluorobenzene, 1,3,5-trifluorobenzene, benzene, 1,3,5-trimethylbenzene, hexamethylbenzene; M=Cr, Mo, W); A theoretical study

Publication date: Available online 16 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Zeinab Nassery-Thekyeh, Yasin Gholiee

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

Computational and Theoretical Chemistry

First-principles study on the luminescence property of a single-molecule near metallic nanoclusters

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Dongwei Cao, Feifei Qiu, Yanxue Hou, Guangjun Tian

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

Computational and Theoretical Chemistry

Poly(3-aminophenylboronic acid) as a Sensitive Electrical and Optical Sensor Material for Detection of Some Air Pollutants: A Computational Study

Publication date: Available online 8 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Sara Taremi, Morteza Rouhani, Zohreh Mirjafary

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

Computational and Theoretical Chemistry

Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide

Publication date: Available online 8 July 2022Source: Computational and Theoretical ChemistryAuthor(s): Usama S. Altimari, Rosario Mireya Romero Parra, Ngakan Ketut Acwin, Ali Majdi, Mustafa M. Kadhim, Taif Alawsi, Wanich Suksatan, Fatemeh Ahmadi Peyghan

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Molecular structure and excitation characteristics of DHR under different external electric fields

Computational and Theoretical Chemistry

Mechanistic aspects of the Diels-Alder reaction between (<em>E</em>)-<em>N</em>-benzylidene-2,2-difluoro-1-phenylethenamine and 2-vinyl pyridine: a Molecular Electron Density Theory study

Computational and Theoretical Chemistry

Analysis of the sidechain structures of amino acids and peptides and a deduced method for the efficient search of peptide conformations

Computational and Theoretical Chemistry

Adsorptive capacity of a g-C<sub>3</sub>N<sub>4</sub> matrix for thiamethoxam removal: a DFT study

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Electronic structure, nature of bond and carbonyl vibrational frequency analysis of half-sandwich complexes [(η<sup>6</sup>-arene)M(CO)<sub>3</sub>] (arene = hexafluorobenzene, 1,3,5-trifluorobenzene, benzene, 1,3,5-trimethylbenzene, hexamethylbenzene; M=Cr, Mo, W); A theoretical study

Computational and Theoretical Chemistry

First-principles study on the luminescence property of a single-molecule near metallic nanoclusters

Computational and Theoretical Chemistry

Poly(3-aminophenylboronic acid) as a Sensitive Electrical and Optical Sensor Material for Detection of Some Air Pollutants: A Computational Study

Computational and Theoretical Chemistry

Computational study of the effect of Fe-doping on the sensing characteristics of BC<sub>3</sub> nano-sheet toward sulfur trioxide