Computational and Theoretical Chemistry

Theoretical investigation on the sensing mechanism of a fluorescent probe 3TBN for cyanide anion detection

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Yinhua Ma, Dongmei Mou, Meiheng Lv, Ting Wang, Li Che

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

Computational and Theoretical Chemistry

A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Binod Kumar Oram, Saptarshi Sarkar, Monu, Biman Bandyopadhyay

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

Computational and Theoretical Chemistry

Chemical kinetics and mechanism of BOH (1A’) reaction with CH2 (3B1)

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Nasim Hassani, S. Somayeh Asemani

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

Computational and Theoretical Chemistry

Adsorption of ammonia (<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si17.svg” class=”math”><mrow><msub><mrow><mi mathvariant=”italic”>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math>) on palladium oxide (PdO) surface (001): Ab initio study

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): C.A. Mbakou-Mbodo, M. N’Dollo, B.R. Malonda-Boungou, P.S. Moussounda, T. Dintzer

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

Computational and Theoretical Chemistry

Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): Liuqing Sun, Gustavo T.M. Silva, Frank H. Quina, Hans Lischka, Adelia J.A. Aquino

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

Computational and Theoretical Chemistry

Elucidating photolysis mechanisms of ketamine by quantum chemical calculations

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): Yifan Shen, Shuwen Wang, Se Wang, Ce Hao

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Computational and Theoretical Chemistry

ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Xiaofeng Yuan, Shuhai Zhang, Ruijun Gou, Ying Huang, Hui Bai, Qianjin Guo

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

Computational and Theoretical Chemistry

Conformation and structural features of diuron and irgarol: Insights from quantum chemistry calculations

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): Zakaria Bouchouireb, Rossana Sussarellu, Sabine Stachowski-Haberkorn, Jérôme Graton, Jean-Yves Le Questel

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

Computational and Theoretical Chemistry

Effect of double bond on electronic and optical properties of coelenteramide: A time-dependent density functional theory investigation

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Jin-Mei Xie, Yan Leng, Kun Dong, Xiao-Ying Cui, Xi-Kun Yang, Chun-Gang Min, Chun-Xia Liu, Ai-Min Ren

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

Computational and Theoretical Chemistry

Computational studies on the reaction pathways of trifluoromethyloxazolones with both α,β and α,β,γ,δ-unsaturated Fischer carbenes

Publication date: September 2022Source: Computational and Theoretical Chemistry, Volume 1215Author(s): Iván Velazco-Cabral, Juan Luis Vázquez, Adán Bazan-Jiménez, Miguel A. Vázquez, Marco A. García-Revilla

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Theoretical investigation on the sensing mechanism of a fluorescent probe 3TBN for cyanide anion detection

Computational and Theoretical Chemistry

A comparative study of the potential energy surfaces of (CO)<sub>2</sub>, CO-CS and (CS)<sub>2</sub>

Computational and Theoretical Chemistry

Chemical kinetics and mechanism of BOH (<sup>1</sup>A’) reaction with CH<sub>2</sub> (<sup>3</sup>B<sub>1</sub>)

Computational and Theoretical Chemistry

Adsorption of ammonia (<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si17.svg” class=”math”><mrow><msub><mrow><mi mathvariant=”italic”>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math>) on palladium oxide (PdO) surface (001): Ab initio study

Computational and Theoretical Chemistry

<em>Ab initio</em> investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments

Computational and Theoretical Chemistry

Elucidating photolysis mechanisms of ketamine by quantum chemical calculations

Computational and Theoretical Chemistry

ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive

Computational and Theoretical Chemistry

Conformation and structural features of diuron and irgarol: Insights from quantum chemistry calculations

Computational and Theoretical Chemistry

Effect of double bond on electronic and optical properties of coelenteramide: A time-dependent density functional theory investigation

Computational and Theoretical Chemistry

Computational studies on the reaction pathways of trifluoromethyloxazolones with both α,β and α,β,γ,δ-unsaturated Fischer carbenes