Computational and Theoretical Chemistry

Electronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Emran Masoumifeshani, Michał Chojecki, Tatiana Korona

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Quantum chemical studies of the electronic structures of anti-tumor agents: AuIIIL+ (L = porphine, tetraphenylporphyrin)

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Wen-Jie Fu, Wan-Lu Li, Yi-Xiang Zhang, Jing-Xuan Zhang, Jun Li

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

A computational search for spin-crossover in bis(catecholate) diiron complexes

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Maxim G. Chegerev, Alyona A. Starikova

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Pyrolysis mechanism study of n-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Erguang Huo, Shijie Zhang, Liyong Xin, Shukun Wang, Shouyin Cai, Lu Zhang, Mengna Bai

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Carbon nanotubes with periodic vacancy defects to phenine nanotubes: A DFT study

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Amrish Sharma, Isha Mudahar, Hitesh Sharma

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Hasnain Sajid, Sabir Ali Siddique, Ejaz Ahmed, Muhammad Arshad, Mazhar Amjad Gilani, Abdul Rauf, Muhammad Imran, Tariq Mahmood

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

A theoretical study on the mechanism and kinetics of the Dimeric TrimethylAluminum + O2 reaction in the gas phase: A potential chain-initiation in the hypergolic combustion of TMA in air

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Tien V. Pham, M.C. Lin

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins

Publication date: June 2022Source: Computational and Theoretical Chemistry, Volume 1212Author(s): Xuwei Huang, Jingrui Wang, Jian Wang, Haofei Xie, Qingmin Li

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Electronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model

Computational and Theoretical Chemistry

Quantum chemical studies of the electronic structures of anti-tumor agents: Au<sup>III</sup>L<sup>+</sup> (L = porphine, tetraphenylporphyrin)

Computational and Theoretical Chemistry

A computational search for spin-crossover in bis(catecholate) diiron complexes

Computational and Theoretical Chemistry

Pyrolysis mechanism study of <em>n</em>-heptane as an endothermic hydrocarbon fuel: A reactive molecular dynamic simulation and density functional theory calculation study

Computational and Theoretical Chemistry

Carbon nanotubes with periodic vacancy defects to phenine nanotubes: A DFT study

Computational and Theoretical Chemistry

DFT outcome for comparative analysis of Be<sub>12</sub>O<sub>12</sub>, Mg<sub>12</sub>O<sub>12</sub> and Ca<sub>12</sub>O<sub>12</sub> nanocages toward sensing of N<sub>2</sub>O, NO<sub>2</sub>, NO, H<sub>2</sub>S, SO<sub>2</sub> and SO<sub>3</sub> gases

Computational and Theoretical Chemistry

A theoretical study on the mechanism and kinetics of the Dimeric TrimethylAluminum + O<sub>2</sub> reaction in the gas phase: A potential chain-initiation in the hypergolic combustion of TMA in air

Computational and Theoretical Chemistry

Charge fluctuation of simple substances in 3-dimensional lattices

Computational and Theoretical Chemistry

Physical substance of recoil term in molecular dynamics

Computational and Theoretical Chemistry

A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins