Computational and Theoretical Chemistry

Effect of neutron irradiation on structure and decomposition of α-RDX: A ReaxFF molecular dynamics study

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): Shiquan Feng, Feng Guo, Chaosheng Yuan, Xuerui Cheng, Yongqiang Wang, Huanjun Zhang, Jun Chen, Lei Su

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

Computational and Theoretical Chemistry

The dependence of EPR g-factors on the local structure for tetragonal Nd3+ and Er3+ centers in CaF2 crystals

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): Rui-Peng Chai, Dang-Li Gao, Qing Pang, Dan-Hui Hao

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

Computational and Theoretical Chemistry

Structure and dynamics of 38-atom Ag-Pt nanoalloys using ANN based-interatomic potential

Publication date: Available online 10 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Abhishek Ojha, Megha, Satya S. Bulusu, Arup Banerjee

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

Computational and Theoretical Chemistry

Theoretical study of hydrogen bond interactions of methanesulfonic acid with eugenol/methyleugenol

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): Yue Shen, Hailiang Zhao, Xia Sheng

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

Computational and Theoretical Chemistry

Exploring the mechanism of compromised thermostability of aromatic l-amino acid decarboxylase from Bacillus atrophaeus through comparative molecular dynamics simulations

Publication date: January 2023Source: Computational and Theoretical Chemistry, Volume 1219Author(s): Heng Zhang, Yuanxin Cheng, Qiongqiong Ge, Jinhai Yu, Guangcheng Fu, Yunfan Gao, Yu Wang, Yunhui Ye, Jianquan Du, Qingcai Jiao, Junzhong Liu

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

Computational and Theoretical Chemistry

DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses

Publication date: Available online 10 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Mustafa M. Kadhim, Ibraheem Waleed, Zainab Talib Abed, Safa K. Hachim, Sallal A.H. Abdullaha, Ahmed Mahdi Rheima

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

Computational and Theoretical Chemistry

Molecular adsorption of the NCO, CNO and CON isomers on the Rh(001) surface : A standard DFT and DFT+<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” display=”inline” id=”d1e2496″ altimg=”si76.svg” class=”math”><mi>U</mi></math> calculations

Publication date: Available online 1 December 2022Source: Computational and Theoretical ChemistryAuthor(s): C.L. Malonga Matanou, B.R. Malonda-Boungou, A.T. Raji, P.S. Moussounda

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

Computational and Theoretical Chemistry

Theoretical study on atmospheric gaseous reactions of glyoxal with sulfuric acid and ammonia

Publication date: Available online 29 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Xin Lin, Mingqiang Huang, Mincong Zhu, Weixiong Zhao, Xuejun Gu, Weijun Zhang

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

Computational and Theoretical Chemistry

A comparative study on the physicochemical properties of the nanostructured triazolium based ionic liquids composed of [5F-PhMTZ]+ cation and various anions with their non-fluorinated cation analogues

Publication date: Available online 10 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Behzad Khalili, Mehdi Moradpour

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

Computational and Theoretical Chemistry

Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study

Publication date: Available online 5 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Qian-Jin Guo, Shu-Hai Zhang, Rui-Jun Gou, Xiao-Feng Yuan, Ying Huang, Yan-Ting Liang

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Effect of neutron irradiation on structure and decomposition of α-RDX: A ReaxFF molecular dynamics study

Computational and Theoretical Chemistry

The dependence of EPR <em>g</em>-factors on the local structure for tetragonal Nd<sup>3+</sup> and Er<sup>3+</sup> centers in CaF<sub>2</sub> crystals

Computational and Theoretical Chemistry

Structure and dynamics of 38-atom Ag-Pt nanoalloys using ANN based-interatomic potential

Computational and Theoretical Chemistry

Theoretical study of hydrogen bond interactions of methanesulfonic acid with eugenol/methyleugenol

Computational and Theoretical Chemistry

Exploring the mechanism of compromised thermostability of aromatic <span class=”small-caps”>l</span>-amino acid decarboxylase from <em>Bacillus atrophaeus</em> through comparative molecular dynamics simulations

Computational and Theoretical Chemistry

DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses

Computational and Theoretical Chemistry

Molecular adsorption of the NCO, CNO and CON isomers on the Rh(001) surface : A standard DFT and DFT+<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” display=”inline” id=”d1e2496″ altimg=”si76.svg” class=”math”><mi>U</mi></math> calculations

Computational and Theoretical Chemistry

Theoretical study on atmospheric gaseous reactions of glyoxal with sulfuric acid and ammonia

Computational and Theoretical Chemistry

A comparative study on the physicochemical properties of the nanostructured triazolium based ionic liquids composed of [5F-PhMTZ]<sup>+</sup> cation and various anions with their non-fluorinated cation analogues

Computational and Theoretical Chemistry

Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study