Computational and Theoretical Chemistry

Potential of zinc carbide 2D monolayers as a new drug delivery system for nitrosourea (NU) anti-cancer drug

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Israa Hammadi Fahad, Naiser Sadoon, Mustafa M. Kadhim, Ammar Abbas Alhussainy, Safa K. Hachim, Munthir Abdulwahid Abdulhussain, Sallal A.H. Abdullaha,…

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

Computational and Theoretical Chemistry

Improvement of the performance of graphene/Al(1 1 1) interface with defect mode and doped mode

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Dongbo Li, Shan Gao, Lin Li, Ping Yang

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

Computational and Theoretical Chemistry

Deposition mechanism of molecular S<sub>8</sub> on the dolomite surface

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Shuangli Yue, Li Wang, Ying Wan, Nong Li, Sheng Yuan, Li Zhang, Mingli Yang

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

Computational and Theoretical Chemistry

First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF<sub>3</sub> perovskite

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Mumtaz Manzoor, Debidatta Behera, Suman Chowdhury, Ramesh Sharma, Muhammad Waqas Iqbal, S.K. Mukherjee, Saleh S Alarfaji, Huda A. Alzahrani

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

Computational and Theoretical Chemistry

Low-lying excited states of Diphenylpolyenes and its derivatives in singlet fission: A Density Matrix Renormalization Group study

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Naomi Karmakar, Mousumi Das

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

Computational and Theoretical Chemistry

Comparative analyses and molecular videography of MD simulations on WT human SOD1

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Aron S. Workman

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

Computational and Theoretical Chemistry

Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT Investigation

Publication date: Available online 6 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Mustafa M. Kadhim, Rusul Kadhim Mahmood, Neuran Ali, Zainab Sabri Abbas, Safa K. Hachim, Sallal A.H. Abdullaha, Ahmed Mahdi Rheima

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

Computational and Theoretical Chemistry

A comparative DFT study of ethanol steam reforming over Co(1 0 0) and CoO(1 0 0) surfaces: Molecular reaction mechanism

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Shufang Zhu, Lilin Lu

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

Computational and Theoretical Chemistry

Exploring electonic structure and spectral properties of nitrogen-doped boron clusters <math xmlns:mml=”http://www.w3.org/1998/Math/MathML” display=”inline” id=”d1e2183″ altimg=”si1.svg” class=”math”><msub><mrow><mi mathvariant=”normal”>B</mi></mrow><mrow><mi>n</mi></mrow></msub></math>N with <math xmlns:mml=”http://www.w3.org/1998/Math/MathML” display=”inline” id=”d1e2193″ altimg=”si2.svg” class=”math”><mrow><mi>n</mi><mo linebreak=”goodbreak” linebreakstyle=”after”>=</mo><mn>10</mn><mtext>–</mtext><mn>20</mn></mrow></math>

Publication date: Available online 1 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Cheng-Hong Deng, Zheng-Wen Long, Yue-Ju Yang, Shi-Xiong Li

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

Computational and Theoretical Chemistry

Zeolite AST: Relativistic degree and distance based topological descriptors

Publication date: Available online 8 November 2022Source: Computational and Theoretical ChemistryAuthor(s): Daniel Paul, Micheal Arockiaraj, Sushil Tigga, Krishnan Balasubramanian

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