January 2023

Computational and Theoretical Chemistry

Study of physical adsorption of aromatic molecules on hydroxylated α-SiO2 (001) surface using dispersion-corrected density functional theory

Publication date: Available online 21 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Xiangjian Wang

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

Computational and Theoretical Chemistry

First Principles Investigation of Electronic Structure, Elasticity, Thermodynamic Properties and Lattice Thermal Conductivity of Mg2V2O7

Publication date: Available online 21 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Tao Zhang, Qinghong Gui, Ying Zhou, Junzhu Yang, Hanlu Zeng, Qinlei Peng, Qian Ye, Dingfeng Yang, Yuanyuan Li

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

Engineering of an in-cell protein crystal for fastening a metastable conformation of a target miniprotein

Biomater. Sci., 2023, Accepted ManuscriptDOI: 10.1039/D2BM01759H, PaperMariko Kojima, Satoshi Abe, Tadaomi Furuta, Duy Phuoc Tran, Kunio Hirata, Keitaro Yamashita, Yuki Hishikawa, Akio Kitao, Takafumi UenoProtein crystals can be utilized as porous scaf…

By Mariko Kojima, 2 years ago

Computational and Theoretical Chemistry

A theoretical investigation of NO oxidation using single metal atom catalysts with boron nitride

Publication date: Available online 22 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Naimatullah, Donglin Li, Godefroid Gahungu, Wenliang Li, Jingping Zhang

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

Computational and Theoretical Chemistry

Application of pure and Ti-decorated AlP nano-sheet in the dacarbazine anti-cancer drug delivery: DFT calculations

Publication date: Available online 23 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Mustafa M. Kadhim, Sallal A.H. Abdullaha, Taleeb Zedan Taban, Thulfeqar Ahmed Hamza, Ahmed Mahdi Rheima, Safa K. Hachim

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

Peptide-crosslinked molecularly imprinted polymers for efficient separation of immunoglobulin G from human serum

Biomater. Sci., 2023, Accepted ManuscriptDOI: 10.1039/D2BM01450E, PaperQiujing Dong, Mengmeng Yang, Yafei Wang, Ying Guan, Wangqing Zhang, Yongjun ZhangLow-cost and highly effective methods are highly desirable to replace the costly ethanol fractionati…

By Qiujing Dong, 2 years ago

Computational and Theoretical Chemistry

A theoretical study on the effects of intramolecular and intermolecular interactions on excited state properties of two NIR-TADF combined with AIE molecules

Publication date: Available online 26 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Tingdong Liang, Xinnan Jiang, Jiao Wang, Yuyu Pan, Bing Yang

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

Computational and Theoretical Chemistry

The Change of Hydrogen Position on π-conjugated Bridge to Affect NLO Property of D(-NH2)-π(DHTPs)-A(-NO2) System

Publication date: Available online 27 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Shuang-Rui Wang, Yao Yao, Zhong-Min Su, Yan-Ling Liu, Hong-Liang Xu

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

Computational and Theoretical Chemistry

FIRST-PRINCIPLES CALCULATIONS FOR COMPARATIVE BAND STRUCTURE STUDY OF SrTiO3 PEROVSKITE ON BULK AND LAYERED PHASES FOR EFFICIENT OPTOELECTRONIC CONVERSION

Publication date: Available online 30 December 2022Source: Computational and Theoretical ChemistryAuthor(s): D.S. Jayalakshmi, B. Nivetha

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

Computational and Theoretical Chemistry

Monolayer of B3O3 as a promising material in anode of magnesium-ion batteries: A theoretical study

Publication date: Available online 30 December 2022Source: Computational and Theoretical ChemistryAuthor(s): Masar Ali Awad, Ali Majdi, Zainab S. Abbas, Mustafa M. Kadhim, Mohammed Abdul Hadi, Safa K. Hachim, Maysm barzan, Wesam R. Kadhum, Sallal A.H. …

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

Computational and Theoretical Chemistry

Study of physical adsorption of aromatic molecules on hydroxylated α-SiO<sub>2</sub> (001) surface using dispersion-corrected density functional theory

Computational and Theoretical Chemistry

First Principles Investigation of Electronic Structure, Elasticity, Thermodynamic Properties and Lattice Thermal Conductivity of Mg<sub>2</sub>V<sub>2</sub>O<sub>7</sub>

Engineering of an in-cell protein crystal for fastening a metastable conformation of a target miniprotein

Computational and Theoretical Chemistry

A theoretical investigation of NO oxidation using single metal atom catalysts with boron nitride

Computational and Theoretical Chemistry

Application of pure and Ti-decorated AlP nano-sheet in the dacarbazine anti-cancer drug delivery: DFT calculations

Peptide-crosslinked molecularly imprinted polymers for efficient separation of immunoglobulin G from human serum

Computational and Theoretical Chemistry

A theoretical study on the effects of intramolecular and intermolecular interactions on excited state properties of two NIR-TADF combined with AIE molecules

Computational and Theoretical Chemistry

The Change of Hydrogen Position on π-conjugated Bridge to Affect NLO Property of D(-NH2)-π(DHTPs)-A(-NO2) System

Computational and Theoretical Chemistry

FIRST-PRINCIPLES CALCULATIONS FOR COMPARATIVE BAND STRUCTURE STUDY OF SrTiO<sub>3</sub> PEROVSKITE ON BULK AND LAYERED PHASES FOR EFFICIENT OPTOELECTRONIC CONVERSION

Computational and Theoretical Chemistry

Monolayer of B<sub>3</sub>O<sub>3</sub> as a promising material in anode of magnesium-ion batteries: A theoretical study