Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 12

Results: 33

First-principle study on the geometric and electronic structure of Mg-doped LiNiO2 for Li-ion batteries.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05797-w

By:

Li, Huili;
Zhu, Yanchen;
Ye, Qing;
Hu, Wei;
Zhou, Qinghua

Publication type:

Article

First-principle study of shear deformation effect on Mg adsorption by monolayer SnS2.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05796-x

By:

Ma, Mengting;
Liu, Guili;
Ran, Wei;
Su, Dan;
Yang, Zhonghua;
Zhang, Guoying

Publication type:

Article

Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO–based plastic bonded explosive.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05795-y

By:

Guo, Guoqi;
Chen, Fang;
Li, Tianhao;
Dong, Ling;
Wang, Jianlong;
Cao, Duanlin

Publication type:

Article

Orchestrating the impact of antisites and vacancy defects on the elastic and optoelectronic properties of boron arsenide.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05791-2

By:

Hussain, Akbar;
Mian, Shabeer Ahmad;
Ahmed, Ejaz;
Jang, Joonkyung

Publication type:

Article

Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principle.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05790-3

By:

Sun, Shihang;
Yang, Lu;
Bao, Jinlin;
Zhao, Yanshen;
Wei, Xingbin;
Liu, Huaidong;
Ni, Junjie;
Tang, Xinying

Publication type:

Article

Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05789-w

By:

Zhang, Ning-Chao;
Shi-Yi Wang;
Wang, Peng;
Liu, Qi-Jun;
Liu, Zheng-Tang;
Jiang, Cheng-Lu

Publication type:

Article

Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05788-x

By:

Yang, Lei;
Fan, Jiake;
Zhu, Weihua

Publication type:

Article

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05787-y

By:

Bounbaâ, Malak;
Khuili, Mohamed;
Fazouan, Nejma;
Atmani, El Houssine;
Allaoui, Isam;
Houmad, Mohamed

Publication type:

Article

Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05786-z

By:

Bairwa, Jitendra Kumar;
Rani, Monika;
Kamlesh, Peeyush Kumar;
Singh, Rashmi;
Rani, Upasana;
Al-Qaisi, Samah;
Kumar, Tanuj;
Kumari, Sarita;
Verma, Ajay Singh

Publication type:

Article

Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05785-0

By:

Vidya, C.;
Ragavan, I.;
Arunkumar, A.;
Anbarasan, P. M.;
Shkir, Mohd

Publication type:

Article

Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05784-1

By:

Ma, Yin-Ping;
Wang, Gui-Chang

Publication type:

Article

Theoretical design and evaluation of efficient small donor molecules for organic solar cells.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05782-3

By:

Mubarik, Adeel;
Shafiq, Faiza;
Wang, Hao-Ran;
Jiang, Jun;
Ju, Xue-Hai

Publication type:

Article

Electric field-driven up-and-down motion of the flexible tail of Al13+ cluster system—a nano-scale flipper.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05781-4

By:

Guin, Surajit;
Halder, Sasthi Charan;
Ghosh, Sourav Ranjan;
Jana, Atish Dipankar

Publication type:

Article

Electronic structure and molecular properties of nitisinone and mesotrione in water.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05780-5

By:

Imrich, Richard;
Štofko, Juraj;
Boča, Roman;
Rajnák, Cyril

Publication type:

Article

Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05779-y

By:

Sabud, Subhechha;
Bera, Madhumita;
Pal, Jagannath

Publication type:

Article

Analysis of the mechanism of enhanced heat transfer by nanofluids.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05778-z

By:

Zhang, Liang;
Yao, Xinyue;
Wang, Wenjie;
Wang, Shuangzhu;
Song, Jiabai;
Zhang, Huimin

Publication type:

Article

Evaluating the chaos game representation of proteins for applications in machine learning models: prediction of antibody affinity and specificity as a case study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05777-0

By:

Arsiccio, Andrea;
Stratta, Lorenzo;
Menzen, Tim

Publication type:

Article

CO2 reduction reaction on Sc-doped nanocages as catalysts.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05776-1

By:

Ali, Eyhab;
Sayah, Mohammed Abdulkadhim;
Dawood, Ahmed Abd Al-Sattar;
Hamoody, Abdul-hameed M;
Hamoodah, Zainab Jamal;
Ramadan, Montather F.;
Abbas, Hussein Abdullah;
Alawadi, Ahmed;
Alsalamy, Ali;
Abbass, Rathab

Publication type:

Article

First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05775-2

By:

Wei, Lin;
Liu, GuiLi;
Wang, JiaXin;
Mu, YanSong;
Zhang, GuoYing

Publication type:

Article

Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n = 1 ~ 3) based on density functional theory

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05774-3

By:

Liu, Li-e;
Fang, Zhi-gang;
Song, Jing-li;
Yuan, Lin;
Wei, Dai-xia

Publication type:

Article

The evolution of atomistic structure and mechanical property of coke in the gasification process with CO2 and H2O at different temperatures: A ReaxFF molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05773-4

By:

Xiong, Zixin;
Li, Kejiang;
Bu, Yushan;
Liang, Zeng;
Zhang, Hang;
Liao, Haotian;
Zhou, Feng;
Zhang, Jianliang

Publication type:

Article

Generation of focused drug molecule library using recurrent neural network.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05772-5

By:

Zou, Jinping;
Zhao, Long;
Shi, Shaoping

Publication type:

Article

Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05771-6

By:

Zhang, Xuehua;
Liang, Wenqi;
Zheng, Guodong;
Li, Bei

Publication type:

Article

Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05768-1

By:

Xu, Zhenghong;
Xiong, Zijia;
Gong, Minghui;
Zeng, Qing;
Hong, Jinxiang;
Fan, Jin

Publication type:

Article

Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05767-2

By:

Bag, Subhendu Sekhar;
Sinha, Sayantan;
Dutta, Soumya;
Baishya, Hirak Jyoti;
Paul, Suravi

Publication type:

Article

Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05766-3

By:

Bouzineb, Yassir;
Fitri, Asmae;
Benjelloun, Adil Touimi;
Benzakour, Mohammed;
Mcharfi, Mohammed;
Bouachrine, Mohammed

Publication type:

Article

Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05763-6

By:

Zouaoui-Rabah, Mourad;
Bekri, Lahcène;
Hedidi, Madani;
Elhorri, Abdelkader M.;
Madaoui, Yemouna

Publication type:

Article

Adsorption of some cationic dyes onto two models of graphene oxide.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05761-8

By:

Mounra, Emma;
Malloum, Alhadji;
Fifen, Jean Jules;
Conradie, Jeanet

Publication type:

Article

Electric field effect on HfxTiyO2(x+y) clusters for applications in MOSFETs and DSSCs: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05759-2

By:

Kashyap, Shilpa;
Batra, Kriti

Publication type:

Article

A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05754-7

By:

Yadav, Shilpa;
Misra, Neeti;
Mansi;
Khanna, Pankaj;
Jain, Manisha;
Khanna, Leena

Publication type:

Article

Identification of microbes using single-layer graphene-based nano biosensors.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05748-5

By:

Makwana, Manisha;
Patel, Ajay M

Publication type:

Article

Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05744-9

By:

Wu, Jinping;
Li, Peng;
Chen, Xiaodie;
Liu, Rong;
Mu, Yucheng;
Shen, Yan;
Cheng, Xilan;
Shu, Mao;
Bai, Yixiao

Publication type:

Article

The chemical recognition of hydrogen fluoride via B24N24 nanocage: quantum chemical approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05727-w

By:

Wang, Aide;
Cui, Jinde;
Zhang, Linhan;
Liang, Lili;
Cao, Yuncan;
Liu, Qingrun

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 12

First-principle study on the geometric and electronic structure of Mg-doped LiNiO<sub>2</sub> for Li-ion batteries.

First-principle study of shear deformation effect on Mg adsorption by monolayer SnS<sub>2</sub>.

Multi-aspect and comprehensive atomic insight: the whole process of thermolysis of HMX/Poly-NIMMO–based plastic bonded explosive.

Orchestrating the impact of antisites and vacancy defects on the elastic and optoelectronic properties of boron arsenide.

Effect of doping and defects on the optoelectronic properties of ZrSe<sub>2</sub> based on the first principle.

Structures, cold pressure lines, and electronic properties of cubic Al<sub>2</sub>O and AlO: First-principles calculations.

Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant.

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX<sub>2</sub> (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study.

Modeling and simulation of multifaceted properties of X<sub>2</sub>NaIO<sub>6</sub> (X = Ca and Sr) double perovskite oxides for advanced technological applications.

Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics.

Comparative theoretical study of CO<sub>2</sub> activation on clean and potassium-preadsorbed low index surfaces of transition metals.

Theoretical design and evaluation of efficient small donor molecules for organic solar cells.

Electric field-driven up-and-down motion of the flexible tail of Al<sub>13</sub><sup>+</sup> cluster system—a nano-scale flipper.

Electronic structure and molecular properties of nitisinone and mesotrione in water.

Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study.

Analysis of the mechanism of enhanced heat transfer by nanofluids.

Evaluating the chaos game representation of proteins for applications in machine learning models: prediction of antibody affinity and specificity as a case study.

CO<sub>2</sub> reduction reaction on Sc-doped nanocages as catalysts.

First-principles study on the mechanical properties of cement mortar modified with functionalized graphene oxide.

Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS<sub>4</sub>, Cr<sub>n</sub>PS<sub>4</sub>, Al<sub>n</sub>PS<sub>4</sub>, Ga<sub>n</sub>PS<sub>4</sub>, n = 1 ~ 3) based on density functional theory

The evolution of atomistic structure and mechanical property of coke in the gasification process with CO<sub>2</sub> and H<sub>2</sub>O at different temperatures: A ReaxFF molecular dynamics study.

Generation of focused drug molecule library using recurrent neural network.

Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations.

Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide.

Targeting the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) with synthetic/designer unnatural nucleoside analogs: an in silico study.

Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs.

Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations.

Adsorption of some cationic dyes onto two models of graphene oxide.

Electric field effect on HfxTiyO2(x+y) clusters for applications in MOSFETs and DSSCs: a DFT study.

A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan.

Identification of microbes using single-layer graphene-based nano biosensors.

Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation.

The chemical recognition of hydrogen fluoride via B<sub>24</sub>N<sub>24</sub> nanocage: quantum chemical approach.