Works matching IS 16102940 AND DT 2023 AND VI 29

Results: 395

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

Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimer's and Nasu-Hakola disease.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05770-7

By:

Swain, Preety Sthutika;
Panda, Sunita;
Pati, Sanghamitra;
Dehury, Budheswar

Publication type:

Article

Design of insensitive high explosives based on FOX-7: a theoretical prospectives.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05769-0

By:

Das, Chandan Kumar;
Manna, Mriganka Sekhar;
Roy, Manas;
Das, Nishan;
Nandi, Nishithendu Bikash;
Ghanta, Susanta

Publication type:

Article

DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05765-4

By:

Ahmed, Mukhtar;
Gupta, Manoj Kumar;
Ansari, Azaj

Publication type:

Article

Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05764-5

By:

Pembere, Anthony M. S.;
Louis, Hitler;
Wu, Haiming

Publication type:

Article

Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05762-7

By:

Dai, Ying;
Liu, Guili;
He, Jianlin;
Ni, Junjie;
Zhang, Guoying

Publication type:

Article

Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05760-9

By:

Mao, Jian-sen;
Wang, Bao-guo;
Zhu, Rui;
Chen, Ya-fang;
Fu, Jian-bo

Publication type:

Article

The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05758-3

By:

Oliveira, Roberta Siqueira Soldaini;
Oliveira, Marco Aurélio Souza;
Borges Jr., Itamar

Publication type:

Article

Levobunolol-imprinted polymer: a theoretical study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05757-4

By:

Maia, Pollyanna P.;
Guimarães, Luciana;
Nascimento Jr, Clebio S.

Publication type:

Article

DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05756-5

By:

Tananta, Victor L.;
Costa, Emmanoel V.;
Mary, Y. Sheena;
Mary, Y. Shyma;
S.Al-Otaibi, Jamelah;
Costa, Renyer A.

Publication type:

Article

Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05755-6

By:

Mandal, Usha;
Beg, Hasibul;
Misra, Ajay

Publication type:

Article

Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05753-8

By:

Ghavanloo, Esmaeal;
Lashani, Reza;
Giannopoulos, Georgios I.

Publication type:

Article

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05752-9

By:

Al-Seady, Mohammed A.;
Abed, Hussein Hakim;
Alghazaly, Saif M.;
Salman, Jasim M.;
Abduljalil, Hayder M.;
Altemimei, Faeq A.;
Hashim, Ahmed;
Abdulsattar, Mudar Ahmed;
Allan, Lynet;
Kahaly, Mousumi Upadhyay

Publication type:

Article

Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05751-w

By:

Ali, Muhammad;
Khalil, R.M. Arif;
Hussain, Muhammad Iqbal;
Hussain, Fayyaz

Publication type:

Article

Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05750-x

By:

Doghmane, Nozha El Ahlem;
Chettibi, Sabah;
Doghmane, Malika;
Othmane, Djemâa Ben;
Touam, Tahar

Publication type:

Article

GaMD simulations as an alternative in the TFE-water mixture description.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05749-4

By:

Pérez-Trejo, Itzel;
Dominguez, Laura

Publication type:

Article

Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05747-6

By:

Kaur, Rupendeep;
Kaur, Sukhdeep;
Randhawa, Deep Kamal Kaur;
Sharma, Rahul;
Kaur, Pawandeep

Publication type:

Article

Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05739-6

By:

Ni, JunJie;
Yang, Lu;
Bao, Jinlin

Publication type:

Article