Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 5

Results: 42

Investigation into the physical characteristics of the compounds XBiSe2 (X = Li, Na or K).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05960-x

By:

Jabar, A.;
Maaouni, N.;
Benyoussef, S.;
Bahmad, L.

Publication type:

Article

Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05958-5

By:

Taj, Imran;
Khan, M. Junaid Iqbal;
Batool, Hafiza Saima;
Ahmad, Javed;
Yousaf, Masood;
Usmani, Nauman;
Rasheed, Asif

Publication type:

Article

Theoretical study on the effect of torsional deformation on WTe2 as a cathode material for calcium ion batteries.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05955-8

By:

Liu, Hui;
Feng, Yanyan;
Zhang, Zhichao

Publication type:

Article

Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05953-w

By:

Saadh, Mohamed J.;
Ahmed, Abdulrahman T.;
Mahal, Ahmed;
Chandra, Subhash;
Almajed, Mohammed A.;
Alotaibi, Hadil Faris;
Hamoody, Abdul-hameed M.;
Shakir, Maha Noori;
Zainul, Rahadian

Publication type:

Article

Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05951-y

By:

Santin, Lauriane G.;
Moreira, Lara F.;
Oliveira, Nathan V. C.;
Paiva, Vitória L. A.;
Ribeiro, Marina R.;
Oliveira, Solemar S.;
Napolitano, Hamilton B.

Publication type:

Article

Adsorption of Zn atoms by monolayer WS2 doped with different atoms X (X = O, Se, N, P, F, Cl): first principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05949-6

By:

Mu, Yansong;
Liu, Guili;
Su, Dan;
Yang, Zhonghua;
Zhang, Guoying

Publication type:

Article

Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05948-7

By:

Nitika;
Ahlawat, Dharamvir Singh;
Arora, Sandeep

Publication type:

Article

Solubility evolution of elemental sulfur in natural gas with a varying H2S content.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05947-8

By:

Yue, Shuangli;
Wang, Li;
Li, Nong;
Wan, Ying;
Huo, Xiangyu;
Wang, Xian;
Yang, Mingli;
Zhang, Li

Publication type:

Article

Interfacial interactions between spider silk protein and cellulose studied by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05945-w

By:

Zhao, Tengfei;
Ma, Huaiqin;
Liu, Yuxi;
Chen, Zhenjuan;
Shi, Qingwen;
Ning, Lulu

Publication type:

Article

Theoretical prediction of low-energy photoelectron spectra of AlnNi− clusters (n = 1–13).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05944-x

By:

Acioli, Paulo H.

Publication type:

Article

Performance analysis of un-doped and doped titania (TiO2) as an electron transport layer (ETL) for perovskite solar cells.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05943-y

By:

Dharmale, Neerja;
A, Aadhityan;
Srivastava, Ashutosh;
Chaudhury, Saurabh

Publication type:

Article

Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05942-z

By:

Ardjani, Taki Eddine Ahmed;
Daoudi, Sofiane;
Benaissa, Mohamed Rafik;
Alvarez-Idaboy, Juan Raul

Publication type:

Article

Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05941-0

By:

Zhang, Xuan;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Liu, Zheng-Tang;
Yang, Xue

Publication type:

Article

Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05940-1

By:

Cheng, Qiao-Yan;
Tao, Ya-Le;
Fan, Dai-He;
Liu, Qi-Jun;
Liu, Zheng-Tang

Publication type:

Article

Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05939-8

By:

Mu, Yansong;
Liu, Guili;
Wei, Ran;
Zhang, Guoying

Publication type:

Article

Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05938-9

By:

Wu, Tinghui;
Fang, Zhigang;
Song, Jingli;
Liu, Li'e;
Song, Jia

Publication type:

Article

Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05937-w

By:

Wei, Ran;
Liu, Guili;
Qian, Shaoran;
Su, Dan;
Zhang, Guoying

Publication type:

Article

Exploring nonlinear optical properties in a hybrid dihydrogen phosphate system: an experimental and theoretical approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05936-x

By:

Rafik, Abdellatif;
Lakhdar, Fatima;
Zouihri, Hafid;
Guedira, Taoufiq;
Acharjee, Nivedita;
Islam, Mohammad Shahidul;
Salah, Mohammed;
Zeroual, Abdellah

Publication type:

Article

Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05935-y

By:

Yuan, Zhen;
Zhang, Manzhan;
Chang, Longfeng;
Chen, Xingyu;
Ruan, Shanshan;
Shi, Shanshan;
Zhang, Yiqing;
Zhu, Lili;
Li, Honglin;
Li, Shiliang

Publication type:

Article

Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05934-z

By:

Maulana, Ahmad Fariz;
Maksum, Iman Permana;
Sriwidodo, Sriwidodo;
Rukayadi, Yaya

Publication type:

Article

Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05933-0

By:

Alipour, Batoul;
Kassaee, Mohamad Zaman

Publication type:

Article

Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05932-1

By:

Barbosa, Willis G.;
Santos-Jr., Carlos V.;
Andrade, Railton B.;
Lucena Jr, Juracy R.;
Moura Jr., Renaldo T.

Publication type:

Article

Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05931-2

By:

Kano, Filipe Gustavo;
de Carvalho, Edson Firmino Viana;
Ferrão, Luiz Fernando Araújo;
Machado, Francisco Bolivar Correto;
Roberto-Neto, Orlando

Publication type:

Article

Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05930-3

By:

Alves, Erick H. S.;
Oliveira, Daniel A. S.;
Braga, Ataualpa A. C.

Publication type:

Article

Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05928-x

By:

Hu, Junpeng;
Song, Shanshan;
Yu, Mengting;
Yu, Yihang;
Ju, Zhaoyang;
Wang, Yufen;
Cao, Xiaoyong

Publication type:

Article

Ab-initio study of strain-tunable g-GaN/BN nanoheterostructure for optoelectronic and photocatalytic applications.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05927-y

By:

Nitika;
Ahlawat, Dharamvir Singh;
Arora, Sandeep

Publication type:

Article

Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05926-z

By:

Sun, Ying;
Chen, Lin;
Zhao, Bing;
Wang, Ruige

Publication type:

Article

Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05925-0

By:

Dutta, Kankana;
Ravi, Lokesh

Publication type:

Article

Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05924-1

By:

Chen, Yuling;
Liu, Guili;
Wei, Lin;
Zhao, Jingwei;
Zhang, Guoying

Publication type:

Article

Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05923-2

By:

Hassan, Abrar U.;
Sumrra, Sajjad H.;
Mohyuddin, Ayesha;
Nkungli, Nyiang K.;
Alhokbany, Norah

Publication type:

Article

Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05922-3

By:

Lessa, Milena D.;
Stoyanov, Stanislav R.;
de Carneiro, José Walkimar M.;
da Costa, Leonardo M.

Publication type:

Article

Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05921-4

By:

Ansari, Suleman Jalilahmad;
Kundu, Souhitya;
Mogurampelly, Santosh

Publication type:

Article

Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05919-y

By:

Liu, Chuan-Wen;
Peng, Cheng-Hsiung;
Liu, Min-Hsien

Publication type:

Article

Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05918-z

By:

Xu, Jiani;
Xiao, Tingting;
Chen, Jun;
Bo, Mengjie;
Gao, Zikai;
Gu, Zhihui;
Ma, Peng;
Ma, Congming

Publication type:

Article

Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05917-0

By:

Máximo-Canadas, Matheus;
Borges Jr., Itamar

Publication type:

Article

Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05914-3

By:

Guo, Xue-Ni;
Chang, Xiang-Hui;
Bai, Zhi-Xin;
Liu, Qi-Jun;
Liu, Zheng-Tang

Publication type:

Article

DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05912-5

By:

Ahmed, Mukhtar;
Malhotra, Sumit Sahil;
Yadav, Oval;
Monika;
Saini, Charu;
Sharma, Neha;
Gupta, Manoj Kumar;
Mohapatra, Ranjan Kumar;
Ansari, Azaj

Publication type:

Article

Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05911-6

By:

Slimani, Yasmine;
Boukaoud, Abdelali;
Chiba, Younes;
Sebbar, Djamel;
Ammar, Mohammed Ahmed;
Ayad, Abdelhak

Publication type:

Article

Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05910-7

By:

Waddar, Balachandar;
Gandi, Suman;
Parne, Saidi Reddy;
Chari, Vishnu Rama;
Prasanth, Gurusiddappa R.

Publication type:

Article

Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05908-1

By:

Wang, Shiyu;
Cheng, Boxin;
Fang, Xiuzhong;
Cao, Meijuan;
Xu, Xianglan;
Wang, Xiang

Publication type:

Article

Size effects and electronic properties of zinc-doped boron clusters ZnBn (n = 1–15).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05906-3

By:

Ren, Rong-Qin;
Long, Zheng-Wen;
Li, Shi-Xiong;
Gao, Cheng-Gui

Publication type:

Article

Theoretical study on the effect of shear deformation on MoTe2 as cathode material for calcium ion batteries.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05904-5

By:

Liu, Ning;
Feng, Yanyan;
Li, Xian;
Yu, Wentao

Publication type:

Article