Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 10

Results: 34

Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04908-9

By:

Li, Bei;
Pan, Lei;
Liu, Changan;
Zhang, Xu

Publication type:

Article

Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04910-1

By:

Shabir, Ghulam;
Hussain, Ghulam;
Saeed, Aamer;
Hussain, Tasawwar;
Hökelek, Tuncer;
Erben, Mauricio F.;
Flörke, Ulrich

Publication type:

Article

Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04925-8

By:

Rocha, Kelvyn M. L.;
Nascimento, Érica C. M.;
Martins, João B. L.

Publication type:

Article

A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04906-x

By:

Santos, Genisson R.;
Chiari, Laise P. A.;
da Silva, Aldineia P.;
Lipinski, Célio F.;
Oliveira, Aline A.;
Honorio, Kathia M.;
de Sousa, Alexsandro Gama;
da Silva, Albérico B. F.

Publication type:

Article

Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04935-6

By:

Li, Jing-Ru;
Zhang, Jian-Guo

Publication type:

Article

Study on the mechanism of PAMAM(DETA as the core) against silica scale.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04932-9

By:

Wang, Li;
Lv, Chunsheng;
Liu, Zhinan;
Zhang, Na;
Zhou, Wanfu;
Wang, Jun

Publication type:

Article

Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04928-5

By:

El Khatabi, Khalil;
El-Mernissi, Reda;
Aanouz, Ilham;
Ajana, Mohammed Aziz;
Lakhlifi, Tahar;
Khan, Abbas;
Wei, Dong-Qing;
Bouachrine, Mohammed

Publication type:

Article

Monte Carlo simulation of molecular and structural properties of random copolymer thin films.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04927-6

By:

Wichai, Kamonthira;
Vao-soongnern, Visit

Publication type:

Article

A DFT calculation on nonenzymatic degradation of isoaspartic residue.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04920-z

By:

Sang-aroon, Wichien;
Phatchana, Ratchanee;
Tontapha, Sarawut;
Ruangpornvisuti, Vithaya

Publication type:

Article

Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04921-y

By:

Zhou, Ji;
Zou, Linhai;
Zhang, Xiaoyi;
Ji, Lixia;
Nezhad, Parvaneh Delir Kheirollahi

Publication type:

Article

Effect of alloy elements on iridium shear modulus by Ab initio analysis.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04909-8

By:

Liu, Zhengguang;
An, Panlong;
Wang, Gao

Publication type:

Article

First-principles study of the structural phase transition process of solid nitrogen under pressure.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04919-6

By:

Bai, Zhi-Xin;
Jiang, Cheng-Lu;
Zhu, Sheng-Hai;
Zhong, Mi;
Zhang, Ming-Jian;
Liu, Fu-Sheng;
Tang, Bin;
Liu, Qi-Jun;
Chang, Xiang-Hui

Publication type:

Article

The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04915-w

By:

Awang, Tadsanee;
Pongprayoon, Prapasiri

Publication type:

Article

Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04914-x

By:

Stankevich, Ksenia S.;
Lavrinenko, Anastasia K.;
Filimonov, Victor D.

Publication type:

Article

Correction to: Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14 N hyperfine coupling constants of nitroxide radicals.

Published in:

2021

By:

Gromov, Oleg I.

Publication type:

Correction Notice

Electronic and physical studies for Teflon FEP as a thermal control in low earth orbit reinforced with ZnO and SiO2 nanoparticles.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04912-z

By:

Hegazy, Maroof A.;
Ghoneim, Rasha;
Ezzat, Hend A.;
Yahia, Ibrahim S.;
Elhaes, Hanan;
Ibrahim, Medhat A.

Publication type:

Article

Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04911-0

By:

Tawiah, Anthony;
Pipim, George Baffour;
Tia, Richard;
Adei, Evans

Publication type:

Article

Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH3, H2O, and H2S) complexes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04904-z

By:

Rachida, Fodil;
Adlane, Sayede;
Majda, Sekkal-Rahal

Publication type:

Article

Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04903-0

By:

Wang, Ni;
Li, Kai;
Wang, Ying;
Wu, Zhijian

Publication type:

Article

Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04907-w

By:

Riaz, Saima;
Jaffar, Kinza;
Perveen, Mehvish;
Riaz, Ayesha;
Nazir, Sidra;
Iqbal, Javed

Publication type:

Article

Correction to: Simple, reliable, and universal metrics of molecular planarity.

Published in:

2021

By:

Lu, Tian

Publication type:

Correction Notice

Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04899-7

By:

Vessally, Esmail;
Ebadi, Abdol Ghaffar;
Heravi, Mohammad Reza Poor;
Habibzadeh, Sepideh;
Rostami, Zahra

Publication type:

Article

Quantum chemical study the on interaction between sulfanilamide drug and MgO nanocluster.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04898-8

By:

Sang, Xiao;
Derakhshandeh, Maryam

Publication type:

Article

Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04897-9

By:

Quintano, Mateus M.;
Rocha, Willian R.

Publication type:

Article

Estimation of conjugated C = C bonds effective number and conjugation energy of carotenoids.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04896-w

By:

Finkelshtein, Eugene I.;
Shamsiev, Ravshan S.

Publication type:

Article

Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04900-3

By:

Wang, Hailong;
Guan, Qiuping;
Wang, Xueye

Publication type:

Article

CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04893-z

By:

Tohidi, Somayeh;
Tohidi, Tavakkol;
Mohammadabad, Parvin Hamdi

Publication type:

Article

The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04895-x

By:

Kumar, V.;
Santosh, R.

Publication type:

Article

Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04886-y

By:

Deshmukh, Akash A.;
Bhatt, Jatin G.;
Gade, Prashant M.;
Pal, Snehanshu

Publication type:

Article

Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04885-z

By:

Pooventhiran, T.;
Marondedze, Ephraim Felix;
Govender, Penny Poomani;
Bhattacharyya, Utsab;
Rao, D. Jagadeeswara;
Aazam, Elham S.;
Kuthanapillil, Jinesh M.;
E, Tomlal Jose;
Thomas, Renjith

Publication type:

Article

Rise of silicene and its applications in gas sensing.

Published in:

2021

By:

Walia, Gurleen Kaur;
Randhawa, Deep Kamal Kaur;
Malhi, Kanwalpreet Singh

Publication type:

Literature Review

Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04883-1

By:

Borges, Alex Santos;
Dutra, José Diogo L.;
Santos, Gabriel Silva;
Diniz, Renata;
Kai, Jiang;
Araujo, Maria Helena

Publication type:

Article

Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04875-1

By:

Louis, Hitler;
Ifediora, Linda P.;
Enudi, Obieze C.;
Unimuke, Tomsmith O.;
Asogwa, Fredrick C.;
Moshood, Yusuff L.

Publication type:

Article

Thermal strain engineering of mechanical properties in Si-based hybrid sheets via molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04854-6

By:

Sadki, K.;
Saaoud, M.;
Drissi, L. B.

Publication type:

Article

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 10

Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation.

Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications.

Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein.

A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents.

Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds.

Study on the mechanism of PAMAM(DETA as the core) against silica scale.

Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease.

Monte Carlo simulation of molecular and structural properties of random copolymer thin films.

A DFT calculation on nonenzymatic degradation of isoaspartic residue.

Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde.

Effect of alloy elements on iridium shear modulus by Ab initio analysis.

First-principles study of the structural phase transition process of solid nitrogen under pressure.

The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies.

Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route.

Correction to: Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to <sup>14</sup> N hyperfine coupling constants of nitroxide radicals.

Electronic and physical studies for Teflon FEP as a thermal control in low earth orbit reinforced with ZnO and SiO<sub>2</sub> nanoparticles.

Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study.

Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH<sub>3</sub>, H<sub>2</sub>O, and H<sub>2</sub>S) complexes.

Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods.

Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study.

Correction to: Simple, reliable, and universal metrics of molecular planarity.

Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT.

Quantum chemical study the on interaction between sulfanilamide drug and MgO nanocluster.

Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen.

Estimation of conjugated C = C bonds effective number and conjugation energy of carotenoids.

Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer.

CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study.

The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study.

Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations.

Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.

Rise of silicene and its applications in gas sensing.

Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand.

Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system.

Thermal strain engineering of mechanical properties in Si-based hybrid sheets via molecular dynamics simulations.