Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 9

Results: 31

Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05705-2

By:

Chopra, Ishita;
Ola, Saraswati Kumari;
Gopalakrishnan, S.;
Dhayal, Veena

Publication type:

Article

An adsorption isotherm identification method based on CNN-LSTM neural network.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05704-3

By:

Liu, Kaidi;
Xie, Xiaohan;
Yan, Juanting;
Zhang, Sizong;
Zhang, Hui

Publication type:

Article

The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05703-4

By:

Wu, Nan;
Duan, Zi-Qiang;
Ji, Bao-Cheng;
Bai, Yan-Hong

Publication type:

Article

Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr2+ encapsulation in different solvent medium.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05701-6

By:

Patidar, Rajesh;
Gupta, Hariom;
Savita, Aman

Publication type:

Article

A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05700-7

By:

Pornin, Wirachai;
Phatchana, Ratchanee;
Somboon, Titikan;
Ruangpornvisuti, Vithaya;
Sang-aroon, Wichien

Publication type:

Article

The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05694-2

By:

Zhang, Yan;
Zhang, Hong;
Chen, Tao;
An, Libao

Publication type:

Article

Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05698-y

By:

Sabbar, Ehsan H.;
Al-Zubaidi, Hazim A.;
Kurdi, Aous H.;
Ibrahim, Isam M.;
Ali, Iftikhar M.

Publication type:

Article

CO to formaldehyde transformation study on pristine and Au-modified BaTiO3(001) through DFT calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05697-z

By:

Comparán-Padilla, Víctor E.;
Romero-de la Cruz, María Teresa;
García-Díaz, Reyes;
Pérez-Camacho, Odilia

Publication type:

Article

The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05696-0

By:

Toumiat, Amor;
May, Abdelghani

Publication type:

Article

A semiempirical method optimized for modeling proteins.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05695-1

By:

Stewart, James J. P.;
Stewart, Anna C.

Publication type:

Article

Nanoscale friction behavior and deformation during copper chemical mechanical polishing process.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05699-x

By:

Ngo, Thi-Thuy Binh;
Nguyen, Van-Thuc;
Fang, Te-Hua

Publication type:

Article

A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05693-3

By:

Chataoui, Hassan;
Mekkaoui, Ayoub Abdelkader;
Elmouli, Hamid;
Bahsis, Lahoucine;
Anane, Hafid;
El Houssame, Soufiane

Publication type:

Article

Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05691-5

By:

Li, Xian;
Zhang, Zhichao;
Wang, Yijun

Publication type:

Article

In silico investigation of a novel anti-EGFR scFv-IL-24 fusion protein induces apoptosis in malignant cells.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05690-6

By:

Zaroon;
yousaf, Numan;
Aslam, Shakira;
Qureshi, Shahnila;
Bashir, Hamid

Publication type:

Article

Fractal nature of benzene stacking interactions.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05689-z

By:

Jovanović, Nenad;
Etinski, Mihajlo;
Stanković, Ivana M.

Publication type:

Article

Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05688-0

By:

Ouled Aitouna, Anas;
Barhoumi, Ali;
El Alaoui El Abdallaoui, Habib;
Mazoir, Noureddine;
Elalaoui Belghiti, Mohammed;
Syed, Asad;
Bahkali, Ali H.;
Verma, Meenakshi;
Zeroual, Abdellah

Publication type:

Article

DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05687-1

By:

Cuautli, Cristina;
Loeza-Ruano, Melany;
Palomino-Asencio, Luz;
García-Hernández, Erwin

Publication type:

Article

Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05681-7

By:

Yang, Lei;
Liu, Wen-Lang;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Liu, Zheng-Tang;
Zheng, Wei

Publication type:

Article

Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05685-3

By:

de Castro Silva Junior, Henrique;
Antunes, Uhil;
dos Santos, Aline Joana Rolina Wohlmuth Alves;
Moreira, Eduardo Ceretta

Publication type:

Article

Effect of solvents on intra- and inter-molecular interactions of oligothiophenes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05684-4

By:

Akman, Feride

Publication type:

Article

Adsorption behavior of O2 on U–Nb surface: a first-principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05683-5

By:

Zeng, Yizhi;
Qin, Mingao;
Zhou, Feng;
Xie, Chen;
Gong, Lei;
Ou, Sicong;
Zhou, Yongtao

Publication type:

Article

Investigation of catalytic activity of metal doped nanocages (Ni-C72 and Ni-Al36P36) for ozone decomposition to oxygen molecules.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05682-6

By:

Bayati, Alaa DHARI JAWAD Al-;
Al-dolaimy, F.;
Batoo, Khalid Mujasam;
Hussain, Sajjad;
Al-Iessa, Murtadha Sabah;
Thabit, Russul;
Rasen, Fadhil A.;
Aziz, Qusay Husam;
Jwaid, Maher Mohammed;
Alawady, Ahmed R.;
Alsaalamy, Ali Hashiem

Publication type:

Article

Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05686-2

By:

Ri, Song-Kyun;
Kang, Jin-Hyok;
Pak, Myong-Chol;
Ri, Mun-Hyok;
Ri, Chung-Nam;
Choe, Mun-Il;
Ju, Kyong-Sik

Publication type:

Article

Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05680-8

By:

Jin, Ruifa;
Zhang, Xinhao;
Xin, Jingfan;
Xiao, Wenmin

Publication type:

Article

Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05672-8

By:

Gautam, Varsha;
Mishra, Mirtunjai;
Thapa, Khem B.;
Kumar, Jitendra;
Singh, Devendra;
Kumar, Devesh

Publication type:

Article

Möbius carbon nanobelts interacting with heavy metal nanoclusters.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05669-3

By:

Aguiar, C.;
Dattani, N.;
Camps, I.

Publication type:

Article

A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction's mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05665-7

By:

Boutadghart, Tarik;
Ghailane, Rachida

Publication type:

Article

Role of graphene in scavenging methyl cations: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05662-w

By:

Laskar, Baharul Islam;
Mishra, Abhishek Kumar;
Shukla, Pradeep Kumar

Publication type:

Article

Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05656-8

By:

Sun, Zi-Jian;
Li, Hui;
Zhu, Weihua

Publication type:

Article

Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05650-0

By:

Al-Qattan, Mohammed Nooraldeen Mahmod;
Mordi, Mohd Nizam

Publication type:

Article

Uncovering the interactions between PME and PMEI at the gene and protein levels: Implications for the design of specific PMEI.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05644-y

By:

Wang, Yueteng;
Zhang, Derong;
Huang, Lifen;
Zhang, Zelan;
Shi, Quanshan;
Hu, Jianping;
He, Gang;
Guo, Xiaoqiang;
Shi, Hang;
Liang, Li

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 9

Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights.

An adsorption isotherm identification method based on CNN-LSTM neural network.

The crucial role of Y109 and R162 as catalytic residues of nanoKAZ: insights from molecular docking, molecular dynamics simulation, and quantum chemical investigations.

Computational insight towards the binding affinity and participation of aliphatic unsaturated sidearms of aza-18-crown-6 extractants for Sr<sup>2+</sup> encapsulation in different solvent medium.

A DFT study on non-enzymatic degradations of anti-tuberculosis drug isoniazid.

The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study.

Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation.

CO to formaldehyde transformation study on pristine and Au-modified BaTiO<sub>3</sub>(001) through DFT calculations.

The FP-LAPW/GAM-MPW1K approach: a reliable abinitio method for calculating the band gap of II-VI semiconductors monochalcogenides.

A semiempirical method optimized for modeling proteins.

Nanoscale friction behavior and deformation during copper chemical mechanical polishing process.

A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide.

Penetration resistance of graphene oxide/epoxy resin coating—A molecular dynamics investigation.

In silico investigation of a novel anti-EGFR scFv-IL-24 fusion protein induces apoptosis in malignant cells.

Fractal nature of benzene stacking interactions.

Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane.

DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene.

Analysis of the initial reaction mechanism of TKX-50 based on Raman intensity.

Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview.

Effect of solvents on intra- and inter-molecular interactions of oligothiophenes.

Adsorption behavior of O<sub>2</sub> on U–Nb surface: a first-principles study.

Investigation of catalytic activity of metal doped nanocages (Ni-C<sub>72</sub> and Ni-Al<sub>36</sub>P<sub>36</sub>) for ozone decomposition to oxygen molecules.

Theoretical investigation of adsorption characteristics of typical additives for zinc electroplating.

Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications.

Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (C<sub>N</sub>MIM.PF<sub>6</sub>) ionic liquid crystal molecules investigated by computational methods.

Möbius carbon nanobelts interacting with heavy metal nanoclusters.

A molecular electron density theory study of asymmetric Diels–Alder [4 + 2] reaction's mechanism of furan with three substituted alkynes (5-R substituted-3-(3-(phenylsulfonyl)-propioloyl)-oxazolidin-2-one).

Role of graphene in scavenging methyl cations: a DFT study.

Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressure.

Development and application of fragment-based de novo inhibitor design approaches against Plasmodium falciparum GST.

Uncovering the interactions between PME and PMEI at the gene and protein levels: Implications for the design of specific PMEI.