Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 7

Results: 26

Acriflavine in aqueous solution: excitation and hydration.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05182-z

By:

Kostjukov, Victor

Publication type:

Article

Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys.

Published in:

2022

By:

Touam, S.;
Mounis, N.;
Boumaza, A.;
Ghemid, S.;
Meradji, H.;
Khenata, R.;
Bin Omran, S.;
Badi, N.;
Kushwaha, A. K.

Publication type:

Correction Notice

Theoretical study on the optical properties of an ESIPT-based fluorescent probe for phosgene.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05198-5

By:

Zheng, Zefei;
Liu, Xiaohu;
Ren, Zhanghao;
Wang, Lingling;
Zhao, Xiuhua;
Sun, Chaofan

Publication type:

Article

First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05197-6

By:

Wang, Chao;
Gao, Caihong;
Hou, Jianhua;
Duan, Qian

Publication type:

Article

Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05183-y

By:

Gupta, Mahesh Kumar;
Panwar, Vinay;
Mahapatra, R. P.

Publication type:

Article

Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05199-4

By:

Saidin, Syaharil;
Khairul, Wan M.;
Rahamathullah, Rafizah;
Mohammed, Mas;
Yusoff, Farhanini;
Sarih, Norazilawati Muhamad

Publication type:

Article

X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05181-0

By:

Kashyrina, Yaroslavna O.;
Muratov, Alexey S.;
Kazimirov, Volodymyr P.;
Roik, Olexandr S.

Publication type:

Article

In silico studies of the human IAPP in the presence of osmolytes.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05180-1

By:

Khan, Ashma;
Jahan, Ishrat;
Nayeem, Shahid M.

Publication type:

Article

Correction to: Electronic structure and interaction in CH4@ C60: a first‑principle investigation.

Published in:

2022

By:

Jia, Ang;
Huang, He;
Zuo, Zhong‑fu;
Peng, Yong-jin

Publication type:

Correction Notice

First-principles study of strain on BN-doped arsenene.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05186-9

By:

He, Jianlin;
Liu, Guili;
Li, Xinyue;
Wang, Haonan;
Zhang, Guoying

Publication type:

Article

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05179-8

By:

Al-Otaibi, Jamelah S.;
Shabeer, Muhammad;
Mary, Y. Sheena;
Mary, Y. Shyma;
Thomas, Renjith

Publication type:

Article

Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05185-w

By:

Mujwar, Somdutt;
Tripathi, Avanish

Publication type:

Article

Peptide mediated colorimetric detection of SARS-CoV-2 using gold nanoparticles: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05184-x

By:

Verma, Nitu;
Badhe, Yogesh;
Gupta, Rakesh;
Maparu, Auhin Kumar;
Rai, Beena

Publication type:

Article

Theoretical study on BTF-based cocrystals: effect of external electric field.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05178-9

By:

Zhang, Renfa;
Xia, Wenxin;
Xu, Xiaosong;
Ma, Peng;
Ma, Congming

Publication type:

Article

Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05177-w

By:

Lou, Zhaoyang;
Cheng, Chen;
Cui, Yingqi;
Tian, Hao

Publication type:

Article

CO2 capture and a route to transform it in formic acid: a theoretical approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05175-y

By:

Rios, Citlalli;
Salcedo, Roberto

Publication type:

Article

Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study.

Published in:

2022

By:

Rezayei, Elham;
Beheshtian, Javad;
Shayeganfar, Farzaneh;
Ramazani, Ali

Publication type:

Correction Notice

Electronic structure and interaction in CH4@C60: a first-principle investigation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05172-1

By:

Jia, Ang;
Huang, He;
Zuo, Zhong-fu;
Peng, Yong-jin

Publication type:

Article

Computational identification of bioactive compounds from Cydonia oblonga Mill. against hepatocellular carcinoma by targeting pTEN and HBx-interacting protein.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05170-3

By:

Khan, Elhan;
Ahmad, Iffat Zareen

Publication type:

Article

Correction to: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions.

Published in:

2022

By:

Pachpinde, Sushil;
HamsaPriya, M.;
Natarajan, Upendra

Publication type:

Correction Notice

Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaPxBi1−x alloys.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05167-y

By:

Touam, S.;
Mounis, N.;
Boumaza, A.;
Ghemid, S.;
Meradji, H.;
Khenata, R.;
Omran, S. Bin;
Badi, N.;
Kushwaha, A. K.

Publication type:

Article

Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and N2O (Conq, q=0,1 and n=4-9).

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05165-0

By:

Facio-Muñoz, José Guadalupe;
Hernández-Velázquez, David Alejandro;
Guzmán-Ramírez, Gregorio;
Flores-Moreno, Roberto;
Rodríguez-Zavala, J. G.;
Tenorio, Francisco J.

Publication type:

Article

Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.

Published in:

2022

By:

Sena Pinheiro, Alan;
Gargano, Ricardo;
dos Santos, Paulo Henrique Gomes;
de Macedo, Luiz Guilherme Machado

Publication type:

Correction Notice

Coarse-grained modeling of the calcium, sodium, magnesium and potassium cations interacting with proteins.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05154-3

By:

Lipska, Agnieszka G.;
Antoniak, Anna M.;
Wesołowski, Patryk;
Warszawski, Alan;
Samsonov, Sergey A.;
Sieradzan, Adam K.

Publication type:

Article

Correction to: Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin.

Published in:

2022

By:

Nejad, Marjan A.;
Umstätter, Philipp;
Urbassek, Herbert M.

Publication type:

Correction Notice

Identification of PRMT5 inhibitors with novel scaffold structures through virtual screening and biological evaluations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05125-8

By:

Zhang, Qian;
Zhang, Lun;
Jin, Jia;
Fan, Yaohua;
Wang, Xiaoguang;
Hu, Haofeng;
Ye, Xiaoqing;
Wang, Lei;
Cao, Chenxi;
Ye, Fei

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 7

Acriflavine in aqueous solution: excitation and hydration.

Correction to: Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaP<sub>x</sub>Bi<sub>1−x</sub> alloys.

Theoretical study on the optical properties of an ESIPT-based fluorescent probe for phosgene.

First-principle investigation of CO, CH<sub>4</sub>, and CO<sub>2</sub> adsorption on Cr-doped graphene-like hexagonal borophene.

Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy.

Theoretical assessments and optical and electrochemical properties of the alkoxylated bischalcone as emissive material in single-layer OLED.

X-ray diffraction study and molecular dynamic simulation of liquid Al-Cu alloys: a new data and interatomic potentials comparison.

In silico studies of the human IAPP in the presence of osmolytes.

Correction to: Electronic structure and interaction in CH<sub>4</sub>@ C<sub>60</sub>: a first‑principle investigation.

First-principles study of strain on BN-doped arsenene.

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.

Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans.

Peptide mediated colorimetric detection of SARS-CoV-2 using gold nanoparticles: a molecular dynamics simulation study.

Theoretical study on BTF-based cocrystals: effect of external electric field.

Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations.

CO<sub>2</sub> capture and a route to transform it in formic acid: a theoretical approach.

Correction to: Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first‑principles study.

Electronic structure and interaction in CH<sub>4</sub>@C<sub>60</sub>: a first-principle investigation.

Computational identification of bioactive compounds from Cydonia oblonga Mill. against hepatocellular carcinoma by targeting pTEN and HBx-interacting protein.

Correction to: Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions.

Phosphide in gallium bismuth: structural, electronic, elastic, and optical properties of GaP<sub>x</sub>Bi<sub>1−x</sub> alloys.

Electronic structure and reactivity indexes of cobalt clusters, both pure and mixed with NO and N2O (Conq, q=0,1 and n=4-9).

Correction to: Fully relativistic study of polyatomic closed shell E121X<sub>3</sub> (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.

Coarse-grained modeling of the calcium, sodium, magnesium and potassium cations interacting with proteins.

Correction to: Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin.

Identification of PRMT5 inhibitors with novel scaffold structures through virtual screening and biological evaluations.