Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 12

Results: 33

Single-layered fluorinated graphene nanopores for H2/CH4 and H2/CO2 separation with high efficiency and selectivity.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05400-8

By:

Wang, Tian;
Liu, Lu;
Perez-Aguilar, Jose Manuel;
Gu, Zonglin

Publication type:

Article

Simulation and experimental study on the incompatibility issue between ADN and isocyanate.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05399-y

By:

Sheibani, Nasser

Publication type:

Article

A DFT approach towards understanding the thermal stability of TKX-50 and their key precursors through band gaps and MESP.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05398-z

By:

Adak, P. K.;
Singh, Sunil Kumar;
Singh, Jaivindra;
Mahesh, Siribattula;
Jain, M. K.;
Sagar, P. Anand Kumar;
Banerjee, Shaibal;
Khan, Md Abdul Shafeeuulla

Publication type:

Article

Evaluation of darrow red–organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05397-0

By:

Takeshita, Tatsuya;
Kinoshita, Dai

Publication type:

Article

A first-principles study: single-layer TiS2 modified by non-metal doping.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05396-1

By:

Chen, Shu;
Yang, Lu;
Bao, Jinlin;
Wang, Duo

Publication type:

Article

Cancer regulator EGFR-ErbB4 heterodimer is stabilized through glycans at the dimeric interface.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05395-2

By:

Motamedi, Zahra;
Shahsavari, Mehri;
Rajabi-Maham, Hassan;
Azimzadeh Irani, Maryam

Publication type:

Article

Diffusion coefficients of electrorheological complex (dusty) plasmas.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05394-3

By:

Shakoori, Muhammad Asif;
He, Maogang;
Shahzad, Aamir;
Khan, Misbah

Publication type:

Article

Comprehensive theoretical study on safety performance and mechanical properties of 3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) via molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05393-4

By:

Huang, Ying;
Gou, Ruijun;
Zhang, Shuhai;
Yuan, Xiaofeng;
Chen, Yahong

Publication type:

Article

ADMETboost: a web server for accurate ADMET prediction.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05373-8

By:

Tian, Hao;
Ketkar, Rajas;
Tao, Peng

Publication type:

Article

In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05391-6

By:

Portilla-Martínez, Andrés;
Ortiz-Flores, Miguel;
Hidalgo, Isabel;
Gonzalez-Ruiz, Cristian;
Meaney, Eduardo;
Ceballos, Guillermo;
Nájera, Nayelli

Publication type:

Article

Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05389-0

By:

Ghesmati, Zeinab;
Mokhtari, Samira;
Parvanak, Maliheh;
Siahkouhi, HamidReza;
Taheri-Anganeh, Mortaza;
Ahmadi, Khadijeh;
Zarezade, Vahid;
Vahedi, Farzaneh;
Shajirat, Zeinab;
Nezafat, Navid;
Movahedpour, Ahmad

Publication type:

Article

Study of optical absorption cross-section spectra and high-order harmonic generation of thymine, thymine glycol, and thymine dimer molecules.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05388-1

By:

Mohammadtabar, Fatemeh;
Rajaie Khorasani, Reza;
Mohammadi-Manesh, Hossein;
Kazempour, Ali

Publication type:

Article

Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05380-9

By:

Hang, Gui-yun;
Wang, Tao;
Wang, Jin-tao;
Yu, Wen-li;
Shen, Hui-ming

Publication type:

Article

Exploring the thermal conductivity and mechanical properties of BN-doped graphyne.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05379-2

By:

Senturk, Ahmet Emin;
Akgün, Gökçe

Publication type:

Article

DFT study on the removal of polyacrylamide by titanium dioxide nanoparticles/polyacrylonitrile (rTiO2@PAC) composite in aqueous solutions.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05390-7

By:

Mahdavian, Leila

Publication type:

Article

Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05387-2

By:

Wang, Guixiu;
Han, Qing;
Zhu, Rongxiu

Publication type:

Article

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05386-3

By:

Kosar, Naveen;
Ayub, Khurshid;
Gilani, Mazhar Amjad;
Arshad, Muhammad;
Mahmood, Tariq

Publication type:

Article

Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05385-4

By:

Al-Anbari, Hayder Hamid;
Mahdi, Zena Abdul-Ameer;
Zandi, Hasan;
Karimi, Maryam

Publication type:

Article

Computer simulation and modeling the metal to insulating transition of liquid mercury via pair, empirical, and many-body potentials.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05372-9

By:

Karimi, Hedayat

Publication type:

Article

Investigation of G4(MP2)-XK theory for antimony compounds' thermochemistry.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05378-3

By:

de Souza Silva, Cleuton;
das Chagas Alves Lima, Francisco

Publication type:

Article

Theoretically unveiling the effect of solvent polarities on ESDPT mechanisms and photophysical properties of hydroxyanthraquinones.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05383-6

By:

Xu, Xin;
Zhang, Zeran;
Zhang, Yajie;
Jin, Linyue;
Cheng, Qian;
Liu, Fang;
Sun, Chaofan

Publication type:

Article

Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05382-7

By:

Saeed, Muhammad Umar;
Hadia, N. M. A.;
Iqbal, Javed;
Hessien, M. M.;
Shawky, Ahmed M.;
Ans, Muhammad;
Alatawi, Naifa S.;
Khera, Rasheed Ahmad

Publication type:

Article

Quantum chemical modeling of the thermodynamics of the formation of Au(III), Pd(II), and Pt(II) chloride complexes.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05381-8

By:

Petrov, Alexander I.

Publication type:

Article

ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05377-4

By:

Wei, Huanan;
Li, Tianpeng;
Yao, Kai;
Xuan, Zhaolong

Publication type:

Article

5D-QSAR studies of 1H-pyrazole derivatives as EGFR inhibitors.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05370-x

By:

Qin, Daogang;
Zeng, Xiaoqi;
Zhao, Tiansheng;
Cai, Biying;
Yang, Bowen;
Tu, Guogang

Publication type:

Article

A molecular dynamics study on the diffusion and imprint ability of spectinomycin under different sizes of aniline oligomers.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05371-w

By:

Douykhumklaw, Chanadan;
Sutthibutpong, Thana

Publication type:

Article

Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO3)2 system.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05376-5

By:

Chang, Shuang-jun;
Ren, Fu-de;
Wu, Hao;
Wang, Jiu-ning

Publication type:

Article

The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05375-6

By:

Wang, Yifei;
Wang, Junkai;
Wang, Tianqi;
Qi, Haixin

Publication type:

Article

Influence of the metal − support and metal − metal interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05374-7

By:

Prates, Letícia M.;
De M. Carneiro, José W.;
De M. Cruz, Maurício T.

Publication type:

Article

Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05364-9

By:

Hameed, Shanza;
Gul, Shehla;
Ans, Muhammad;
Bhatti, Ijaz Ahmed;
Ayub, Khurshid;
Iqbal, Javed;
Khera, Rasheed Ahmad

Publication type:

Article

Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05362-x

By:

Gul, Shehla;
Rasool, Alvina;
Hameed, Shanza;
Shehzad, Rao Aqil;
Ayub, Khurshid;
Ans, Muhammad;
Iqbal, Javed

Publication type:

Article

Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05356-9

By:

Aghamohammadi, Mohammad;
Sirouspour, Mehdi;
Goncalves, Arlan S.;
França, Tanos Celmar Costa;
LaPlante, Steven R.;
Shahdousti, Parvin

Publication type:

Article

Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05369-4

By:

U, Abdulkareem;
Kartha, Thejus R;
Madhurima, V

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 12

Single-layered fluorinated graphene nanopores for H<sub>2</sub>/CH<sub>4</sub> and H<sub>2</sub>/CO<sub>2</sub> separation with high efficiency and selectivity.

Simulation and experimental study on the incompatibility issue between ADN and isocyanate.

A DFT approach towards understanding the thermal stability of TKX-50 and their key precursors through band gaps and MESP.

Evaluation of darrow red–organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies.

A first-principles study: single-layer TiS<sub>2</sub> modified by non-metal doping.

Cancer regulator EGFR-ErbB4 heterodimer is stabilized through glycans at the dimeric interface.

Diffusion coefficients of electrorheological complex (dusty) plasmas.

Comprehensive theoretical study on safety performance and mechanical properties of 3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) via molecular dynamics simulation.

ADMETboost: a web server for accurate ADMET prediction.

In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate.

Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study.

Study of optical absorption cross-section spectra and high-order harmonic generation of thymine, thymine glycol, and thymine dimer molecules.

Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method.

Exploring the thermal conductivity and mechanical properties of BN-doped graphyne.

DFT study on the removal of polyacrylamide by titanium dioxide nanoparticles/polyacrylonitrile (rTiO<sub>2</sub>@PAC) composite in aqueous solutions.

Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines.

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications.

Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments.

Computer simulation and modeling the metal to insulating transition of liquid mercury via pair, empirical, and many-body potentials.

Investigation of G4(MP2)-XK theory for antimony compounds' thermochemistry.

Theoretically unveiling the effect of solvent polarities on ESDPT mechanisms and photophysical properties of hydroxyanthraquinones.

Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach.

Quantum chemical modeling of the thermodynamics of the formation of Au(III), Pd(II), and Pt(II) chloride complexes.

ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants.

5D-QSAR studies of 1H-pyrazole derivatives as EGFR inhibitors.

A molecular dynamics study on the diffusion and imprint ability of spectinomycin under different sizes of aniline oligomers.

Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO<sub>3</sub>)<sub>2</sub> system.

The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation.

Influence of the metal − support and metal − metal interactions on Pd nucleation and NO adsorption in a Pd<sub>4</sub>/γ-Al<sub>2</sub>O<sub>3</sub> (110D) model.

Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior.

Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties.

Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19.

Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study.