Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 2

Results: 29

Hydrogen physisorption on the (BeO)n, B2H4(Be,Ti), and B6Ti3 metal clusters: a computational study of energies and atomic charges.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05432-0

By:

Vasconcellos, L. C.;
de Carvalho, E. F. V.;
Roberto-Neto, O.

Publication type:

Article

First-principles calculations of Mg2FeH6 under high pressures and hydrogen storage properties.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05463-1

By:

Ziani, H.;
Gueddim, A.;
Bouarissa, N.

Publication type:

Article

Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05450-6

By:

Kuo, Jenn-Kun;
Tsai, Yu-Ting;
Huang, Pei-Hsing;
Lee, Chien-Hui;
Lin, Chun-Hung

Publication type:

Article

Solar photodegradation of Rhodamine B dye by Cu2O/TiO2 heterostructure: experimental and computational studies of degradation and toxicity.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05449-z

By:

Messaadia, L.;
Kiamouche, S.;
Lahmar, H.;
Masmoudi, R.;
Boulahbel, H.;
Trari, M.;
Benamira, M.

Publication type:

Article

Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05448-0

By:

Song, Xiaomin;
Wang, Meishan;
Zhao, Yanliang;
Yang, Chuanlu;
Ma, Xiaoguang;
Pang, Weixiu;
Li, Yuanju

Publication type:

Article

CO2 adsorption enhancement and charge transfer characteristics for composite graphene doped with atoms at defect sites.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05464-0

By:

Yang, Ning;
Liu, Zhenyu;
Zhou, Yunlong

Publication type:

Article

TDDFT calculations of the PETN's ultraviolet absorption spectrum under the electric field loading.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05446-2

By:

Zhang, Bao-sen;
Zhang, Shu-hai;
Ren, Fu-de;
Gou, Rui-jun;
Feng, Shang-biao

Publication type:

Article

Fragmentation route of doubly ionized benzene, aniline, and nitroanilines monomers using a novel protocol from density functional theory and QTAIM.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05461-3

By:

Oliveira, Carlos X.;
Costa, Fabio L.P.;
Mota, Gunar V. S.

Publication type:

Article

Intermolecular interactions between the heavy-atom analogues of acetylene T2H2 (T = Si, Ge, Sn, Pb) and HCN.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05459-x

By:

Chen, Yishan;
Yao, Lifeng;
Wang, Fan

Publication type:

Article

Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMo6O24]5−.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05458-y

By:

Almi, Meriem;
Zhou, Meijuan;
Saal, Amar;
Springborg, Michael

Publication type:

Article

Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05455-1

By:

Wu, Min;
Gao, Feng;
Li, Xiaofang;
Guo, Jun;
Wang, Tegexibaiyin;
Zhang, Feng

Publication type:

Article

Targeting Y220C mutated p53 by Foeniculum vulgare-derived phytochemicals as cancer therapeutics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05454-2

By:

Garg, Saksham;
Singh, Japneet;
Verma, Smita Rastogi

Publication type:

Article

Insight into the glycerol extraction from biodiesel using deep eutectic solvents.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05453-3

By:

Sailau, Zhassulan;
Serikkanov, Abay;
Kemelbekova, Ainagul;
Shongalova, Aigul;
Zhantuarov, Sultan;
Almas, Nurlan;
Aldongarov, Anuar;
Toshtay, Kainaubek

Publication type:

Article

Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05451-5

By:

Rodrigues, José L.;
Ligorio, Raphael F.;
Krawczuk, Anna;
Diniz, Renata;
Dos Santos, Leonardo H. R.

Publication type:

Article

Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05445-3

By:

Ammasi, Arunkumar;
Iruthayaraj, Ragavan;
Munusamy, Anbarasan Ponnusamy;
Shkir, Mohd

Publication type:

Article

Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05444-4

By:

Souza, Larissa. C. A.;
Abreu, Regis V. A.;
Guerreiro, Mário C.;
Oliveira, Juliano E.;
Anconi, Cleber P. A.

Publication type:

Article

A PLS study on the psychotropic activity for a series of cannabinoid compounds.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05443-5

By:

Chiari, Laise P. A.;
da Silva, Aldineia P.;
Honório, Kathia M.;
da Silva, Albérico B. F.

Publication type:

Article

The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05447-1

By:

Hu, Song;
Wang, Peijie;
Gao, Rui;
Bi, Fenglei;
Shi, Xue-Rong

Publication type:

Article

Density function theory calculation to study the oxidation potential of electron-donating compounds; affirming the oxidation mechanism by NICS calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05431-1

By:

Beheshti, Abolghasem;
Pourbasheer, Eslam;
Ganjali, Mohammad Reza

Publication type:

Article

Theoretic measure and thermal properties of a standard Morse potential model.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05441-z

By:

Onate, C. A.;
Okon, I. B.;
Vincent, U. E.;
Omugbe, E.;
Eyube, E. S.;
Onyeaju, M. C.;
Jude, G. O.

Publication type:

Article

Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05434-y

By:

Duran, Shahid;
Moin, Syed Tarique

Publication type:

Article

Multilamellar spherical micelles of alkali lignin: dissipative particle dynamics simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05442-6

By:

Zhu, Guodian;
Shang, Jingqi;
Wen, Weihong;
Li, Yuanyuan;
Yin, Guoqiang

Publication type:

Article

Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05440-0

By:

Li, Hong-Yan;
Wei, Ding;
Du, Yi-Hua;
Liu, Zheng-Tang;
Bai, Zhi-Xin;
Liu, Fu-Sheng;
Liu, Qi-Jun

Publication type:

Article

Non-covalent interactions in the monohydrated complexes of 1,2,3,4–tetrahydroisoquinoline.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05438-8

By:

Das, Santu;
Chakraborty, Abhijit

Publication type:

Article

Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05428-w

By:

Alpízar-Pedraza, Daniel;
Veulens, Ania de la Nuez;
Ginarte, Yoanna María Álvarez;
Piloto-Ferrer, Janet;
Sánchez-Lamar, Ángel

Publication type:

Article

A comprehensive correlated analysis of Ra-Doped (ZnO2, ZnO) for optoelectronic applications: a first-principle study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05425-z

By:

Moin, Muhammad;
Anwar, Abdul Waheed;
Ali, Anwar;
Nabi, Shafqat;
Bashir, M. Zeeshan;
Ali, Shahid;
Bilal, Shahid;
Haq, Najam Ul

Publication type:

Article

In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05422-2

By:

Hossen, Md. Rubel;
Biswas, Sourav;
Ali, Md. Ackas;
Halim, Mohammad A.;
Ullah, M Obayed

Publication type:

Article

Molecular dynamics simulations of the decomposition and Us–Up relationship of RDX molecular crystal subjected to high velocity impact.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05421-3

By:

Pahari, P.;
Rao, A. D. P.;
Warrier, M.

Publication type:

Article

Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-022-05426-y

By:

Kadhim, Mustafa M.;
Taban, Taleeb Zedan;
Abdullaha, Sallalh Ahmed;
Alnasoud, N.;
Hachim, Safa K.;
Alomar, S.

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 2

Hydrogen physisorption on the (BeO)<sub>n</sub>, B<sub>2</sub>H<sub>4</sub>(Be,Ti), and B<sub>6</sub>Ti<sub>3</sub> metal clusters: a computational study of energies and atomic charges.

First-principles calculations of Mg<sub>2</sub>FeH<sub>6</sub> under high pressures and hydrogen storage properties.

Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach.

Solar photodegradation of Rhodamine B dye by Cu<sub>2</sub>O/TiO<sub>2</sub> heterostructure: experimental and computational studies of degradation and toxicity.

Molecular structure and spectroscopic properties of two radicals of C<sub>4</sub>H<sub>2</sub>N: a DFT study.

CO<sub>2</sub> adsorption enhancement and charge transfer characteristics for composite graphene doped with atoms at defect sites.

TDDFT calculations of the PETN's ultraviolet absorption spectrum under the electric field loading.

Fragmentation route of doubly ionized benzene, aniline, and nitroanilines monomers using a novel protocol from density functional theory and QTAIM.

Intermolecular interactions between the heavy-atom analogues of acetylene T<sub>2</sub>H<sub>2</sub> (T = Si, Ge, Sn, Pb) and HCN.

Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMo<sub>6</sub>O<sub>24</sub>]<sup>5−</sup>.

Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation.

Targeting Y220C mutated p53 by Foeniculum vulgare-derived phytochemicals as cancer therapeutics.

Insight into the glycerol extraction from biodiesel using deep eutectic solvents.

Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules.

Molecular engineering on D-π-A organic dyes with flavone-based different acceptors for highly efficient dye-sensitized solar cells using experimental and computational study.

Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method.

A PLS study on the psychotropic activity for a series of cannabinoid compounds.

The adsorption of single Au atom and nucleation on γ-Al<sub>2</sub>O<sub>3</sub> surfaces.

Density function theory calculation to study the oxidation potential of electron-donating compounds; affirming the oxidation mechanism by NICS calculations.

Theoretic measure and thermal properties of a standard Morse potential model.

Structure and dynamics of 5-lipoxygenase and its complexes — a molecular dynamics simulation study.

Multilamellar spherical micelles of alkali lignin: dissipative particle dynamics simulations.

Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at).

Non-covalent interactions in the monohydrated complexes of 1,2,3,4–tetrahydroisoquinoline.

Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study.

A comprehensive correlated analysis of Ra-Doped (ZnO<sub>2</sub>, ZnO) for optoelectronic applications: a first-principle study.

In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways.

Molecular dynamics simulations of the decomposition and U<sub>s</sub>–U<sub>p</sub> relationship of RDX molecular crystal subjected to high velocity impact.

Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug.