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

Results: 29

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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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

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

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

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.

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.

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

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

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.

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

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

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.

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

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.

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

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

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

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.