Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 11

Results: 39

Mechanisms of ethyne oxidation catalyzed by LMnO3 (L = O−, Cl, NPH3, CH3, and Cp): a density functional theory study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04569-0

By:

Aniagyei, Albert;
Kwawu, Caroline;
Harrison, Jerry Joe E. K.;
Kwakye, Ralph

Publication type:

Article

Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04562-7

By:

Wang, Xin-Ke;
Zhao, Ying;
Zhao, Feng-Qi;
Xu, Si-Yu;
Ju, Xue-Hai

Publication type:

Article

Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04561-8

By:

Dong, Xuanchen;
Wang, Ming;
He, Qi;
She, Anqi;
Dong, Yanhua

Publication type:

Article

Prediction of injection molding parameters for symmetric spur gear.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04560-9

By:

Dhaduti, Sandeep C.;
Sarganachari, S. G.;
Patil, Arun Y.;
Yunus Khan, T. M.

Publication type:

Article

A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04559-2

By:

Gowdini, E.;
Ahmad, A. A.;
Mabudi, A.;
Hadipour, N. L.;
Kharazian, B.

Publication type:

Article

Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analysis.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04557-4

By:

Jha, Rajat Kumar;
Khan, Rameez Jabeer;
Amera, Gizachew Muluneh;
Singh, Ekampreet;
Pathak, Amita;
Jain, Monika;
Muthukumaran, Jayaraman;
Singh, Amit Kumar

Publication type:

Article

Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04555-6

By:

Huang, Yan;
Zhang, Qian;
Zhan, Le-Wu;
Hou, Jing;
Li, Bin-Dong

Publication type:

Article

In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04553-8

By:

de la Nuez Veulens, Ania;
Rodríguez Fernández, Rolando E.;
Álvarez Ginarte, Yoanna M.;
Montero Cabrera, Luis A.

Publication type:

Article

Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04548-5

By:

da Silva, Guilherme C. Q.;
Silva, Gabriel M.;
Tavares, Frederico W.;
Fleming, Felipe P.;
Horta, Bruno A. C.

Publication type:

Article

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04536-9

By:

Grillo, Igor Barden;
Bachega, José Fernando Ruggiero;
Timmers, Luis Fernando S. M.;
Caceres, Rafael A.;
de Souza, Osmar Norberto;
Field, Martin J.;
Rocha, Gerd Bruno

Publication type:

Article

Overlap properties of chemical bonds in generic systems including unusual bonding situations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04535-w

By:

Moura, Renaldo T. Jr;
Carneiro Neto, Albano N.;
Malta, Oscar L.;
Longo, Ricardo L.

Publication type:

Article

A comparison study of C19T (T = C, Cr, Ti, Fe, and Ni) nanocages by first-principle DFT calculation for removal of ozone-destroyer pollutants.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04532-z

By:

Khakpour, Reza;
Peyravi, Majid;
Jahanshahi, Mohsen

Publication type:

Article

Nonlinear optical properties and spectroscopic characterization of Y-shaped polymer using quantum chemical approach.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04517-y

By:

Naganathappa, Mahadevappa;
Ravula, Sampath;
Kolli, Balakrishna;
Chaudhari, Ajay

Publication type:

Article

Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04484-4

By:

Galvão, Breno R. L.;
Viegas, Luís P.;
Salahub, Dennis R.;
Lourenço, Maicon P.

Publication type:

Article

Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge)

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04596-x

By:

Zhao, Qiang

Publication type:

Article

Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04594-z

By:

Aldoshin, S. M.;
Bozhenko, K. V.;
Utenyshev, A. N.;
Sanina, N. A.;
Emel’yanova, N. S.

Publication type:

Article

Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04591-2

By:

Yuan, Yongna;
Mills, Matthew J. L.;
Li, Fuyang;
Du, Yuhong;
Wei, Jiaxuan;
Su, Wei

Publication type:

Article

Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04590-3

By:

Farooqi, Bilal Ahmad;
Yar, Muhammad;
Ashraf, Ayesha;
Farooq, Umar;
Ayub, Khurshid

Publication type:

Article

A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04585-0

By:

Khorief Nacereddine, Abdelmalek

Publication type:

Article

DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04592-1

By:

Foadin, Crevain Souop Tala;
Nya, Fridolin Tchangnwa;
Ejuh, Geh Wilson;
Malloum, Alhadji;
Conradie, Jeanet;
Ndjaka, Jean Marie

Publication type:

Article

Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04564-5

By:

Bystrov, Vladimir S.;
Coutinho, Jose;
Zelenovskiy, Pavel S.;
Nuraeva, Alla S.;
Kopyl, Svitlana;
Filippov, Sergei V.;
Zhulyabina, Olga A.;
Tverdislov, Vsevolod A.

Publication type:

Article

A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04570-7

By:

Abedini, Nastaran;
Kassaee, Mohammad Z.

Publication type:

Article

New pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole, by DFT.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04575-2

By:

Ahmadi, Aliakbar;
Kassaee, Mohamad Z.;
Ayoubi-Chianeh, Mojgan;
Fattahi, Alireza

Publication type:

Article

Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04584-1

By:

Holtomo, Olivier;
Hadidjatou, Hamadou;
Tandong, Ayiseh Frederick;
Nsangou, Mama;
Motapon, Ousmanou

Publication type:

Article

The antioxidant capacity of an imidazole alkaloids family through single-electron transfer reactions.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04583-2

By:

Pérez-González, Adriana;
García-Hernández, Erwin;
Chigo-Anota, Ernesto

Publication type:

Article

Gas separation using graphene nanosheet: insights from theory and simulation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04581-4

By:

Fatemi, S. Mahmood;
Fatemi, Seyed Jamilaldin;
Abbasi, Zeynab

Publication type:

Article

Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04579-y

By:

Yin, Z. K.;
Chen, J. S.;
Zhang, P. L.;
Yu, Z. S.;
Zhang, Y. Z.;
Chun, Y.;
Lu, H.

Publication type:

Article

Halogen bonds on substituted dibromonitrobenzene derivatives.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04566-3

By:

Ternavisk, Ricardo R.;
Duarte, Vitor S.;
Custódio, Jean M. F.;
Hernández, Gerardo A.;
Romero, José A.;
Camargo, Ademir J.;
Napolitano, Hamilton B.

Publication type:

Article

Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04582-3

By:

Akuamoah, Daniel Aboagye;
Tia, Richard;
Adei, Evans

Publication type:

Article

Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04580-5

By:

das Neves, Paulo A. P. F. G.;
Lobato, Cleison C.;
Ferreira, Lanalice R.;
Bragança, Vitor A. N.;
Veiga, Andrex A. S.;
Ordoñez, Maritza E.;
Barros, Valéria A.;
de Aguiar, Christiane P. O.;
Borges, Rosivaldo S.

Publication type:

Article

van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04577-0

By:

Lu, Tian;
Chen, Qinxue

Publication type:

Article

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04576-1

By:

Silva, Frederico Teixeira;
Rocha-Santos, Acassio;
Firme, Caio L.;
De Souza, Leonardo A.;
Anjos, Italo C.;
Belchior, Jadson C.

Publication type:

Article

On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04572-5

By:

Rodrigues, Gerlânia F.;
Aguiar, Eduardo C.

Publication type:

Article

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04571-6

By:

Maia, Julio Daniel Carvalho;
dos Anjos Formiga Cabral, Lucidio;
Rocha, Gerd Bruno

Publication type:

Article

The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04574-3

By:

Adeniyi, Adebayo A.;
Akintayo, Cecilia O.;
Akintayo, Emmanuel T.;
Conradie, Jeanet

Publication type:

Article

Eigensolution techniques, expectation values and Fisher information of Wei potential function.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04573-4

By:

Onate, C. A.;
Onyeaju, M. C.;
Bankole, D. T.;
Ikot, A. N.

Publication type:

Article

Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04568-1

By:

Zhang, Jing;
Yang, Junyu;
Cheng, Lihong;
Wang, Yan;
Feng, Gang

Publication type:

Article

Photoinduced degradation of indigo carmine: insights from a computational investigation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04567-2

By:

Filho, Antonio H. da S.;
Candeias, Flaviana S.;
da Silva, Sebastião C.;
Vicentini, Fernando Campanhã;
Assumpção, Mônica H. M. T.;
Brown, Alex;
de Souza, Gabriel L. C.

Publication type:

Article

Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04565-4

By:

Mehrabpour, Masoomeh;
Shamlouei, Hamid Reza;
Bahrami, Homayoon

Publication type:

Article

Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 11

Mechanisms of ethyne oxidation catalyzed by LMnO<sub>3</sub> (L = O<sup>−</sup>, Cl, NPH<sub>3</sub>, CH<sub>3</sub>, and Cp): a density functional theory study.

Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites.

Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions.

Prediction of injection molding parameters for symmetric spur gear.

A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles.

Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analysis.

Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials.

In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists.

Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors.

Overlap properties of chemical bonds in generic systems including unusual bonding situations.

A comparison study of C19T (T = C, Cr, Ti, Fe, and Ni) nanocages by first-principle DFT calculation for removal of ozone-destroyer pollutants.

Nonlinear optical properties and spectroscopic characterization of Y-shaped polymer using quantum chemical approach.

Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.

Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF<sub>3</sub>-pyridine (T=C, Si, Ge)

Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands.

Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study.

Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach.

A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate.

DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH.

Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules.

A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity.

New pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole, by DFT.

Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency.

The antioxidant capacity of an imidazole alkaloids family through single-electron transfer reactions.

Gas separation using graphene nanosheet: insights from theory and simulation.

Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation.

Halogen bonds on substituted dibromonitrobenzene derivatives.

Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes.

Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid.

van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions.

Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters Na<sub>x</sub>Li<sub>y</sub> (4 ≤ x + y ≤ 10)

On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.

The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media.

Eigensolution techniques, expectation values and Fisher information of Wei potential function.

Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study.

Photoinduced degradation of indigo carmine: insights from a computational investigation.

Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules.