Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 8

Results: 19

ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04847-5

By:

Neto, Antônio Canal;
de Oliveira, Amanda Z.;
Jorge, Francisco Elias;
Camiletti, Giuseppi G.

Publication type:

Article

Effect of alkali atom doping on the electronic structure and aromatic character of planar and quasi-planar Al13+ clusters.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04845-7

By:

Guin, Surajit;
Jana, Atish Dipankar

Publication type:

Article

Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04844-8

By:

Bourouina, Assia;
Rekis, Mâammar

Publication type:

Article

Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04851-9

By:

Carvalho, Fernando Marques;
Só, Yuri Alves de Oliveira;
Wernik, Alessandra Sofia Kiametis;
Silva, Mônica de Abreu;
Gargano, Ricardo

Publication type:

Article

Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04843-9

By:

Mehboob, Muhammad Yasir;
Hussain, Riaz;
Irshad, Zobia;
Adnan, Muhammad

Publication type:

Article

Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA).

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04842-w

By:

Karnan, C.;
Nagaraja, K.S.;
Manivannan, S.;
Manikandan, A.;
Ragavendran, V.

Publication type:

Article

Theoretical investigations on mechanisms and kinetics of methylketene with O(3P) reaction in the atmosphere.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04850-w

By:

Zhang, Yunju;
Liu, Yongguo;
Zhao, Meilian;
Du, Huaming;
Sun, Yuxi;
Li, Huirong;
Wang, Zhiguo

Publication type:

Article

Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04848-4

By:

Subair, Temitayo I.;
Soremekun, Opeyemi S.;
Olotu, Fisayo A.;
Soliman, Mahmoud E. S.

Publication type:

Article

Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04841-x

By:

Reddy, K. Vijay;
Pal, Snehanshu

Publication type:

Article

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F2− anion including Breit interactions.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04846-6

By:

de Macedo, Luiz Guilherme Machado;
Wanzeler, Heracles Pereira;
Dias, Gabriel Henrique Lange;
Gargano, Ricardo

Publication type:

Article

Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04840-y

By:

Bie, Li-Hua;
Fei, Jun-Wen;
Gao, Jun

Publication type:

Article

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

Published in:

2021

By:

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

Publication type:

Correction Notice

Generation, structures, relative energies, and isomerization reactions of C5H5+ cations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04839-5

By:

Kharnaior, K. S.;
Chandra, Asit K.;
Lyngdoh, R. H. Duncan

Publication type:

Article

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04835-9

By:

Mary, Y. Sheena;
Mary, Y. Shyma;
Bielenica, Anna;
Armaković, Stevan;
Armaković, Sanja J.;
Chandramohan, Vivek;
Dammalli, Manjunath

Publication type:

Article

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04826-w

By:

Silva, Andrew A. J. Anchieta da;
Caetano, Caio Vinícius;
Guerini, Silvete

Publication type:

Article

Theoretical study on the noncovalent interactions involving triplet diphenylcarbene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04838-6

By:

Zhao, Chunhong;
Lin, Hui;
Shan, Aiting;
Guo, Shaofu;
Li, Xiaoyan;
Zhang, Xueying

Publication type:

Article

Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04833-x

By:

Shadrack, Daniel M.;
Deogratias, Geradius;
Kiruri, Lucy W.;
Onoka, Isaac;
Vianney, John-Mary;
Swai, Hulda;
Nyandoro, Stephen S.

Publication type:

Article

Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04824-y

By:

Chanana, Garima;
Batra, Kriti

Publication type:

Article

Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04828-8

By:

Morgon, Nelson H.;
Grandini, Giulia S.;
Yoguim, Maurício I.;
Porto, Caio M.;
Santana, Lucas C.;
Biswas, Srijit;
de Souza, Aguinaldo R.

Publication type:

Article

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 8

ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations.

Effect of alkali atom doping on the electronic structure and aromatic character of planar and quasi-planar Al<sub>13</sub><sup>+</sup> clusters.

Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach.

Accurate acid dissociation constant (pK<sub>a</sub>) calculation for the sulfachloropyridazine and similar molecules.

Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells.

Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA).

Theoretical investigations on mechanisms and kinetics of methylketene with O(<sup>3</sup>P) reaction in the atmosphere.

Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer.

Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study.

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F2− anion including Breit interactions.

Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer.

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

Generation, structures, relative energies, and isomerization reactions of C<sub>5</sub>H<sub>5</sub><sup>+</sup> cations.

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations.

Energetic and electronic properties of NH<sub>3</sub>, NO<sub>2</sub> and SO<sub>2</sub> interacting with GaN nanotube: a DFT study.

Theoretical study on the noncovalent interactions involving triplet diphenylcarbene.

Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics.

Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study.

Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study.