Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 10

Results: 17

Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4201-6

By:

Nirwan, Ayushi;
Devi, Alka;
Ghule, Vikas D.

Publication type:

Article

Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4200-7

By:

Kupka, Teobald;
Buczek, Aneta;
Broda, Małgorzata A.;
Mnich, Adrianna;
Kar, Tapas

Publication type:

Article

A model of atomic compressibility and its application in QSAR domain for toxicological property prediction.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4199-9

By:

Tandon, Hiteshi;
Chakraborty, Tanmoy;
Suhag, Vandana

Publication type:

Article

Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4198-x

By:

Ajmal, Maryam;
Ali, Usman;
Javed, Ayesha;
Tariq, Amina;
Arif, Zufishan;
Iqbal, Javed;
Shoaib, Muhammad;
Ahmed, Tanveer

Publication type:

Article

Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4197-y

By:

Bonanata, Jenner;
Coitiño, E. Laura

Publication type:

Article

Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4195-0

By:

de Oliveira, Roberta Siqueira Soldaini;
Borges, Itamar

Publication type:

Article

Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM*.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4194-1

By:

Duke, Robert E.;
Cisneros, G. Andrés

Publication type:

Article

Structural approaches for the DNA binding motifs prediction in Bacillus thuringiensis sigma-E transcription factor (σETF).

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4192-3

By:

Lim, Yee Ying;
Lim, Theam Soon;
Choong, Yee Siew

Publication type:

Article

Systematic study on the structures and properties of (Ag2S)n (n = 1–8) clusters.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4191-4

By:

Song, Chongfu;
Tian, Zhimei

Publication type:

Article

Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4188-z

By:

Guseynov, Abdul-Akim D.;
Pisarev, Sergey A.;
Shulga, Dmitry A.;
Palyulin, Vladimir A.;
Fedorov, Maxim V.;
Karlov, Dmitry S.

Publication type:

Article

Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4186-1

By:

Oliveira, Ricardo R.;
Rocha, Alexandre B.

Publication type:

Article

Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4185-2

By:

de Moraes, Elizane E.;
Tonel, Mariana Z.;
Fagan, Solange B.;
Barbosa, Marcia C.

Publication type:

Article

Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. N.PAG, doi. 10.1007/s00894-019-4179-0

By:

Sun, Zhi-Dan;
Zhao, Jiang-Shan;
Mei, Zheng;
Ju, Xue-Hai

Publication type:

Article

Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4178-1

By:

Shahabi, Mahnaz;
Raissi, Heidar

Publication type:

Article

Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4162-9

By:

Fiorot, Rodolfo G.;
Vilhena, Felipe de S.;
Carneiro, José W. de M.

Publication type:

Article

The any particle molecular orbital/molecular mechanics approach.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4153-x

By:

Rodas, José M.;
Galindo, Johan F.;
Roitberg, Adrian E.;
Reyes, Andrés

Publication type:

Article

Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4150-0

By:

Paredes-Gil, Katherine;
Mendizábal, Fernando;
Jaque, Pablo

Publication type:

Article

Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 10

Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity.

Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy.

A model of atomic compressibility and its application in QSAR domain for toxicological property prediction.

Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches.

Understanding the mechanism of H<sub>2</sub>S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study.

Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives.

Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM*.

Structural approaches for the DNA binding motifs prediction in Bacillus thuringiensis sigma-E transcription factor (σ<sup>E</sup>TF).

Systematic study on the structures and properties of (Ag<sub>2</sub>S)<sub>n</sub> (n = 1–8) clusters.

Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study.

Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations.

Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface.

Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers.

Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation.

Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization.

The any particle molecular orbital/molecular mechanics approach.

Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis.