Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 8

Results: 32

Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3750-4

By:

Yuan, Tang-Mi;
Liu, Shao-Li;
Liu, Zhen-Bo;
Wang, Xiao;
Li, Wen-Zuo;
Cheng, Jian-Bo;
Li, Qing-Zhong

Publication type:

Article

Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3746-0

By:

Araujo, Janay Stefany Carneiro;
de Souza, Bruno Cruz;
Costa Junior, David Bacelar;
Oliveira, Larissa de Mattos;
Santana, Isis Bugia;
Duarte, Angelo Amâncio;
Lacerda, Pedro Sousa;
dos Santos Junior, Manoelito Coelho;
Leite, Franco Henrique Andrade

Publication type:

Article

Distributed Gaussian orbitals for the description of electrons in an external potential.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3749-x

By:

Brooke, Léa;
Diaz-Marquez, Alejandro;
Evangelisti, Stefano;
Leininger, Thierry;
Loos, Pierre-François;
Suaud, Nicolas;
Berger, J. A.

Publication type:

Article

A quantitative tool to establish magic number clusters, ε3, applied in small silicon clusters, Si2-11.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3748-y

By:

Fernandes, Gabriel F. S.;
Machado, Francisco B. C.;
Ferrão, Luiz F. A.

Publication type:

Article

A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3747-z

By:

Balatti, G. E.;
Martini, M. F.;
Pickholz, M.

Publication type:

Article

Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3752-2

By:

Ibrahim, Mahmoud A. A.;
Moussa, Nayra A. M.;
Safy, Mohamed E. A.

Publication type:

Article

Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3751-3

By:

Tanoli, Nazish U.;
Tanoli, Sheraz A. K.;
Ferreira, Antonio G.;
Mehmood, Mazhar;
Gul, Sana;
Monteiro, Julia L.;
Vieira, Lucas C. C.;
Venâncio, Tiago;
Correa, Arlene G.;
Ul-Haq, Zaheer

Publication type:

Article

Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3745-1

By:

Maciel, Eduardo N.;
Almeida, Shawan K. C.;
da Silva, Sebastião C.;
de Souza, Gabriel L. C.

Publication type:

Article

Chiral recognition of liquid phase dimers from gamma-valerolactone racemic mixture.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3744-2

By:

Colombari, Felippe M.;
de Moura, André F.;
Freitas, Luiz Carlos G.

Publication type:

Article

The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3743-3

By:

da Silva Ribeiro, Tamires C.;
Lyra, Marcelo L.;
Manzoni, Vinícius

Publication type:

Article

Electrical tree inhibition by SiO2/XLPE nanocomposites: insights from first-principles calculations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3742-4

By:

Zheng, Xiaonan;
Liu, Yang;
Wang, Ya

Publication type:

Article

Exploring triazine and heptazine based self assembled molecular materials through first principles investigations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3741-5

By:

Singhal, Ankush;
Kancharlapalli, Srinivasu;
Ghosh, Swapan K.

Publication type:

Article

Electronegativity—a perspective.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3740-6

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

The neural γ2α1β2α1β2 gamma amino butyric acid ion channel receptor: structural analysis of the effects of the ivermectin molecule and disulfide bridges.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3739-z

By:

Ayan, Meral;
Essiz, Sebnem

Publication type:

Article

Nitro derivatives of triazetidine: potential high energy density materials.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3733-5

By:

Edgehouse, Katelynn J.;
Ball, David W.

Publication type:

Article

Elucidation of the molecular and electronic structures of some magic silver clusters Agn (n = 8, 18, 20).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3730-8

By:

Nhat, Pham Vu;
Si, Nguyen Thanh;
Nguyen, Minh Tho

Publication type:

Article

Theoretical study on the structure and reactions of uranium fluorides.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3738-0

By:

Peluzo, Bárbara M. T. C.;
Galvão, Breno R. L.

Publication type:

Article

Importance of amino acids Leu135 and Tyr236 for the interaction between EhCFIm25 and RNA: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3729-1

By:

Ospina-Villa, Juan David;
García-Contreras, Juan;
Rosas-Trigueros, Jorge Luis;
Ramírez-Moreno, Esther;
López-Camarillo, César;
Zamora-López, Beatriz;
Marchat, Laurence A.;
Zamorano-Carrillo, Absalom

Publication type:

Article

A genetic algorithm survey on closed-shell atomic nitrogen clusters employing a quantum chemical approach.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3724-6

By:

Silva, M. X.;
Silva, F. T.;
Galvão, B. R. L.;
Braga, J. P.;
Belchior, J. C.

Publication type:

Article

A computational study on the endohedral alkali metal and ion B40 nanocluster.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3731-7

By:

Rostami, Zahra;
Firoznasab, Fatemeh

Publication type:

Article

Copper-catalyzed cyclopropanation reaction of but-2-ene.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3737-1

By:

Angulo, Beatriz;
Herrerías, Clara I.;
Hormigón, Zoel;
Mayoral, José Antonio;
Salvatella, Luis

Publication type:

Article

Theoretical study on host-guest interaction between pillar[4]arene and molecules or ions.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3736-2

By:

Shen, Chao;
Gong, Zhenyu;
Gao, Lei;
Gu, Minglong;
Huan, Long;
Wang, Sicong;
Xie, Ju

Publication type:

Article

Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3735-3

By:

Paul, Debolina;
Deb, Jyotirmoy;
Bhattacharya, Barnali;
Sarkar, Utpal

Publication type:

Article

Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3734-4

By:

Song, Yao-Dong;
Wang, Liang;
Wang, Qian-Ting

Publication type:

Article

Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3726-4

By:

Kuznetsov, Andrey M.;
Masliy, Alexey N.;
Korshin, Gregory V.

Publication type:

Article

SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3721-9

By:

Huang, Ying;
Liu, Lianghong;
Rong, Chunying;
Lu, Tian;
Ayers, Paul W.;
Liu, Shubin

Publication type:

Article

Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3718-4

By:

Chebbi, Monia;
Arfaoui, Youssef

Publication type:

Article

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3717-5

By:

Silva, Arnaldo F.;
Popelier, Paul L. A.

Publication type:

Article

Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3689-5

By:

Kulczycka-Mierzejewska, Katarzyna;
Sadlej, Joanna;
Trylska, Joanna

Publication type:

Article

Electronic properties of FeCl3 and CrO3 interacting with GaN nanotubes from density functional calculations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3714-8

By:

Ribeiro, Caio Caetano;
de Jesus Gomes Varela, Jaldyr;
Guerini, Silvete

Publication type:

Article

Structure and stability of propellane-like E2E2′E2′′H6.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3713-9

By:

Andres, Ann-Christin;
Beckmann, Julian;
Klemmer, Lukas;
Muth, Stephan;
Scheschkewitz, David;
Springborg, Michael

Publication type:

Article

Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3699-3

By:

Nalewajski, Roman F.

Publication type:

Article

Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 8

Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study.

Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics.

Distributed Gaussian orbitals for the description of electrons in an external potential.

A quantitative tool to establish magic number clusters, ε<sup>3</sup>, applied in small silicon clusters, Si<sub>2-11</sub>.

A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures.

Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach.

Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations.

Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation.

Chiral recognition of liquid phase dimers from gamma-valerolactone racemic mixture.

The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction.

Electrical tree inhibition by SiO<sub>2</sub>/XLPE nanocomposites: insights from first-principles calculations.

Exploring triazine and heptazine based self assembled molecular materials through first principles investigations.

Electronegativity—a perspective.

The neural γ<sub>2</sub>α<sub>1</sub>β<sub>2</sub>α<sub>1</sub>β<sub>2</sub> gamma amino butyric acid ion channel receptor: structural analysis of the effects of the ivermectin molecule and disulfide bridges.

Nitro derivatives of triazetidine: potential high energy density materials.

Elucidation of the molecular and electronic structures of some magic silver clusters Ag<sub>n</sub> (n = 8, 18, 20).

Theoretical study on the structure and reactions of uranium fluorides.

Importance of amino acids Leu135 and Tyr236 for the interaction between EhCFIm25 and RNA: a molecular dynamics simulation study.

A genetic algorithm survey on closed-shell atomic nitrogen clusters employing a quantum chemical approach.

A computational study on the endohedral alkali metal and ion B<sub>40</sub> nanocluster.

Copper-catalyzed cyclopropanation reaction of but-2-ene.

Theoretical study on host-guest interaction between pillar[4]arene and molecules or ions.

Electronic and optical properties of C<sub>24</sub>, C<sub>12</sub>X<sub>6</sub>Y<sub>6</sub>, and X<sub>12</sub>Y<sub>12</sub> (X = B, Al and Y = N, P).

Computational study of the NO, SO<sub>2</sub>, and NH<sub>3</sub> adsorptions on fragments of 3N-graphene and Al/3N graphene.

Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pK<sub>a1</sub> value.

SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders.

Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical study.

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation.

Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin.

Electronic properties of FeCl<sub>3</sub> and CrO<sub>3</sub> interacting with GaN nanotubes from density functional calculations.

Structure and stability of propellane-like E2E2′E2′′H6.

Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure.