Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 1

Results: 28

Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3910-6

By:

Cao, Ting;
Ji, Xiangfei;
Wu, Jinpeng;
Zhang, Shiju;
Yang, Xiaofeng

Publication type:

Article

Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3908-0

By:

Pino, Natalia;
López, Diana;
Espinal, Juan F.

Publication type:

Article

Understanding the nature of bonding interactions in the carbonic acid dimers.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3907-1

By:

Zapata-Escobar, Andy D.;
Murillo-López, Juliana Andrea;
Hadad, C. Z.;
Restrepo, Albeiro

Publication type:

Article

Geometries, stabilities, and magnetic properties of Co2Bn (n = 1-10) clusters.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3906-2

By:

Hao, Aiqin;
Xue, Haibo;
Jia, Jianfeng

Publication type:

Article

Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X—-BrCl.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3905-3

By:

Wu, Junyong;
Yan, Hua;
Zhong, Aiguo;
Chen, Hao;
Jin, Yanxian;
Dai, Guoliang

Publication type:

Article

Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs).

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3904-4

By:

Li, Butong;
Zhou, Mengchun;
Peng, Ju;
Li, Lulin;
Guo, Yinli

Publication type:

Article

Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3903-5

By:

Lian, Peng;
Chen, Song;
Zhang, Yao-xuan;
Kang, Chao;
Fan, Xin-chen;
Lai, Wei-Peng

Publication type:

Article

Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3902-6

By:

Rodríguez Juárez, A.;
Salazar Villanueva, M.;
Cortés-Arriagada, D.;
Chigo Anota, E.

Publication type:

Article

Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3-5 eV.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3901-7

By:

Faron, Dawid;
Skurski, Piotr;
Anusiewicz, Iwona

Publication type:

Article

The symmetry breaking phenomenon in heteronine analogues due to the pseudo Jahn-Teller effect.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3900-8

By:

Ilkhani, Ali Reza

Publication type:

Article

A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3899-x

By:

Kumari, Indu;
Kaur, Navjot;
Gupta, Shuchi;
Goel, Neetu

Publication type:

Article

Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3898-y

By:

Díaz-Cervantes, Erik;
García-Revilla, Marco A.;
Soto-Arredondo, Karla;
Villaseñor-Granados, Tayde;
Martínez-Alfaro, Minerva;
Robles, Juvencio

Publication type:

Article

The chalcogen bond in F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2) complexes

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3895-1

By:

Yan, Nan;
Huo, Suhong;
Li, Xiaoyan;
Zeng, Yanli;
Meng, Lingpeng

Publication type:

Article

Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3893-3

By:

Xu, Zhen;
Hu, Pingping;
Fang, Dong;
Ni, Lingna;
Xu, Jianzhong

Publication type:

Article

Computational estimation of the acidities of purines and indoles.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3892-4

By:

Geremia, Kara L.;
Seybold, Paul G.

Publication type:

Article

Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3891-5

By:

Guzmán-Angel, Daniela;
Gutiérrez-Oliva, Soledad;
Toro-Labbé, Alejandro

Publication type:

Article

Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3890-6

By:

Arvayo-Zatarain, Jorge Alfonso;
Favela-Rosales, Fernando;
Contreras-Aburto, Claudio;
Urrutia-Bañuelos, Efrain;
Maldonado, Amir

Publication type:

Article

A simulation environment for polymeric nanoparticles based on multi-agent systems.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3889-z

By:

Zamberlan, Alexandre de O.;
Kurtz, Guilherme C.;
Gomes, Tomas L.;
Bordini, Rafael H.;
Fagan, Solange B.

Publication type:

Article

Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3888-0

By:

ElKhattabi, S.;
Hachi, M.;
Fitri, A.;
Benjelloun, A. T.;
Benzakour, M.;
Mcharfi, M.;
Bouachrine, M.

Publication type:

Article

Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3887-1

By:

Hang, Gui-Yun;
Yu, Wen-Li;
Wang, Tao;
Wang, Jin-Tao

Publication type:

Article

Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3886-2

By:

Wang, Xiaohui;
Deng, Boming;
Sun, Zhaoxi

Publication type:

Article

Structure and function prediction of arsenate reductase from Deinococcus indicus DR1.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3885-3

By:

Chauhan, Deepika;
Srivastava, Pulkit A.;
Agnihotri, Vidushi;
Yennamalli, Ragothaman M.;
Priyadarshini, Richa

Publication type:

Article

Does the stability of the stacking motif surpass the planar motif in 2-amino-4-nitrophenol? — a CCSD(T) analysis.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3884-4

By:

Deepa, Palanisamy

Publication type:

Article

Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3883-5

By:

Zhang, XingHui

Publication type:

Article

Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3882-6

By:

Orenha, Renato P.;
Caramori, Giovanni F.;
Misturini, Alechania;
Galembeck, Sérgio E.

Publication type:

Article

An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3880-8

By:

Stewart, James J. P.

Publication type:

Article

Perfluorinated compounds binding to estrogen receptor of different species: a molecular dynamic modeling.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3878-2

By:

Qu, Kaili;
Song, Juanjuan;
Zhu, Yu;
Liu, Yaquan;
Zhao, Chunyan

Publication type:

Article

Aluminum cluster for CO and O2 adsorption.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3869-3

By:

Samanta, Bipasa;
Sengupta, Turbasu;
Pal, Sourav

Publication type:

Article

Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 1

Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulations.

Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products.

Understanding the nature of bonding interactions in the carbonic acid dimers.

Geometries, stabilities, and magnetic properties of Co<sub>2</sub>B<sub>n</sub> (n = 1-10) clusters.

Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH<sub>2</sub>X—-BrCl.

Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs).

Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds.

Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation.

Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3-5 eV.

The symmetry breaking phenomenon in heteronine analogues due to the pseudo Jahn-Teller effect.

A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide.

Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment.

The chalcogen bond in F<sub>2</sub>P(S)N⋅⋅⋅SX<sub>2</sub>, F<sub>2</sub>PNS⋅⋅⋅SX<sub>2</sub>, F<sub>2</sub>PSN⋅⋅⋅SX<sub>2</sub> (X = F, Cl, Br, OH, CH<sub>3</sub>, NH<sub>2</sub>) complexes

Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy.

Computational estimation of the acidities of purines and indoles.

Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses.

Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes.

A simulation environment for polymeric nanoparticles based on multi-agent systems.

Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers.

Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation.

Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent.

Structure and function prediction of arsenate reductase from Deinococcus indicus DR1.

Does the stability of the stacking motif surpass the planar motif in 2-amino-4-nitrophenol? — a CCSD(T) analysis.

Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes.

Shedding light on the electronic structure of [Ru(η<sup>6</sup>-C<sub>16</sub>H<sub>16</sub>)(NH<sub>3</sub>)<sub>3</sub>]<sup>2+</sup> complex: a computational insight.

An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry.

Perfluorinated compounds binding to estrogen receptor of different species: a molecular dynamic modeling.

Aluminum cluster for CO and O<sub>2</sub> adsorption.