Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 7

Results: 46

Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3728-2

By:

Sun, Gang;
Lei, E.;
Liu, Xiang-Shuai;
Duan, Xi-Xin;
Liu, Chun-Guang

Publication type:

Article

BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3727-3

By:

Ponte, Fortuna;
Mazzone, Gloria;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Coordination numbers in hydrated Cu(II) ions.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3725-5

By:

Monjaraz-Rodríguez, Alejandra;
Rodriguez-Bautista, Mariano;
Garza, Jorge;
Zubillaga, Rafael A.;
Vargas, Rubicelia

Publication type:

Article

Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3723-7

By:

Silva, Arnaldo F.;
Duarte, Leonardo J.;
Bruns, Roy E.

Publication type:

Article

A residue of motif III positions the helicase domains of motor subunit HsdR in restriction-modification enzyme EcoR124I.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3722-8

By:

Sinha, Dhiraj;
Bialevich, Vitali;
Shamayeva, Katsiaryna;
Guzanova, Alena;
Sisakova, Alexandra;
Csefalvay, Eva;
Reha, David;
Krejci, Lumir;
Carey, Jannette;
Weiserova, Marie;
Ettrich, Rüdiger

Publication type:

Article

Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3720-x

By:

Stachura, Slawomir S.;
Malajczuk, Chris J.;
Mancera, Ricardo L.

Publication type:

Article

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3719-3

By:

Colherinhas, Guilherme;
Fileti, Eudes Eterno;
Malaspina, Thaciana

Publication type:

Article

Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3716-6

By:

Singh, Akhileshwar;
Kumar, Dinesh

Publication type:

Article

A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3715-7

By:

Custodio, Rogério;
de Souza Tavares de Morais, Guilherme;
Rodrigues, Maurício Gustavo

Publication type:

Article

Dynamic behavior and selective adsorption of a methanol/water mixture inside a cyclic peptide nanotube.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3712-x

By:

Si, Xialan;
Fan, Jianfen;
Xu, Jian;
Zhao, Xin;
Zhang, Lingling;
Qu, Mengnan

Publication type:

Article

Dispersion and polar flattening: noble gas-halogen complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3711-y

By:

Legon, Anthony C.;
Sharapa, Dmitry;
Clark, Timothy

Publication type:

Article

Hydration of counterions interacting with DNA double helix: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3704-x

By:

Perepelytsya, Sergiy

Publication type:

Article

Covalent character and electric field dependence of H2-AgX (X = F - I).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3703-y

By:

Li, Xinying

Publication type:

Article

Assessment of density prediction methods based on molecular surface electrostatic potential.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3702-z

By:

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

Publication type:

Article

How does the presence of an oxyradical influence the behavior of polyphenolic antioxidant? A case study on gallic acid.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3701-0

By:

Rohman, Rakiba;
Kar, Rahul

Publication type:

Article

The effect of carbon-chain oxygenation in the carbon-carbon dissociation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3693-9

By:

dos Santos, Lisandra Paulino;
Baptista, Leonardo

Publication type:

Article

Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3710-z

By:

Sun, Shuyang;
Lu, Ming

Publication type:

Article

Computational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one].

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3709-5

By:

Acar, Nursel;
Şener, Sevil

Publication type:

Article

A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3708-6

By:

Liu, Zeyu;
Zhang, Li;
Wang, Xian;
Jiang, Gang;
Yang, Mingli

Publication type:

Article

Computational study of Ru-catalyzed cycloisomerization of 2-alkynylanilides.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3707-7

By:

Zhang, Xinghui;
Li, Shanshan;
Wei, Xiaoli;
Lei, Yun

Publication type:

Article

Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminum.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3706-8

By:

Mishra, Srishti;
Meraj, Md.;
Pal, Snehanshu

Publication type:

Article

Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[3,4-f][1,2,4]triazepino[2,3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[1,2-a]benzimidazole derivatives.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3705-9

By:

El Bakri, Youness;
Anouar, El Hassane;
Marmouzi, Ilias;
Sayah, Karima;
Ramli, Youssef;
El Abbes Faouzi, My;
Essassi, El Mokhtar;
Mague, Joel T.

Publication type:

Article

Analyzing ZnO clusters through the density-functional theory.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3691-y

By:

Zaragoza, Irineo-Pedro;
Soriano-Agueda, Luis-Antonio;
Hernández-Esparza, Raymundo;
Vargas, Rubicelia;
Garza, Jorge

Publication type:

Article

Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3690-z

By:

Lu, Juanfeng;
Lu, Tingting;
Zhao, Xinyun;
Chen, Xi;
Zhan, Chang-guo

Publication type:

Article

Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3700-1

By:

Jeliński, Tomasz;
Cysewski, Piotr

Publication type:

Article

Investigation of the effect of homocysteinylation of substance P on its binding to the NK1 receptor using molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3695-7

By:

Davoudmanesh, Samira;
Mosaabadi, Jafar Mohammadian

Publication type:

Article

Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3694-8

By:

Rufino, Virginia C.;
Resende, Stella M.;
Pliego, Josefredo R.

Publication type:

Article

An investigation into possible quantum chaos in the H2 molecule under intense laser fields via Ehrenfest phase space (EPS) trajectories.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3698-4

By:

Sadhukhan, Mainak;
Deb, B. M.

Publication type:

Article

Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3697-5

By:

Hang, Gui-yun;
Yu, Wen-li;
Wang, Tao;
Wang, Jin-tao

Publication type:

Article

In silico identification of AChE and PARP-1 dual-targeted inhibitors of Alzheimer’s disease.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3696-6

By:

Hu, Xia-Min;
Dong, Wei;
Cui, Zhi-Wen;
Gao, Cheng-Zhi;
Yu, Zhi-Jun;
Yuan, Qiong;
Min, Zhen-Li

Publication type:

Article

Two different pathways for assembling bis-urea in benzene and toluene.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3688-6

By:

Alvarenga, Bruno Giordano;
Bernardino, Kalil;
de Moura, André Farias;
Sabadini, Edvaldo

Publication type:

Article

Molecular dynamic simulations for FOX-7 and FOX-7 based PBXs.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3687-7

By:

Wang, Junying;
Jin, Shaohua;
Chen, Shusen;
Li, Lijie;
Wang, Dongxu;
Lu, Zhiyan;
Wang, Na;
Wang, Junfeng

Publication type:

Article

Binding of indomethacin methyl ester to cyclooxygenase-2. A computational study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3686-8

By:

Sárosi, Menyhárt-Botond

Publication type:

Article

A 2D covalent organic framework as a sensor for detecting formaldehyde.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3676-x

By:

Wang, Yaping;
Zhao, Zhengyan;
Li, Guanglan;
Yan, Yang;
Hao, Ce

Publication type:

Article

Adsorption of phenylacetylene and styrene on palladium surface: a DFT study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3685-9

By:

Shamsiev, Ravshan S.;
Finkelshtein, Eugene I.

Publication type:

Article

Synthesis, characterization, and NMR studies of 1,2,3-triazolium ionic liquids: a good perspective regarding cytotoxicity.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3682-z

By:

Glanzmann, Nicolas;
Carmo, Arturene M. L.;
Antinarelli, Luciana M. R.;
Coimbra, Elaine S.;
Costa, Luiz Antônio S.;
da Silva, Adilson D.

Publication type:

Article

An analysis of the interactions between folic acid and aromatic guest molecules.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3681-0

By:

Gupta, Rajat;
Mohanty, Sanat

Publication type:

Article

A DFT study of the structural and electronic properties of periodic forms of aniline and pyrrole polymers and aniline-pyrrole copolymer.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3667-y

By:

Sardari, Manijeh;
Fotooh, Forough Kalantari;
Nateghi, Mohammad Reza

Publication type:

Article

Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3664-1

By:

Wahlberg, Nanna;
Madsen, Anders Ø.;
Mikkelsen, Kurt V.

Publication type:

Article

Are homoleptic complexes of ethylene with group 12 metals isolable in solution? A DFT study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3683-y

By:

Fianchini, Mauro;
Bandeira, Nuno A. G.

Publication type:

Article

Insights into the structural dynamics of the bacteriophage T7 DNA polymerase and its complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3671-2

By:

Magill, Damian J.;
McGrath, John W.;
O’Flaherty, Vincent;
Quinn, John P.;
Kulakov, Leonid A.

Publication type:

Article

Investigation of the effect of the CAB/A3 system on HNIW-based PBXs using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3670-3

By:

Lan, Guanchao;
Jin, Shaohua;
Wang, Dongxu;
Li, Jing;
Lu, Zhiyan;
Jing, Baochao;
Li, Lijie

Publication type:

Article

The surrounding environments on the structure and antioxidative activity of luteolin.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3680-1

By:

Zheng, Yan-Zhen;
Chen, Da-Fu;
Deng, Geng;
Guo, Rui;
Fu, Zhong-Min

Publication type:

Article

How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3678-8

By:

Bie, Lihua;
Du, Likai;
Yuan, Qiaoxia;
Gao, Jun

Publication type:

Article

Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3660-5

By:

Mandú, Larissa O.;
Batagin-Neto, Augusto

Publication type:

Article

Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a heterogeneous dielectric solvation model.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3657-0

By:

Wahlberg, Nanna;
Madsen, Anders Ø.;
Mikkelsen, Kurt V.

Publication type:

Article