Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 8

Results: 47

Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic framework.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4134-0

By:

Song, Xuedan;
Zhao, Zhengyan;
Si, Duanhui;
Wang, Xun;
Zhou, Fengyi;
Zhang, Mengru;
Shi, Yantao;
Hao, Ce

Publication type:

Article

Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4140-2

By:

Zhang, Jian;
Li, Xiu

Publication type:

Article

Molecular mechanisms of the protein-protein interaction–regulated binding specificity of basic-region leucine zipper transcription factors.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4138-9

By:

Li, Qing;
Xiong, Le;
Gao, Jun;
Zhang, Hong-Yu

Publication type:

Article

The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4136-y

By:

Li, Hangchen;
Hua, Min;
Pan, Xuhai;
Li, Shunchao;
Guo, Xinxin;
Zhang, Han;
Jiang, Juncheng

Publication type:

Article

Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4135-z

By:

Huang, Changjiang;
Wang, Huangjie;
Tang, Lida;
Meng, Fancui

Publication type:

Article

Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4133-1

By:

Kundu, Siddhartha

Publication type:

Article

MD simulation of methane adsorption properties on pillared graphene bubble models.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4132-2

By:

Jiang, Hao;
Cheng, Xin-Lu

Publication type:

Article

Modeling cobalt–nitrogen compounds as catalysts for dissociation of H2O.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4131-3

By:

Owens, Frank J.

Publication type:

Article

Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4130-4

By:

Maia, Rosangela A.;
Ventorim, Gustavo;
Batagin-Neto, Augusto

Publication type:

Article

Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4123-3

By:

Pei, Ling;
Li, Da-Zhi;
Zhang, Li-Juan

Publication type:

Article

Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4128-y

By:

Noriega, Lisset;
Díaz, Alfonso;
Limón, Daniel;
Castro, María Eugenia;
Caballero, Norma A.;
Ramírez, Ramsés E.;
Perez-Aguilar, Jose Manuel;
Melendez, Francisco J.

Publication type:

Article

Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4126-0

By:

Rezende, Marcos Vinícius C. S.;
Coutinho, Nayara D.;
Palazzetti, Federico;
Lombardi, Andrea;
Carvalho-Silva, Valter Henrique

Publication type:

Article

Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenase.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4125-1

By:

Huang, Hong;
Bai, Xue;
Yang, Lijun

Publication type:

Article

Supercell calculations of the geometry and lattice energy of α-glycine crystal.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4124-2

By:

Xavier, Neubi F.;
Da Silva, Antônio M.;
Bauerfeldt, Glauco Favilla

Publication type:

Article

Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4129-x

By:

Zhu, Jingyu;
Ke, Ke;
Xu, Lei;
Jin, Jian

Publication type:

Article

First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4122-4

By:

Chen, Zhaohua;
Xie, Zun

Publication type:

Article

Magnesium interactions with a CX26 connexon in lipid bilayers.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4121-5

By:

Albano, Juan M. R.;
Facelli, Julio C.;
Ferraro, Marta B.;
Pickholz, Monica

Publication type:

Article

Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4120-6

By:

Alp Tokat, Tuğba;
Türkmenoğlu, Burçin;
Güzel, Yahya;
Kızılcan, Dilek Şeyma

Publication type:

Article

Organometallic complexes of carbon nanotori.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4118-0

By:

del Castillo, Roxana M.;
Miralrio, Alan;
Rios, Citlalli;
Salcedo, Roberto

Publication type:

Article

Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4117-1

By:

Wu, Jie;
Liu, Chao;
Li, Qinbin

Publication type:

Article

Theoretical investigation of the structure, detonation properties, and stability of bicyclo[3.2.1]octane derivatives.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4116-2

By:

Du, Mingran;
Han, Tifei;
Liu, Feng;
Wu, Hongbo

Publication type:

Article

Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4115-3

By:

Amanullah;
Ali, Usman;
Ans, Muhammad;
Iqbal, Javed;
Iqbal, Muhammad Adnan;
Shoaib, Muhammad

Publication type:

Article

Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4114-4

By:

Hamade, Yaman;
Taher, Fadia;
Haidar, Yehya;
Rhallabi, Ahmed

Publication type:

Article

Reaction rate of H2CO (1A) and (3A) via TST.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4113-5

By:

Euclides, Henrique O.;
Barreto, Patricia R. P.

Publication type:

Article

Atomic shells according to ionization energies.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4112-6

By:

Zadeh, Dariush H.

Publication type:

Article

The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4111-7

By:

Fan, Yi-Wei;
Wang, Huai-Qian;
Li, Hui-Fang

Publication type:

Article

Energy level gamut—a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4110-8

By:

Ashtiani Abdi, Ali;
Nourmohammadian, Farahnaz;
Ameri, Tayebeh

Publication type:

Article

Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4109-1

By:

Molaei, Masoumeh;
Mousavi-Khoshdel, S. Morteza;
Ghiasi, Mina

Publication type:

Article

Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4108-2

By:

Ans, Muhammad;
Manzoor, Farah;
Ayub, Khurshid;
Nawaz, Faisal;
Iqbal, Javed

Publication type:

Article

Stability conditions of armchair graphene nanoribbon bipolarons.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4107-3

By:

Abreu, Ana Virgínia Passos;
Ribeiro Junior, Luiz Antonio;
Silva, Gesiel Gomes;
Pereira Junior, Marcelo Lopes;
Enders, Bernhard Georg;
Fonseca, Antonio Luciano Almeida;
e Silva, Geraldo Magela

Publication type:

Article

Electronic structure and second-order nonlinear optical property of chiral peropyrenes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4106-4

By:

Gong, Lijing;
Liu, Chunyu;
Du, Xin;
Wang, Cong;
Yang, Guochun

Publication type:

Article

Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4105-5

By:

Hachim, Mouhi Eddine;
Sadik, Karima;
Byadi, Said;
Van Alsenoy, Christian;
Aboulmouhajir, Aziz

Publication type:

Article

Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4103-7

By:

Varilla, L. A. Alcalá;
Seriani, N.;
Montoya, J. A.

Publication type:

Article

Design and photoelectric properties of D-A-π-A carbazole dyes with different π-spacers and acceptors for use in solar cells: a DFT and TD-DFT investigation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4101-9

By:

Cui, Yan-Hong;
Tong, Yongzheng;
Han, Liang;
Gao, Jianrong;
Feng, Ji-Kang

Publication type:

Article

Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4100-x

By:

Parida, Rakesh;
Reddy, G. Naaresh;
Inostroza-Rivera, Ricardo;
Chakraborty, Arindam;
Giri, Santanab

Publication type:

Article

Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = −2 − +3) ions.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4099-z

By:

Liu, Yiliang;
Hua, Yawen;
Yan, Anying;
Wu, Shuang;
Chen, Jun

Publication type:

Article

First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4098-0

By:

Kushwaha, A. K.;
Akbudak, S.;
Uğur, G.;
Uğur, Ş.

Publication type:

Article

Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4097-1

By:

Shi, Ye-Bai;
Bai, Liang-Fei;
Liu, Ben-Qiong;
Yan, Guan-Yun;
Song, Jian-Ming;
Huang, Chao-Qiang;
Sun, Guang-Ai;
Gong, Jian;
Ju, Xin

Publication type:

Article

The influence of water potential in simulation: a catabolite activator protein case study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4095-3

By:

Liem, Steven Y.;
Popelier, Paul L. A.

Publication type:

Article

Defective graphene domains in boron nitride sheets.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4093-5

By:

dos Santos, Ramiro Marcelo;
Santos, Renato Batista;
Neto, Bernahrd Georg Enders;
Silva, Geraldo Magela e;
Junior, Luiz Antonio Ribeiro

Publication type:

Article

Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4092-6

By:

Bordón, Alexander G.;
Pila, Andrea N.;
Profeta, Mariela I.;
Romero, Jorge M.;
Jorge, Lilian C.;
Jorge, Nelly Lidia;
Sainz-Díaz, Claro Ignacio;
Grand, André;
Hernández-Laguna, Alfonso

Publication type:

Article

Triel bonds in RZH2···NH3: hybridization, solvation, and substitution.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4089-1

By:

Xu, Zhefeng;
Li, Yan

Publication type:

Article

The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4088-2

By:

Rogers, Donald W.;
Zavitsas, Andreas A.;
Rogers-Bennett, Laura K.

Publication type:

Article

Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4086-4

By:

Kanhounnon, Wilfried G.;
Kuevi, Urbain A.;
Kpotin, Gaston A.;
Koudjina, Simplice;
Houngue, Alice Kpota;
Atohoun, Guy Y. S.;
Mensah, Jean-Baptiste;
Badawi, Michael

Publication type:

Article

The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF).

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4075-7

By:

Michalski, Michal;
Gordon, Agnieszka J.;
Berski, Slawomir

Publication type:

Article

Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4068-6

By:

Arif, Ali Muhammad;
Yousaf, Afifa;
Zhong, Rong-Lin;
Akhtar, Mansoor;
Muhammad, Shabbir;
Xu, Hong-liang;
Su, Zhong-Min

Publication type:

Article

Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4052-1

By:

Saima, Bibi;
Wang, Yan Alexander;
Hussain, Riaz;
Muhammad, Shabbir;
Ayub, Khurshid

Publication type:

Article