Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al) (English)
- New search for: Ege Dundar
- New search for: Ege Dundar
- New search for: Nicolas Chanut
- New search for: Filip Formalik
- New search for: Pascal Boulet
- New search for: Philip L. Llewellyn
- New search for: Bogdan Kuchta
In:
Journal of molecular modeling
;
23
, 4
; 1-10
;
2017
-
ISSN:
- Article (Journal) / Print
-
Title:Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
-
Contributors:Ege Dundar ( author ) / Nicolas Chanut / Filip Formalik / Pascal Boulet / Philip L. Llewellyn / Bogdan Kuchta
-
Published in:Journal of molecular modeling ; 23, 4 ; 1-10
-
Publisher:
- New search for: Springer
-
Place of publication:Berlin
-
Publication date:2017
-
ISSN:
-
ZDBID:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 35.06 / 35.06
- Further information on Basic classification
-
Keywords:
-
Classification:
-
Source:
Table of contents – Volume 23, Issue 4
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principlesAmador, Davi H. T. / Sambrano, Julio R. / Gargano, Ricardo / Macedo, Luiz Guilherme M. et al. | 2017
- 1
-
Couplings and recouplings of four angular momenta: Alternative 9j symbols and spin addition diagramsSantos, Robenilson F. / Bitencourt, Ana Carla P. / Ragni, Mirco / Prudente, Frederico V. / Coletti, Cecilia / Marzuoli, Annalisa / Aquilanti, Vincenzo et al. | 2017
- 1
-
Functional roles of T3.37 and S5.46 in the activation mechanism of the dopamine D1 receptorHugo, Estefanía A. / Cassels, Bruce K. / Fierro, Angélica et al. | 2017
- 1
-
Reaction mechanisms of DNT with hydroxyl radicals for advanced oxidation processes—a DFT studyZhou, Yang / Yang, Zhilin / Yang, Hong / Zhang, Chaoyang / Liu, Xiaoqiang et al. | 2017
- 1
-
Thymine adsorption on two-dimensional boron nitride structures: first-principles studiesCastro-Medina, J. / García-Toral, D. / López-Fuentes, M. / Sánchez-Castillo, A. / Torres-Morales, S. / Garza, L. Morales / Cocoletzi, Gregorio H. et al. | 2017
- 1
-
In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantageCysewski, Piotr et al. | 2017
- 1
-
Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2′-deoxyribonucleoside 5′-monophosphates?Zhang, Dongsheng / Liu, Jingjing / Wang, Teng / Sun, Liping et al. | 2017
- 1
-
Development of physics based analytical interatomic potential for palladium-hydridePark, Young Ho / Hijazi, Iyad et al. | 2017
- 1
-
Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxideBystrov, Vladimir S. / Bdikin, Igor K. / Silibin, Maksim / Karpinsky, Dmitry / Kopyl, Svitlana / Paramonova, Ekaterina V. / Goncalves, Gil et al. | 2017
- 1
-
Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storageZhao, He / Ren, Fu-de / Wang, Yan-Hong et al. | 2017
- 1
-
On the accuracy of population analyses based on fitted densities#Lande, Aurélien / Clavaguéra, Carine / Köster, Andreas et al. | 2017
- 1
-
Quantum Monte Carlo with density matrix: potential energy curve derived propertiesBonfim, Víctor S. / Borges, Nádia M. / Martins, João B. L. / Gargano, Ricardo / Politi, José Roberto dos S. et al. | 2017
- 1
-
The effect of epigenetic modifications on the secondary structures and possible binding positions of the N-terminal tail of histone H3 in the nucleosome: a computational studyPreez, Louis L. / Patterton, Hugh-G et al. | 2017
- 1
-
Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II)Jankowski, Wojciech / Kurek, Joanna / Barczyński, Piotr / Hoffmann, Marcin et al. | 2017
- 1
-
Chlorine gas reaction with ZnO wurtzoid nanocrystals as a function of temperature: a DFT studyAbdulsattar, Mudar Ahmed et al. | 2017
- 1
-
Selective detection of cyanogen halides by BN nanocluster: a DFT studyVessally, E. / Behmagham, F. / Massuomi, B. / Hosseinian, A. / Nejati, K. et al. | 2017
- 1
-
Simulation of carbon nanotube welding through Ar bombardmentKucukkal, Mustafa U. / Stuart, Steven J. et al. | 2017
- 1
-
Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical studyValverde, Clodoaldo / Rodrigues, Rosemberg F. N. / Machado, Daniel F. S. / Baseia, Basílio / Oliveira, Heibbe C. B. et al. | 2017
- 1
-
Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)Dundar, Ege / Chanut, Nicolas / Formalik, Filip / Boulet, Pascal / Llewellyn, Philip L. / Kuchta, Bogdan et al. | 2017
- 1
-
Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of waterIwata, Shinya et al. | 2017
- 1
-
Characterizing the impact of surfactant structure on interfacial tension: a molecular dynamics studyLiu, Zi-Yu / Wang, Ce / Zhou, He / Wang, Yanlei / Zhang, Lei / Zhang, Lu / Zhao, Sui et al. | 2017
- 1
-
Atomistic simulation study of tensile deformation in nanocrystalline and single-crystal AuWu, Cheng-Da / Tsai, Hsing-Wei et al. | 2017
- 1
-
Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3–9) and their anionsHou, Liyuan / Yang, Jucai / Liu, Yuming et al. | 2017
- 1
-
Modeling of the morphological change of cellulose microfibrils caused with aqueous NaOH solution: the longitudinal contraction and laterally swelling during decrystallizationNakano, Takato et al. | 2017
- 1
-
Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational studyCatão, Anderson José Lopes / López-Castillo, Alejandro et al. | 2017
- 1
-
Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteriesHuan, Long / Xie, Ju / Chen, Ming / Diao, Guowang / Zhao, Rongfang / Zuo, Tongfei et al. | 2017
- 1
-
Investigation of the morphological transition of a phospholipid bilayer membrane in an external electric field via molecular dynamics simulationKong, Zhe / Wang, Hongbo / Liang, Lijun / Zhang, Zhisen / Ying, Shibo / Hu, Quan / Shen, Jia-Wei et al. | 2017
- 1
-
Unsaturated trinuclear iron fluoroborylene complexesXu, Liancai / Li, Qian-shu / King, R. Bruce et al. | 2017
- 1
-
Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master EquationSilva, Washington Barbosa / Albernaz, Alessandra F. / Barreto, Patricia R. P. / Correa, Eberth et al. | 2017
- 1
-
Quantum isotope effects on the H+Li2 reactionda Cunha, Thiago Ferreira / Rivera Vila, Henrique Vieira / Ferreira da Cunha, Wiliam / Macedo, Luiz Guilherme M. / Gargano, Ricardo et al. | 2017
- 1
-
The structure of Cu(II) and Hg(II) complexes of bispyrenyl azine revisitedEspinosa Ferao, Arturo / García, Rafaela et al. | 2017
- 1
-
A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquidsLin, Jin / Lü, Renqing / Wu, Chongchong / Xiao, Ye / Liang, Fei / Famakinwa, Temilola et al. | 2017
- 1
-
Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modelingHęclik, K. / Szyszkowska, A. / Trzybiński, D. / Woźniak, K. / Klasek, A. / Zarzyka, I. et al. | 2017
- 1
-
Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theoryLage, Mateus R. / Morbec, Juliana M. / Santos, Marcelo H. / M. Carneiro, José Walkimar / Costa, Luciano T. et al. | 2017
- 1
-
Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulationsPimentel, Arethusa Lobo / Scodro, Regiane Bertin / Caleffi-Ferracioli, Katiany Rizzieri / Siqueira, Vera Lúcia Dias / Campanerut-Sá, Paula Aline Zanetti / Lopes, Luciana Dias Ghiraldi / Almeida, Aryadne Larissa / Cardoso, Rosilene Fressatti / Seixas, Flavio Augusto Vicente et al. | 2017
- 1
-
Molecular modeling and infrared and Raman spectroscopy of the crystal structure of the chiral antiparasitic drug PraziquantelBorrego-Sánchez, Ana / Hernández-Laguna, Alfonso / Sainz-Díaz, C. Ignacio et al. | 2017
- 1
-
Structural insights into ligand binding of PGRP1 splice variants in Chinese giant salamander (Andrias davidianus) from molecular dynamics and free energy calculationsQi, Zhitao / Meng, Fancui / Zhang, Qihuan / Wang, Zisheng / Qiao, Guo / Xu, Wei / Shao, Rong / Chen, Chenglung et al. | 2017
- 1
-
DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2Said, R. Ben / Essalah, K. / Sanhoury, M. A. K. / Hussein, K. / Boughdiri, S. / Chermette, H. et al. | 2017
- 1
-
The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculationsViana, Marco A. A. / Araújo, Regiane C. M. U. / Neto, José A. Maia / Chame, Henrique C. / Pereira, Arquimedes M. / Oliveira, Boaz G. et al. | 2017
- 1
-
Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculationsDubey, Kshatresh Dutta / Tiwari, Gargi / Ojha, Rajendra Prasad et al. | 2017
- 1
-
A workflow for in silico design of hIL-10 and ebvIL-10 inhibitors using well-known miniprotein scaffoldsDueñas, Salvador / Aguila, Sergio A. / Pimienta, Genaro et al. | 2017
- 1
-
Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexesPašalić, Hasan / Aquino, Adelia J. A. / Tunega, Daniel / Haberhauer, Georg / Gerzabek, Martin H. / Lischka, Hans et al. | 2017
- 1
-
Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constantsGarcía de la Vega, J. M. / Omar, S. / San Fabián, J. et al. | 2017
- 1
-
Exploring the effect of confinement on water clusters in carbon nanotubesLiu, Jie / Feng, Li / Wang, Xinhua / Zhao, Maoshuang et al. | 2017
- 1
-
Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2Aguiar, Eduardo C. / Longo, Ricardo L. / da Silva, João Bosco P. et al. | 2017
- 1
-
Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target databaseCarregal, Ana Paula / Maciel, Flávia V. / Carregal, Juliano B. / Reis Santos, Bianca / Silva, Alisson Marques / Taranto, Alex G. et al. | 2017
- 1
-
Gaining insight into crizotinib resistance mechanisms caused by L2026M and G2032R mutations in ROS1 via molecular dynamics simulations and free-energy calculationsWu, XiaoYun / Fu, Yu / Wang, YuanYuan / Wan, ShanHe / Zhang, JiaJie et al. | 2017
- 1
-
A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 proteinSrinivasan, E. / Sethumadhavan, Rao / Rajasekaran, R. et al. | 2017
- 1
-
Strain-induced electronic band convergence: effect on the Seebeck coefficient of Mg2Si for thermoelectric applicationsBalout, H. / Boulet, P. / Record, M.-C. et al. | 2017
- 1
-
Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobatteryGalvez-Aranda, Diego E. / Ponce, Victor / Seminario, Jorge M. et al. | 2017
- 1
-
Adsorption of Mn atom on pristine and defected graphene: a density functional theory studyAnithaa, V. S. / Shankar, R. / Vijayakumar, S. et al. | 2017