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                             51 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids Lin, Jin
 2017
 23 4 p. 1-8
 artikel
2 Adsorption of Mn atom on pristine and defected graphene: a density functional theory study Anithaa, V. S.
 2017
 23 4 p. 1-17
 artikel
3 A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 protein Srinivasan, E.
 2017
 23 4 p. 1-7
 artikel
4 Atomistic simulation study of tensile deformation in nanocrystalline and single-crystal Au Wu, Cheng-Da
 2017
 23 4 p. 1-6
 artikel
5 A workflow for in silico design of hIL-10 and ebvIL-10 inhibitors using well-known miniprotein scaffolds Dueñas, Salvador
 2017
 23 4 p. 1-10
 artikel
6 Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes Pašalić, Hasan
 2017
 23 4 p. 1-9
 artikel
7 Characterizing the impact of surfactant structure on interfacial tension: a molecular dynamics study Liu, Zi-Yu
 2017
 23 4 p. 1-8
 artikel
8 Chlorine gas reaction with ZnO wurtzoid nanocrystals as a function of temperature: a DFT study Abdulsattar, Mudar Ahmed
 2017
 23 4 p. 1-6
 artikel
9 Couplings and recouplings of four angular momenta: Alternative 9j symbols and spin addition diagrams Santos, Robenilson F.
 2017
 23 4 p. 1-10
 artikel
10 Density-functional study of the structures and properties of holmium-doped silicon clusters HoSin (n = 3–9) and their anions Hou, Liyuan
 2017
 23 4 p. 1-10
 artikel
11 Development of physics based analytical interatomic potential for palladium-hydride Park, Young Ho
 2017
 23 4 p. 1-11
 artikel
12 DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2 Said, R. Ben
 2017
 23 4 p. 1-9
 artikel
13 Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database Carregal, Ana Paula
 2017
 23 4 p. 1-9
 artikel
14 Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical study Valverde, Clodoaldo
 2017
 23 4 p. 1-9
 artikel
15 Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles Amador, Davi H. T.
 2017
 23 4 p. 1
 artikel
16 Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modeling Hęclik, K.
 2017
 23 4 p. 1-12
 artikel
17 Exploring the effect of confinement on water clusters in carbon nanotubes Liu, Jie
 2017
 23 4 p. 1-10
 artikel
18 Functional roles of T3.37 and S5.46 in the activation mechanism of the dopamine D1 receptor Hugo, Estefanía A.
 2017
 23 4 p. 1-10
 artikel
19 Gaining insight into crizotinib resistance mechanisms caused by L2026M and G2032R mutations in ROS1 via molecular dynamics simulations and free-energy calculations Wu, XiaoYun
 2017
 23 4 p. 1-6
 artikel
20 In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage Cysewski, Piotr
 2017
 23 4 p. 1-11
 artikel
21 Investigation of the morphological transition of a phospholipid bilayer membrane in an external electric field via molecular dynamics simulation Kong, Zhe
 2017
 23 4 p. 1-8
 artikel
22 Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al) Dundar, Ege
 2017
 23 4 p. 1-10
 artikel
23 Modeling of the morphological change of cellulose microfibrils caused with aqueous NaOH solution: the longitudinal contraction and laterally swelling during decrystallization Nakano, Takato
 2017
 23 4 p. 1-9
 artikel
24 Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2 Aguiar, Eduardo C.
 2017
 23 4 p. 1-10
 artikel
25 Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of water Iwata, Shinya
 2017
 23 4 p. 1-7
 artikel
26 Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery Galvez-Aranda, Diego E.
 2017
 23 4 p. 1-16
 artikel
27 Molecular modeling and infrared and Raman spectroscopy of the crystal structure of the chiral antiparasitic drug Praziquantel Borrego-Sánchez, Ana
 2017
 23 4 p. 1-10
 artikel
28 Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide Bystrov, Vladimir S.
 2017
 23 4 p. 1-14
 artikel
29 Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulations Pimentel, Arethusa Lobo
 2017
 23 4 p. 1-6
 artikel
30 Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory Lage, Mateus R.
 2017
 23 4 p. 1-7
 artikel
31 On the accuracy of population analyses based on fitted densities# Lande, Aurélien de la
 2017
 23 4 p. 1-12
 artikel
32 Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants García de la Vega, J. M.
 2017
 23 4 p. 1-10
 artikel
33 Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II) Jankowski, Wojciech
 2017
 23 4 p. 1-12
 artikel
34 Quantum isotope effects on the H+Li2 reaction da Cunha, Thiago Ferreira
 2017
 23 4 p. 1-10
 artikel
35 Quantum Monte Carlo with density matrix: potential energy curve derived properties Bonfim, Víctor S.
 2017
 23 4 p. 1-9
 artikel
36 Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation Silva, Washington Barbosa da
 2017
 23 4 p. 1-8
 artikel
37 Reaction mechanisms of DNT with hydroxyl radicals for advanced oxidation processes—a DFT study Zhou, Yang
 2017
 23 4 p. 1-9
 artikel
38 Selective detection of cyanogen halides by BN nanocluster: a DFT study Vessally, E.
 2017
 23 4 p. 1-9
 artikel
39 Simulation of carbon nanotube welding through Ar bombardment Kucukkal, Mustafa U.
 2017
 23 4 p. 1-13
 artikel
40 Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study Catão, Anderson José Lopes
 2017
 23 4 p. 1-12
 artikel
41 Strain-induced electronic band convergence: effect on the Seebeck coefficient of Mg2Si for thermoelectric applications Balout, H.
 2017
 23 4 p. 1-9
 artikel
42 Structural insights into ligand binding of PGRP1 splice variants in Chinese giant salamander (Andrias davidianus) from molecular dynamics and free energy calculations Qi, Zhitao
 2017
 23 4 p. 1-13
 artikel
43 Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations Dubey, Kshatresh Dutta
 2017
 23 4 p. 1-8
 artikel
44 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 study Preez, Louis L. du
 2017
 23 4 p. 1-15
 artikel
45 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 calculations Viana, Marco A. A.
 2017
 23 4 p. 1-15
 artikel
46 Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage Zhao, He
 2017
 23 4 p. 1-10
 artikel
47 Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries Huan, Long
 2017
 23 4 p. 1-9
 artikel
48 The structure of Cu(II) and Hg(II) complexes of bispyrenyl azine revisited Espinosa Ferao, Arturo
 2017
 23 4 p. 1-7
 artikel
49 Thymine adsorption on two-dimensional boron nitride structures: first-principles studies Castro-Medina, J.
 2017
 23 4 p. 1-10
 artikel
50 Unsaturated trinuclear iron fluoroborylene complexes Xu, Liancai
 2017
 23 4 p. 1-9
 artikel
51 Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2′-deoxyribonucleoside 5′-monophosphates? Zhang, Dongsheng
 2017
 23 4 p. 1-10
 artikel
                             51 gevonden resultaten
 
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