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                             45 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio investigation of pristine and doped single-walled boron nitride nanotubes as acetone sensor Fan, Guo-hong
 2017
 1115 C p. 208-216
9 p.
 artikel
2 A first-principles study of the interaction of doxorubicin with graphene Tonel, Mariana Zancan
 2017
 1115 C p. 270-275
6 p.
 artikel
3 A theoretical exploration of new species on the 1[H, Se, I] potential energy surface: Energetics, structures, IR spectra, and heats of formation Belinassi, Antonio Ricardo
 2017
 1115 C p. 99-105
7 p.
 artikel
4 A theoretical study on platinum-catalyzed cycloisomerization of 2-ethynyl-1-ferrocenylbenzene Zhang, XingHui
 2017
 1115 C p. 56-62
7 p.
 artikel
5 A theoretical study on the C30X15Y15 (X=B, and Al; Y=N, and P) heterofullerenes Hosseinian, A.
 2017
 1115 C p. 114-118
5 p.
 artikel
6 A theoretical study on the isomers of the B5TB heteroacene for improved semiconductor properties in organic electronics Jones, Leighton
 2017
 1115 C p. 22-29
8 p.
 artikel
7 Borophene: A novel boron sheet with a hexagonal vacancy offering high sensitivity for hydrogen cyanide detection Omidvar, Akbar
 2017
 1115 C p. 179-184
6 p.
 artikel
8 Changing pictures of molecular faces and depths of potential acting on an electron in molecule for intramolecular proton transfer reactions of formic acid and malonaldehyde Zhao, Dong-Xia
 2017
 1115 C p. 88-98
11 p.
 artikel
9 C4H4 radical cation isomers: Generation, structure, stability, and isomerization reactions Kharnaior, Kiew Shaphrang
 2017
 1115 C p. 158-168
11 p.
 artikel
10 Comparison of PdII vs RhI-catalyzed catalytic cycle for single step styrene production Ceylan, Yavuz Selim
 2017
 1115 C p. 313-322
10 p.
 artikel
11 Computational study of the hydrogen bonding interactions in the [CH2XNO2·H2O] clusters (X=H, F, Cl, Br, I) Salta, Zoi
 2017
 1115 C p. 63-68
6 p.
 artikel
12 Computational study on the mechanisms and reaction pathways of the brominated alkyl radical (CHBr2/CBr3) with NO2 reactions Zhang, Yunju
 2017
 1115 C p. 299-306
8 p.
 artikel
13 Conversion of toluene into benzyl radical on anatase TiO2 (001) surface Sowmiya, Murugaiyan
 2017
 1115 C p. 13-21
9 p.
 artikel
14 DFT investigations on the conversion of acetylene to undesired vinyl acetylene during vinyl acetate synthesis Zhang, Minhua
 2017
 1115 C p. 253-260
8 p.
 artikel
15 Donor stabilized borylnitrenes: A theoretical study Ullah, Sabnam S.
 2017
 1115 C p. 307-312
6 p.
 artikel
16 Editorial Board 2017
 1115 C p. IFC-
1 p.
 artikel
17 Elucidation of the complex deprotonation routes of Changrolin, the antihypertensives LQM-303 and LQM-303b, and their derivatives Hernández-Olivares, Manuel Alejandro
 2017
 1115 C p. 229-238
10 p.
 artikel
18 Exploring cation-π interaction in half sandwiches and sandwiches with XX triple bonds (XC, Si and Ge): A DFT study Sarmah, Nabajit
 2017
 1115 C p. 106-113
8 p.
 artikel
19 First-principles study of CO catalytic oxidation on Pd-doped single wall boron nitride nanotube Xu, Hong
 2017
 1115 C p. 37-44
8 p.
 artikel
20 First-principles study on photoswitching behavior and negative differential resistance in single molecule junction Bian, Baoan
 2017
 1115 C p. 185-189
5 p.
 artikel
21 Fluorination reaction on an inactive sp3 CH bond mediated by manganese porphyrin catalysts: A theoretical study Du, Xia
 2017
 1115 C p. 330-334
5 p.
 artikel
22 Free radical scavenger properties of metal-fullerenes: C60 and C82 with Cu, Ag and Au (atoms and tetramers) Andrade, Emma-Belem
 2017
 1115 C p. 127-135
9 p.
 artikel
23 From quantum superposition to orbital communication Szczepanik, Dariusz W.
 2017
 1115 C p. 80-87
8 p.
 artikel
24 Influence of different micro-vibrational behavior on the thermodynamic properties of SO gas Fu, Jia
 2017
 1115 C p. 136-143
8 p.
 artikel
25 Influences of metal (Cu, Ag, Au) doping on (AlO)2/(AlO)2 − square-planar units Han, Xiaowei
 2017
 1115 C p. 151-157
7 p.
 artikel
26 Intramolecular CS⋯OS(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds Wang, Yanhua
 2017
 1115 C p. 190-196
7 p.
 artikel
27 Mechanism of K+, Cs+ ion exchange in nickel ferrocyanide: A density functional theory study Tachikawa, Hiroto
 2017
 1115 C p. 175-178
4 p.
 artikel
28 Microsolvation of lithium iodide dimer studied by ab initio calculations Li, Ren-Zhong
 2017
 1115 C p. 119-126
8 p.
 artikel
29 OH-initiated atmospheric oxidation mechanism of 1-chloropyrene: A theoretical study Wang, Yan
 2017
 1115 C p. 144-150
7 p.
 artikel
30 Online complete basis set limit extrapolation calculator Vasilyev, Vladislav
 2017
 1115 C p. 1-3
3 p.
 artikel
31 Propane CH activation by palladium complexes bearing ligands with Charge-shift bonding characteristics: A DFT study Ma, Dongxia
 2017
 1115 C p. 30-36
7 p.
 artikel
32 Quantum wave packet dynamics of the H+Li2 reaction at state-to-state level of theory Zhu, Ziliang
 2017
 1115 C p. 248-252
5 p.
 artikel
33 Structural, electronic and catalytic properties of single magnesium atom doped small neutral Rhn (n=2–8) clusters: Density functional study Dutta, Abhijit
 2017
 1115 C p. 284-298
15 p.
 artikel
34 Structure-reactivity relationships of N-hydroxysaccharin analogues as organocatalysts for aerobic oxidation Du, Hangen
 2017
 1115 C p. 223-228
6 p.
 artikel
35 Study on adsorption and diffusion of lithium on nitrogen doped silicon carbide nanotubes by density functional theory Shi, Weimei
 2017
 1115 C p. 169-174
6 p.
 artikel
36 Tanshinone I and isotanshinone I: The effects of media, isomerization and complexation on structural and electronic parameters Pakzad, Fatemeh
 2017
 1115 C p. 276-283
8 p.
 artikel
37 The crucial role of water clusters (H2O)n (n=0–5) on the catalytic oxidation of AsH3: An accurate theoretical investigation Li, Yuan
 2017
 1115 C p. 69-79
11 p.
 artikel
38 The interaction of propargylamine-based sulfonamide with pristine, Al and Si doped boron nitride nanotubes: A theoretical study Abdoli, Morteza
 2017
 1115 C p. 323-329
7 p.
 artikel
39 Theoretical investigation on electronic properties and carrier mobilities of BN-substituted graphyne nanoribbons Liang, Bing
 2017
 1115 C p. 261-269
9 p.
 artikel
40 Theoretical studies of unimolecular thermal decomposition reactions of n-hexane and n-hexene isomers Wang, Quan-De
 2017
 1115 C p. 45-55
11 p.
 artikel
41 Theoretical study on anomalous kinetic isotope effects in H/Mu addition to pyrazine: Effects of water microsolvation in solution kinetics Takayanagi, Toshiyuki
 2017
 1115 C p. 4-12
9 p.
 artikel
42 The role of intramolecular H-bonds predominant effects in myricetin higher antioxidant activity Barzegar, Abolfazl
 2017
 1115 C p. 239-247
9 p.
 artikel
43 The story of the B4H4 molecule told again Papakondylis, Aristotle
 2017
 1115 C p. 217-222
6 p.
 artikel
44 Time-evolution study of photoinduced charge-transfer in tertiary amine-fluorophore systems Tzeli, Demeter
 2017
 1115 C p. 197-207
11 p.
 artikel
45 Weak bonds between molecular tweezers and their guests Bosquez, Marlene
 2017
 1115 C p. 335-343
9 p.
 artikel
                             45 gevonden resultaten
 
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