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25 results found

no	title	author	magazine	year	volume	issue	page(s)	type
1	A DFT study on the recognition of α-amino acid derivatives by chiral uranyl–salen	Forte, Giuseppe		2015	1068	C	p. 8-12 5 p.	article
2	A simple way to predict vibrational zero point energy of organophosphorus (III) compounds	Rahal, Mahmoud		2015	1068	C	p. 13-20 8 p.	article
3	Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study	Arab, Ali		2015	1068	C	p. 52-56 5 p.	article
4	Computational investigation on NO3-initiated degradation of p,p′-DDE in atmosphere: Mechanism and kinetics	Li, Yunfeng		2015	1068	C	p. 21-29 9 p.	article
5	Computational study on aromaticity and resonance structures of substituted BODIPY derivatives	Menges, Nurettin		2015	1068	C	p. 117-122 6 p.	article
6	Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis	Boucher, Benoît		2015	1068	C	p. 134-141 8 p.	article
7	DFT and MP2 study of the effects of mutations on the binding of ligands within the SULT1A3 active site	Bigler, Diana J.		2015	1068	C	p. 63-71 9 p.	article
8	DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)	Umadevi, V.		2015	1068	C	p. 149-159 11 p.	article
9	Editorial Board			2015	1068	C	p. IFC- 1 p.	article
10	Electron affinity calculation for selected PAHs using DFT: Effect of cyclopenta ring fusion and aromaticity	Mishra, P.M.		2015	1068	C	p. 165-171 7 p.	article
11	Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rh n , n =2–13. Evolution of structures and stabilities of binary clusters Rh m M (M=Fe, Co, Ni; m =1–6)	Hang, Tran Dieu		2015	1068	C	p. 30-41 12 p.	article
12	Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule	Elmoussaoui, Soumaya		2015	1068	C	p. 42-46 5 p.	article
13	First-principles study on stability and magnetism of MAl n (n =2–12; M=Cr, Mn, Fe, Co, Ni, Cu, Zn) clusters	Ma, Zhi-wei		2015	1068	C	p. 88-96 9 p.	article
14	Further studies into the photodissociation pathways of phenylperoxyl radicals	He, Xin		2015	1068	C	p. 104-108 5 p.	article
15	Mechanism of palladium(II)-catalyzed reaction between styrene and carbazole	Zhu, Yuan-qiang		2015	1068	C	p. 47-51 5 p.	article
16	Molecular dynamic simulation of high-quality hydrogen storage in pillared bilayer graphene bubble structure	Jiang, Hao		2015	1068	C	p. 97-103 7 p.	article
17	On the catalytic role of IrO n +(n =0–2) in the oxygen transport activation of N2O by H2: A density functional study	Zhang, Jianhui		2015	1068	C	p. 160-164 5 p.	article
18	Performance of the M06 family of functionals in predicting the charge transfer transition energies of molecular complexes of TCNE with a series of methylated indoles	Tiwary, Amit S.		2015	1068	C	p. 123-127 5 p.	article
19	Polymer folding via external potentials in ab-initio calculations	Santamaria, Ruben		2015	1068	C	p. 72-80 9 p.	article
20	Slow homolytic substitution reactions at selenium: 2-Selenabicyclo[1.1.1]pentane	Wallace, Claire M.		2015	1068	C	p. 128-133 6 p.	article
21	The analytical model of the C60 equilibrium intercalation by impurity molecules	Trifonov, N. Yu		2015	1068	C	p. 57-62 6 p.	article
22	The electronic configurations of LnX (Ln=La–Eu, X=O, S, Se, Te): A FON–DFT investigation	Xu, Wei		2015	1068	C	p. 81-87 7 p.	article
23	Theoretical study on the azido-cyclization of 3,6-diazido-1,2,4,5-tetrazine (DAT) with the dimethylsulfoxide (DMSO) solvent	He, Piao		2015	1068	C	p. 142-148 7 p.	article
24	The strong effect of substituents on the carbonyl reduction in graphene oxide: A DFT study	Zhao, Wen-Hua		2015	1068	C	p. 1-7 7 p.	article
25	Unexpected electron acceptor behavior of the 1,3,4-thiadiazole oligomer, a DFT study	Sánchez-Bojorge, Nora-Aydee		2015	1068	C	p. 109-116 8 p.	article

25 results found

Koninklijke Bibliotheek - National Library of the Netherlands