IBL Tool - Digital Library

Digital Library

Journal description

All volumes of the corresponding journal

All issues of the corresponding volume

All articles of the corresponding issues

21 results found

no	title	author	magazine	year	volume	issue	page(s)	type
1	Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization	Dieterich, Johannes M.		2015	1051	C	p. 47-56 10 p.	article
2	Assessment of various density functionals for intermolecular N→Sn interactions: The test case of poly(trimethyltin cyanide)	Matczak, Piotr		2015	1051	C	p. 110-122 13 p.	article
3	Computational study of unsaturated and saturated cyclic (alkyl) (amino) carbene borane complexes	Huang, Pin-Qi		2015	1051	C	p. 17-23 7 p.	article
4	Correlations between hardness, electronegativity, anomeric effect associated with electron delocalizations and electrostatic interactions in 1,4,5,8-tetraoxadecalin and its analogs containing S and Se atoms	Hasanzadeh, Neda		2015	1051	C	p. 1-9 9 p.	article
5	Density functional theoretical study on the reaction mechanism of HNCS with SiHF radical	Hou, Li-Jie		2015	1051	C	p. 57-61 5 p.	article
6	DFT and theoretical kinetics studies on the reaction of nitrate radical with α-pinene and β-pinene	Saheb, Vahid		2015	1051	C	p. 123-128 6 p.	article
7	Editorial Board			2015	1051	C	p. IFC- 1 p.	article
8	Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3) n M (M=Be and Ca) in comparison with alkalides Li(NH3) n Na (n =1–3)	Wang, Yin-Feng		2015	1051	C	p. 10-16 7 p.	article
9	Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site	Bigler, Diana J.		2015	1051	C	p. 79-92 14 p.	article
10	Evaluating the accuracy of density functional theory for calculating 1H and 13C NMR chemical shifts in drug molecules	Hill, David E.		2015	1051	C	p. 161-172 12 p.	article
11	NBO–NEDA, NPA, and QTAIM studies on the interactions between aza-, diaza-, and triaza-12-crown-4 (A n -12-crown-4, n =1, 2, 3) and Li+, Na+, and K+ ions	Behjatmanesh-Ardakani, Reza		2015	1051	C	p. 62-71 10 p.	article
12	Predicting the structural preferences of luteolin-7-O-β-d-glucoside in the gas phase: An application of the hybrid MCMM/QM approach	Chen, Dong		2015	1051	C	p. 42-46 5 p.	article
13	Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study	Vitnik, Željko J.		2015	1051	C	p. 104-109 6 p.	article
14	Structure and bonding analysis of intermediate model heme-imidazole and heme-thiolate enzymes complexed with formate, acetate and nitrate: A theoretical study	Pandey, Krishna K.		2015	1051	C	p. 137-143 7 p.	article
15	Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation	Budzák, Šimon		2015	1051	C	p. 129-136 8 p.	article
16	Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths	Reisi-Vanani, Adel		2015	1051	C	p. 72-78 7 p.	article
17	Theoretical study on the mechanism of reaction of novel iminoether-containing Pt(II) anticancer drugs with biological targets	Zhu, Meimei		2015	1051	C	p. 24-34 11 p.	article
18	Thermodynamic study on the chemical vapor deposition of silicon nitride from the SiCl4–NH3–H2 system	Ren, Haitao		2015	1051	C	p. 93-103 11 p.	article
19	Tuning electronic structures of uranyl fluorides via increasing equatorial pyridyl number and extending pyridyl conjugation	Lv, Chun-Mei		2015	1051	C	p. 144-150 7 p.	article
20	Understanding chitosan as a gene carrier: A DFT study	Deka, Bhabesh Chandra		2015	1051	C	p. 35-41 7 p.	article
21	Uranyl solvation by a reference interaction site model	Li, Bo		2015	1051	C	p. 151-160 10 p.	article

21 results found

Koninklijke Bibliotheek - National Library of the Netherlands