| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging
|
Maxwell, Peter I.
|
|
2017
|
28 |
5 |
p. 1513-1523
|
artikel
|
| 2 |
Adatom doping-enriched geometric and electronic properties of pristine graphene: a method to modify the band gap
|
Thuy Tran, Ngoc Thanh
|
|
2017
|
28 |
5 |
p. 1311-1318
|
artikel
|
| 3 |
A feasibility study on obtaining d-orbital populations from aspherical-atom refinements on three spin crossover compounds
|
Dittrich, Birger
|
|
2017
|
28 |
5 |
p. 1333-1342
|
artikel
|
| 4 |
Are metals made from molecules?
|
Eberhart, Mark E.
|
|
2017
|
28 |
5 |
p. 1409-1417
|
artikel
|
| 5 |
A structural and computational study of citrulline in biochemical reactions
|
Caruso, Alessio
|
|
2017
|
28 |
5 |
p. 1581-1589
|
artikel
|
| 6 |
A zigzag path through quantum crystallography
|
Massa, Lou
|
|
2017
|
28 |
5 |
p. 1293-1296
|
artikel
|
| 7 |
Bidentate reagents form cyclic organic-Cr(VI) molecules for aiding in the removal of Cr(VI) from water: density functional theory and experimental results
|
Regan, John
|
|
2017
|
28 |
5 |
p. 1461-1465
|
artikel
|
| 8 |
Borylene as an electron-pair donor for P…B pnicogen bonds
|
Alkorta, Ibon
|
|
2017
|
28 |
5 |
p. 1419-1427
|
artikel
|
| 9 |
Combining crystallographic and quantum chemical data to understand DNA-protein π-interactions in nature
|
Wilson, Katie A.
|
|
2017
|
28 |
5 |
p. 1487-1500
|
artikel
|
| 10 |
DFT studies on the reaction mechanism of cis-dioxoruthenium(VI)-mediated alkene oxidation
|
Fang, De-Cai
|
|
2017
|
28 |
5 |
p. 1453-1459
|
artikel
|
| 11 |
Effect of dispersion corrections on covalent and non-covalent interactions in DFTB calculations
|
Chehelamirani, Morteza
|
|
2017
|
28 |
5 |
p. 1399-1407
|
artikel
|
| 12 |
Experimental studies of charge density distribution in the crystals of cytisine and N-methylcytisine. Inside the Fake Tobacco
|
Owczarzak, Agata
|
|
2017
|
28 |
5 |
p. 1359-1367
|
artikel
|
| 13 |
Exploring fundamental differences between red- and blue-shifted intramolecular hydrogen bonds using FAMSEC, FALDI, IQA and QTAIM
|
Cukrowski, Ignacy
|
|
2017
|
28 |
5 |
p. 1429-1444
|
artikel
|
| 14 |
Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies
|
Mandal, Suman Kumar
|
|
2017
|
28 |
5 |
p. 1537-1552
|
artikel
|
| 15 |
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
|
Rabi, Sandra
|
|
2017
|
28 |
5 |
p. 1501-1511
|
artikel
|
| 16 |
Guest Editorial: A path through quantum crystallography: a short tribute to Professor Lou Massa
|
Matta, Chérif F.
|
|
2017
|
28 |
5 |
p. 1279-1283
|
artikel
|
| 17 |
How big are atoms in crystals?
|
David Brown, I.
|
|
2017
|
28 |
5 |
p. 1377-1387
|
artikel
|
| 18 |
How OH and O– groups affect electronic structure of meta-substituted and para-substituted phenols and phenolates
|
Shahamirian, Mozhgan
|
|
2017
|
28 |
5 |
p. 1563-1572
|
artikel
|
| 19 |
Mechanism for the deamination of ammeline, guanine, and their analogues
|
Uddin, Kabir M.
|
|
2017
|
28 |
5 |
p. 1467-1477
|
artikel
|
| 20 |
Molecular photoelectron interference effects by intense circularly polarized attosecond x-ray pulses
|
Yuan, Kai-Jun
|
|
2017
|
28 |
5 |
p. 1297-1309
|
artikel
|
| 21 |
On the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT): a letter from Richard F. W. Bader to Lou Massa
|
Matta, Chérif F.
|
|
2017
|
28 |
5 |
p. 1591-1597
|
artikel
|
| 22 |
On the topology of the electron density of H3+${\mathrm {H}}_{3}^{+}$
|
Sadjadi, SeyedAbdolreza
|
|
2017
|
28 |
5 |
p. 1445-1452
|
artikel
|
| 23 |
Pressure effect on electron localization in solid lithium
|
Silvi, Bernard
|
|
2017
|
28 |
5 |
p. 1389-1397
|
artikel
|
| 24 |
Principal components of localization-delocalization matrices: new descriptors for modeling biological activities of organic compounds. Part I: mosquito insecticides and repellents
|
Cook, Ronald L.
|
|
2017
|
28 |
5 |
p. 1525-1535
|
artikel
|
| 25 |
Quantitative convergent-beam electron diffraction and quantum crystallography—the metallic bond in aluminium
|
Nakashima, Philip N. H.
|
|
2017
|
28 |
5 |
p. 1319-1332
|
artikel
|
| 26 |
Quantum mechanic glimpse into peptide bond formation within the ribosome shed light on origin of life
|
Yonath, Ada
|
|
2017
|
28 |
5 |
p. 1285-1291
|
artikel
|
| 27 |
Stable structures and absorption spectra for SixOy molecular clusters using density functional theory
|
Huang, L.
|
|
2017
|
28 |
5 |
p. 1573-1580
|
artikel
|
| 28 |
Tautomerism in acyl-pyrazolones and in a novel photolysis product—importance and impact of the accurate localization of hydrogen atoms in crystal structures
|
Malaspina, Lorraine A.
|
|
2017
|
28 |
5 |
p. 1343-1357
|
artikel
|
| 29 |
The effect of light and dye composition on the color of dyeings with indigo, 6-bromoindigo, and 6,6′-dibromoindigo, components of Tyrian purple
|
Ramig, Keith
|
|
2017
|
28 |
5 |
p. 1553-1561
|
artikel
|
| 30 |
The Gulf between chemistry and philosophy of chemistry, then and now
|
Scerri, Eric
|
|
2017
|
28 |
5 |
p. 1599-1605
|
artikel
|
| 31 |
The hydrochloride hydrates of pentylone and dibutylone and the hydrochloride salt of ephylone: the structures of three novel designer cathinones
|
Wood, Matthew R.
|
|
2017
|
28 |
5 |
p. 1369-1376
|
artikel
|
| 32 |
The Lou Massa Issue: Congratulations and Thanks
|
Hargittai, Istvan
|
|
2017
|
28 |
5 |
p. 1277
|
artikel
|
| 33 |
Theoretical study of the interaction between carbon-carbon triple bonds in cyclic diynes: a combined DFT and QTAIM approach
|
Pichierri, Fabio
|
|
2017
|
28 |
5 |
p. 1479-1485
|
artikel
|
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