| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study
|
Hajipour, Abdol Reza
|
|
2016
|
27 |
5 |
p. 1345-1362
|
artikel
|
| 2 |
A computational study of azaphospholes: anions and neutral tautomers
|
Alkorta, Ibon
|
|
2016
|
27 |
5 |
p. 1531-1542
|
artikel
|
| 3 |
Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation
|
Esrafili, Mehdi D.
|
|
2016
|
27 |
5 |
p. 1439-1447
|
artikel
|
| 4 |
Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions
|
Ruiz, Pablo
|
|
2016
|
27 |
5 |
p. 1373-1381
|
artikel
|
| 5 |
Computational thermochemistry of C-nitroso compounds
|
Novak, Igor
|
|
2016
|
27 |
5 |
p. 1395-1401
|
artikel
|
| 6 |
Evaluations of AMBER force field parameters by MINA approach for copper-based nucleases
|
Liu, Chunmei
|
|
2016
|
27 |
5 |
p. 1449-1464
|
artikel
|
| 7 |
Hydrogen physisorption energies for bumpy, saturated, nitrogen-doped single-walled carbon nanotubes
|
Contreras, M. Leonor
|
|
2016
|
27 |
5 |
p. 1479-1490
|
artikel
|
| 8 |
Influence of conformational parameters on physical properties of copolyimides containing pendant diphenylphosphine oxide units
|
Carja, Ionela-Daniela
|
|
2016
|
27 |
5 |
p. 1465-1477
|
artikel
|
| 9 |
Interactions between temozolomide and quercetin
|
Kasende, Okuma Emile
|
|
2016
|
27 |
5 |
p. 1577-1588
|
artikel
|
| 10 |
Michael Polanyi—pupils and crossroads—on the 125th anniversary of his birth
|
Hargittai, Istvan
|
|
2016
|
27 |
5 |
p. 1327-1344
|
artikel
|
| 11 |
Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy of myasthenia gravis
|
Sokolović, Dušan
|
|
2016
|
27 |
5 |
p. 1511-1519
|
artikel
|
| 12 |
Organocatalytic activity of [3]ferrocenophanes: a computational study
|
Buzsáki, Dániel
|
|
2016
|
27 |
5 |
p. 1569-1576
|
artikel
|
| 13 |
Proton transfer in the molecular complexes of phosphorus acids with DMSO
|
Fedorova, Irina V.
|
|
2016
|
27 |
5 |
p. 1561-1567
|
artikel
|
| 14 |
The influence of substituents on cooperativity between CH···π and N···H hydrogen bonds in a T-shaped configuration: X-benzene⊥(FH···pyrazine···HF) complexes as a working model
|
Masoodi, Hamid Reza
|
|
2016
|
27 |
5 |
p. 1521-1530
|
artikel
|
| 15 |
The mutual influence between π-hole pnicogen bonds and σ-hole halogen bonds in complexes of PO2Cl and XCN/C6H6 (X = F, Cl, Br)
|
Wang, Yuehong
|
|
2016
|
27 |
5 |
p. 1427-1437
|
artikel
|
| 16 |
Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis
|
Gholipour, Alireza
|
|
2016
|
27 |
5 |
p. 1543-1551
|
artikel
|
| 17 |
Theoretical investigation on the kinetics and thermochemisty of H-atom abstraction reactions of 2-chloroethyl methyl ether (CH3OCH2CH2Cl) with OH radical at 298 K
|
Gour, Nand Kishor
|
|
2016
|
27 |
5 |
p. 1491-1499
|
artikel
|
| 18 |
Theoretical study on the H2S activation by PtCH2+ in the gas phase
|
Wang, Qingyun
|
|
2016
|
27 |
5 |
p. 1363-1371
|
artikel
|
| 19 |
The response electron–electron repulsion energy and energy component analysis in CC/MBPT methods
|
Salter, E. A.
|
|
2016
|
27 |
5 |
p. 1501-1509
|
artikel
|
| 20 |
The role of cesium fluoride in aryl propargyl ether Claisen rearrangement and its mechanistic elucidation: a theoretical study
|
Menkir, Mengistu Gemech
|
|
2016
|
27 |
5 |
p. 1383-1393
|
artikel
|
| 21 |
The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide
|
Bartashevich, E. V.
|
|
2016
|
27 |
5 |
p. 1553-1560
|
artikel
|
| 22 |
Transferability of cocrystallization propensities between aromatic and heteroaromatic amides
|
Cysewski, Piotr
|
|
2016
|
27 |
5 |
p. 1403-1412
|
artikel
|
| 23 |
Varieties in structures of Co(II), Ni(II) and Cu(II) coordination compounds based on dimethyl pyridin-2-ylcarbamoylphosphoramidate
|
Shatrava, Iu.
|
|
2016
|
27 |
5 |
p. 1413-1425
|
artikel
|
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