| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule
|
Esrafili, Mehdi D.
|
|
2019
|
30 |
5 |
p. 1647-1657
|
artikel
|
| 2 |
A quantum chemical study on the reactivity of four licorice flavonoids scavenging ·OOCl3C
|
Wang, Aihua
|
|
2019
|
30 |
5 |
p. 1795-1803
|
artikel
|
| 3 |
Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals
|
Yushina, Irina D.
|
|
2019
|
30 |
5 |
p. 1981-1991
|
artikel
|
| 4 |
Complexes of damirone A/C, batzelline A/D, makaluvamine O and makaluvone with guanidinium and magnesium cations: a theoretical study
|
Chalanchi, Saber Mohammadi
|
|
2019
|
30 |
5 |
p. 1635-1646
|
artikel
|
| 5 |
Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution
|
Maley, Steven M.
|
|
2019
|
30 |
5 |
p. 1873-1885
|
artikel
|
| 6 |
Design of monomeric units for rigid aromatic polymers
|
Ronova, I. A.
|
|
2019
|
30 |
5 |
p. 1611-1627
|
artikel
|
| 7 |
Determination of comprehensive in silico determinants as a strategy for identification of novel PI3Kα inhibitors
|
Srivastava, Shubham
|
|
2019
|
30 |
5 |
p. 1761-1778
|
artikel
|
| 8 |
DFT investigation of homotrinuclear and heterotrinuclear [M3(Phz)2], [MM′2(Phz)2], [M3(CO)2(Phz)2], [MM′2(CO)2(Phz)2] sandwich complexes (M = Ti, Cr, Fe and Ni; M′ = V and Mn, Phz = C12H8N2): predicted models and electronic structures
|
Zouchoune, Bachir
|
|
2019
|
30 |
5 |
p. 1859-1871
|
artikel
|
| 9 |
DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C60
|
Nekoei, A-Reza
|
|
2019
|
30 |
5 |
p. 1737-1748
|
artikel
|
| 10 |
DFT study on the regio- and stereoselectivity of the organocatalytic aza-Diels-Alder reaction of crotonaldehyde and cyclic 1-aza-1,3-butadiene
|
Haghdadi, Mina
|
|
2019
|
30 |
5 |
p. 1831-1842
|
artikel
|
| 11 |
Effect of solvent polarity on the regioselective hydroxyalkylation of indole with trifluoroacetaldehyde hemiacetals
|
Peerannawar, Swarada
|
|
2019
|
30 |
5 |
p. 1941-1956
|
artikel
|
| 12 |
Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory
|
Buczek, Aneta
|
|
2019
|
30 |
5 |
p. 1685-1697
|
artikel
|
| 13 |
Influence of non-metallic atoms on the absorption of amphetamines on B12N12 nano-cages
|
Sabzehzari, Mozhgan
|
|
2019
|
30 |
5 |
p. 1853-1857
|
artikel
|
| 14 |
Internal rotation and intramolecular hydrogen bonding in thiosalicylamide: gas phase electron diffraction study supported by quantum chemical calculations
|
Kolesnikova, Inna N.
|
|
2019
|
30 |
5 |
p. 1993-2001
|
artikel
|
| 15 |
Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 5–6) and the discipline
|
Ponikvar-Svet, Maja
|
|
2019
|
30 |
5 |
p. 2003-2014
|
artikel
|
| 16 |
Jerzy Leszczynski—congratulations
|
Hargittai, Istvan
|
|
2019
|
30 |
5 |
p. 1527-1528
|
artikel
|
| 17 |
Mechanistic insights into the inhibition mechanism of cysteine cathepsins by chalcone-based inhibitors—a QM cluster model approach
|
Pitchumani Violet Mary, C.
|
|
2019
|
30 |
5 |
p. 1779-1793
|
artikel
|
| 18 |
Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study
|
Halder, Amit Kumar
|
|
2019
|
30 |
5 |
p. 1715-1727
|
artikel
|
| 19 |
Multinuclear NMR spectra and GIAO/DFT calculations of N-benzylazoles and N-benzylbenzazoles
|
Holzer, Wolfgang
|
|
2019
|
30 |
5 |
p. 1729-1735
|
artikel
|
| 20 |
New insights into the dihydrogen bonds (MHδ−···Hδ+X) in CpM(PMe3)(L)2H···HX (M=Cr, Mo, W; L=PMe3, CO; X=F, OH, NH2)
|
Dang, Yaru
|
|
2019
|
30 |
5 |
p. 1819-1830
|
artikel
|
| 21 |
On the relations between aromaticity and substituent effect
|
Szatylowicz, Halina
|
|
2019
|
30 |
5 |
p. 1529-1548
|
artikel
|
| 22 |
Paradigms and paradoxes: revisiting the relation of oxidation state and acidity of polyhydride cations
|
Greenberg, Arthur
|
|
2019
|
30 |
5 |
p. 1629-1630
|
artikel
|
| 23 |
Prototropic tautomerism of the addition products of N-heterocyclic carbenes to CO2, CS2, and COS
|
Alkorta, Ibon
|
|
2019
|
30 |
5 |
p. 1971-1979
|
artikel
|
| 24 |
QSAR as a random event: criteria of predictive potential for a chance model
|
Toropov, Andrey A.
|
|
2019
|
30 |
5 |
p. 1677-1683
|
artikel
|
| 25 |
Quantum chemical investigation of the detection properties of alternariol and alternariol monomethyl ether
|
Tu, Yi-Shu
|
|
2019
|
30 |
5 |
p. 1749-1759
|
artikel
|
| 26 |
Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?
|
Bavafa, Sadeghali
|
|
2019
|
30 |
5 |
p. 1887-1898
|
artikel
|
| 27 |
Relative energy of organic compounds V. structure-energy comparisons
|
Furka, Árpád
|
|
2019
|
30 |
5 |
p. 1557-1563
|
artikel
|
| 28 |
Self-association of carbon tetrachloride in gas and condensed phase
|
Grinvald, Iosif
|
|
2019
|
30 |
5 |
p. 1659-1664
|
artikel
|
| 29 |
Structural Chemistry, the journal, the discipline, bridge building, and our personal and professional practice
|
Ponikvar-Svet, Maja
|
|
2019
|
30 |
5 |
p. 1549-1556
|
artikel
|
| 30 |
Studies on predicting reactive sites of 3,9-diazatetraasteranes by conceptual density functional theory and experiment
|
Zhao, Zhichang
|
|
2019
|
30 |
5 |
p. 1707-1714
|
artikel
|
| 31 |
Synthesis and characterization of oxygen depleted tert-amine calix[4]arene ligands and study the effect on sigma non-opioid intracellular protein receptor
|
Chaturvedi, Navaneet
|
|
2019
|
30 |
5 |
p. 1899-1910
|
artikel
|
| 32 |
Synthesis, 1D and 2D NMR spectral assignments, and stereochemical studies of some 4,8,9,10-tetraaryl-1,3-diazaadamantan-6-one oximes
|
Vengatesh, G.
|
|
2019
|
30 |
5 |
p. 1929-1939
|
artikel
|
| 33 |
The equilibrium molecular structure of 2-cyanopyridine from combined analysis of gas-phase electron diffraction and microwave data and results of ab initio calculations
|
Vogt, Natalja
|
|
2019
|
30 |
5 |
p. 1699-1706
|
artikel
|
| 34 |
The linkage between reversible Friedel–Crafts acyl rearrangements and the Scholl reaction
|
Agranat, Israel
|
|
2019
|
30 |
5 |
p. 1579-1610
|
artikel
|
| 35 |
Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies
|
Sitek, Patrycja
|
|
2019
|
30 |
5 |
p. 1957-1970
|
artikel
|
| 36 |
Theoretical study of the thermodynamic parameters of (CaO)n nanoclusters with n = 2–16 in the gas and solution phases: proton affinity, molecular basicity, and pKb values
|
Zobeydi, Rahman
|
|
2019
|
30 |
5 |
p. 1805-1818
|
artikel
|
| 37 |
The resonance energy of amides and their radical cations
|
Liebman, Joel F.
|
|
2019
|
30 |
5 |
p. 1631-1634
|
artikel
|
| 38 |
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
|
Kroeger, Asja A.
|
|
2019
|
30 |
5 |
p. 1665-1675
|
artikel
|
| 39 |
Using of quantum-chemical calculations to molecular crystals studying
|
Shishkina, Svitlana V.
|
|
2019
|
30 |
5 |
p. 1565-1577
|
artikel
|
| 40 |
Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling
|
Nakhaei Pour, Ali
|
|
2019
|
30 |
5 |
p. 1843-1852
|
artikel
|
| 41 |
X-ray, optical, vibrational, electrical, and DFT study of the polymorphic structure of ethylenediammonium bis iodate α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2
|
Ben Abdallah, Mohamed Amine
|
|
2019
|
30 |
5 |
p. 1911-1928
|
artikel
|
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