| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine
|
Serdaroğlu, Goncagül
|
|
2016
|
28 |
4 |
p. 957-964
|
artikel
|
| 2 |
A comprehensive theoretical study of mutual interactions between the intramolecular hydrogen bond and π-electron delocalization of RAHB units with the benzene rings in salicylaldehyde and ortho-aminobenzaldehyde with their thio and seleno analogues
|
Rad, Omid Rezvani
|
|
2017
|
28 |
4 |
p. 1141-1149
|
artikel
|
| 3 |
A computational investigation into the redox chemistry of Mo- and W-tris(diselenolene) complexes
|
Bushnell, Eric A. C.
|
|
2017
|
28 |
4 |
p. 1173-1180
|
artikel
|
| 4 |
Adsorption modes of 1,3-thiazol-2-amine on the TiO2 (001) and (101) anatase surfaces
|
Farrokhpour, Hossein
|
|
2017
|
28 |
4 |
p. 1151-1162
|
artikel
|
| 5 |
A 3D structural model of RsXXVIA, an ω-conotoxin
|
Román-González, Sergio A.
|
|
2016
|
28 |
4 |
p. 901-909
|
artikel
|
| 6 |
Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives
|
Szatylowicz, Halina
|
|
2017
|
28 |
4 |
p. 1125-1132
|
artikel
|
| 7 |
Comparable study of the structure of 1,2-bis(2-acetamidoethyl) diaziridine and 3,3-diethyldiaziridine with structures of related compounds by X-ray diffraction analysis and quantum chemical calculations
|
Kuznetsov, Vladimir V.
|
|
2017
|
28 |
4 |
p. 1211-1221
|
artikel
|
| 8 |
Computational analysis of polyazoles and their N-oxides
|
Politzer, Peter
|
|
2017
|
28 |
4 |
p. 1045-1063
|
artikel
|
| 9 |
Coordination chemistry and bonding analysis of tetranuclear transition metal pyrene sandwich complexes
|
Fadli, Soumia
|
|
2016
|
28 |
4 |
p. 985-997
|
artikel
|
| 10 |
Enthalpies of formation of four isoxazole derivatives in the solid and gas phases: application to the study of chemical equilibria
|
Perdomo, Gastón
|
|
2017
|
28 |
4 |
p. 1111-1123
|
artikel
|
| 11 |
E. Thomas Strom and Vera V. Mainz, Eds., The Foundations of Physical Organic Chemistry: Fifty Years of the James Flack Norris Award
|
Hargittai, Istvan
|
|
2017
|
28 |
4 |
p. 1275-1276
|
artikel
|
| 12 |
Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
|
Jagiello, Karolina
|
|
2017
|
28 |
4 |
p. 1017-1032
|
artikel
|
| 13 |
How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis
|
Musso, Federico
|
|
2016
|
28 |
4 |
p. 1009-1015
|
artikel
|
| 14 |
Hydroxyl and hydroperoxyl radicals scavenging by isoliquiritigenin and liquiritigenin: a quantum chemical study
|
Wang, Aihua
|
|
2017
|
28 |
4 |
p. 1181-1186
|
artikel
|
| 15 |
Insights from domain-averaged Fermi hole (DAFH) analysis and multicenter bond indices into the nature of Be(0) bonding
|
Ponec, Robert
|
|
2017
|
28 |
4 |
p. 1033-1043
|
artikel
|
| 16 |
Interplay between non-covalent pnicogen bonds and halogen bonds interactions in ArH2N---PH2FO---BrF nanostructured complexes: a substituent effects investigation
|
Khalili, Behzad
|
|
2017
|
28 |
4 |
p. 1065-1079
|
artikel
|
| 17 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 27, 2016, issues 3–4) and the discipline
|
Ponikvar-Svet, Maja
|
|
2017
|
28 |
4 |
p. 1265-1273
|
artikel
|
| 18 |
Intramolecular single H bonding vs bifurcation in tuning the conformation of 2,2′-dihydroxybenzophenone and its derivatives: a DFT insight
|
Tzeli, Demeter
|
|
2016
|
28 |
4 |
p. 925-943
|
artikel
|
| 19 |
Magnetic coupling and relaxation in Fe[N(SiPh2Me)2]2 molecular magnet
|
Kuzmann, E.
|
|
2016
|
28 |
4 |
p. 975-983
|
artikel
|
| 20 |
Micro-solvation of a bisphosphonate group: an ab initio and effective fragment potential analysis
|
Ashouri, Mitra
|
|
2017
|
28 |
4 |
p. 1201-1210
|
artikel
|
| 21 |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications
|
Oliveira, Eliezer Fernando
|
|
2017
|
28 |
4 |
p. 1133-1140
|
artikel
|
| 22 |
Molecular insights on analogs of imidazo[1,2-a]pyridine, azaindole, and pyridylurea towards ParE using pharmacophore modeling, molecular docking, and dynamic simulation
|
Azam, Mohammed Afzal
|
|
2017
|
28 |
4 |
p. 1187-1200
|
artikel
|
| 23 |
Monosubstituted Phenylboronic Acids, R–B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational Investigation
|
Rao, Niny Z.
|
|
2016
|
28 |
4 |
p. 945-955
|
artikel
|
| 24 |
Non-covalent interactions of N-phenyl-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide derivatives—a case of intramolecular N-oxide hydrogen bonds
|
Łukomska-Rogala, Marlena
|
|
2017
|
28 |
4 |
p. 1229-1241
|
artikel
|
| 25 |
Quantum-chemical investigation on 5-fluorouracil anticancer drug
|
Mohamed, Hala Sh.
|
|
2017
|
28 |
4 |
p. 1093-1109
|
artikel
|
| 26 |
Quantum-chemical modeling of exchange coupling in the magnetic sublattice of bifunctional compounds containing heterometallic complexes of 3d and 4d metals with oxalate and dithiooxamide ligands
|
Aldoshin, Sergey M.
|
|
2016
|
28 |
4 |
p. 965-974
|
artikel
|
| 27 |
Significant π-stacking effect between 2,4,6-triphenyl-1-phosphabenzenes
|
Varga, Zoltán
|
|
2017
|
28 |
4 |
p. 1243-1253
|
artikel
|
| 28 |
Static and Dynamic Study of Disaccharides Trehalose, Maltose and Sucrose
|
Pamies, Silvana C.
|
|
2016
|
28 |
4 |
p. 911-924
|
artikel
|
| 29 |
Structural and photoluminescent properties of six chiral coordination compounds based on N-acetyl-L-tyrosine
|
Ma, Ning
|
|
2017
|
28 |
4 |
p. 1081-1092
|
artikel
|
| 30 |
Structural stability of diclofenac vs. inhibition activity from ab initio molecular dynamics simulations. Comparative study with ibuprofen and ketoprofen
|
Kozlowska, Mariana
|
|
2016
|
28 |
4 |
p. 999-1008
|
artikel
|
| 31 |
Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives
|
Zborowski, Krzysztof K.
|
|
2017
|
28 |
4 |
p. 1223-1227
|
artikel
|
| 32 |
Triel bonds-complexes of boron and aluminum trihalides and trihydrides with benzene
|
Grabowski, Sławomir J.
|
|
2017
|
28 |
4 |
p. 1163-1171
|
artikel
|
| 33 |
Tuning aerogen bonds via anion-π or lone pair-π interaction: a comparative ab initio study
|
Esrafili, Mehdi D.
|
|
2017
|
28 |
4 |
p. 1255-1264
|
artikel
|
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