| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A 13C chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations
|
Alkorta, Ibon
|
|
|
32 |
3 |
p. 925-937
|
artikel
|
| 2 |
Adsorption of HOOO. radical on pristine and doped graphene—a first-principles study
|
Laskar, Baharul Islam
|
|
|
32 |
3 |
p. 1171-1179
|
artikel
|
| 3 |
A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level
|
Abedini, Nastaran
|
|
|
32 |
3 |
p. 1105-1112
|
artikel
|
| 4 |
A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol
|
Hemati, Niloofar
|
|
|
32 |
3 |
p. 1053-1060
|
artikel
|
| 5 |
BODIPY dimers: structure, interaction, and absorption spectrum
|
Rybczynski, Patryk
|
|
|
32 |
3 |
p. 953-965
|
artikel
|
| 6 |
Computational investigation of 4,5-diphenyl-1H-pyrrole-3-carboxylic acid derivatives as B-cell lymphoma-extra large (Bcl-xL) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations
|
Zhang, Heng
|
|
|
32 |
3 |
p. 1005-1018
|
artikel
|
| 7 |
Correction to: Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
|
Majewski, Arkadiusz
|
|
|
32 |
3 |
p. 1093
|
artikel
|
| 8 |
Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey
|
Manna, Mriganka Sekhar
|
|
|
32 |
3 |
p. 1095-1104
|
artikel
|
| 9 |
Design of novel optically active oligomers consist of units similar to BODIPY molecules
|
Hadavi, Seyed Erfan
|
|
|
32 |
3 |
p. 1219-1230
|
artikel
|
| 10 |
Design of novel SHP2 inhibitors using Topomer CoMFA, HQSAR analysis, and molecular docking
|
Tong, Jian-Bo
|
|
|
32 |
3 |
p. 1061-1076
|
artikel
|
| 11 |
Detonation performance of nitroaromatic decorated carbon nanotubes
|
Sarvarian, Susan
|
|
|
32 |
3 |
p. 1205-1217
|
artikel
|
| 12 |
Energetic and geometric characteristics of the substituents. Part 1. The case of NO2 and NH2 groups in their mono-substituted derivatives of simple benzenoid hydrocarbons
|
Wieczorkiewicz, Paweł A.
|
|
|
32 |
3 |
p. 915-923
|
artikel
|
| 13 |
Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers
|
Adeniyi, Adebayo A.
|
|
|
32 |
3 |
p. 1299-1310
|
artikel
|
| 14 |
Exploring the electron-hole transport nature and optoelectronic properties of 4-nitro-4′-amino-azobenzene-based dyes
|
Irfan, Ahmad
|
|
|
32 |
3 |
p. 1113-1121
|
artikel
|
| 15 |
Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1
|
Verma, Sant Kumar
|
|
|
32 |
3 |
p. 1289-1298
|
artikel
|
| 16 |
Homology modelling and virtual screening to explore potent inhibitors for MAP2K3 protein
|
Bhargavi, Manan
|
|
|
32 |
3 |
p. 1039-1051
|
artikel
|
| 17 |
Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches
|
Mustafa, Siti Fatimah Zaharah
|
|
|
32 |
3 |
p. 1151-1161
|
artikel
|
| 18 |
Hydrogen-bonded cluster of nitroxyl: many-body analysis and spectroscopic characterization
|
Kharat, Bhagwat
|
|
|
32 |
3 |
p. 1163-1170
|
artikel
|
| 19 |
Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study
|
Makiabadi, Batoul
|
|
|
32 |
3 |
p. 1019-1037
|
artikel
|
| 20 |
Machine learning lattice constants of zircon-group minerals MXO4
|
Zhang, Yun
|
|
|
32 |
3 |
p. 1311-1326
|
artikel
|
| 21 |
Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages
|
Sheikhi, Masoome
|
|
|
32 |
3 |
p. 1181-1196
|
artikel
|
| 22 |
Molecular stabilities, conformational analyses and molecular docking studies of benzimidazole derivatives bearing 1,2,4-triazole as EGFR inhibitors
|
Karayel, Arzu
|
|
|
32 |
3 |
p. 1247-1259
|
artikel
|
| 23 |
Paradigms and paradoxes: the ionization potential of atomic astatine (Z =85), polonium (Z = 84), and some other elements—what does this value tell us about the energetics of atomic and diatomic halogens
|
Ponikvar-Svet, Maja
|
|
|
32 |
3 |
p. 973-976
|
artikel
|
| 24 |
Protonation sites and hydrogen bonding in mono-hydrobromide salts of two N,4-diheteroaryl 2-aminothiazoles
|
Böck, Denise
|
|
|
32 |
3 |
p. 989-996
|
artikel
|
| 25 |
QSAR analysis of the acetylcholinesterase inhibitory activity of some tertiary amine derivatives of cinnamic acid
|
Nekoeinia, Mohsen
|
|
|
32 |
3 |
p. 1123-1132
|
artikel
|
| 26 |
Regioselective synthesis and DFT computational studies of novel β-hydroxy-1,4-disubstituted-1,2,3-triazole-based benzodiazepinediones using click cycloaddition reaction
|
Paghandeh, Hossein
|
|
|
32 |
3 |
p. 1279-1287
|
artikel
|
| 27 |
Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies
|
Singh, Amrit
|
|
|
32 |
3 |
p. 1269-1278
|
artikel
|
| 28 |
Sir Robert Robinson—Minor Prophet, a most senior referee, a story of darkness and light
|
Agranat, Israel
|
|
|
32 |
3 |
p. 1347-1351
|
artikel
|
| 29 |
Structure and intermolecular interactions of the fully negative solvatochromic merocyanine in the crystal phase
|
Shishkina, Svitlana V.
|
|
|
32 |
3 |
p. 1341-1345
|
artikel
|
| 30 |
Structure- and ligand- based studies to gain insight into the pharmacological implications of histamine H3 receptor
|
Borota, Ana
|
|
|
32 |
3 |
p. 1141-1149
|
artikel
|
| 31 |
Study of excited state relaxation by time-resolved spectroscopy in conjugated substituted polyene bis-oxazoles
|
Maiko, K.
|
|
|
32 |
3 |
p. 977-987
|
artikel
|
| 32 |
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives
|
Mrđan, Gorana S.
|
|
|
32 |
3 |
p. 1231-1245
|
artikel
|
| 33 |
TDDFT investigation on electronically excited-state hydrogen-bonding properties and ESIPT mechanism for the 2-(1H-imidazol-2-yl)-phenol compound
|
Yang, Guang
|
|
|
32 |
3 |
p. 997-1003
|
artikel
|
| 34 |
Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules
|
Sabet-Sarvestani, Hossein
|
|
|
32 |
3 |
p. 1327-1340
|
artikel
|
| 35 |
The self-organizing vector of atom-pairs proportions: use to develop models for melting points
|
Toropova, Alla P.
|
|
|
32 |
3 |
p. 967-971
|
artikel
|
| 36 |
The unique structure of [(C4H9)4N]3[Pb(NO3)5]—one step forward in understanding transport properties in tetra-n-butylammonium-based solid electrolytes
|
Asanbaeva, Nargiz B.
|
|
|
32 |
3 |
p. 1261-1267
|
artikel
|
| 37 |
Tuning the electronic and optical properties of silicon-germanium nanosheet through doping with boron and phosphorus: a first principle study
|
Das, Amarjyoti
|
|
|
32 |
3 |
p. 1133-1140
|
artikel
|
| 38 |
Tyrosine amino acid as a sustainable material for chemical functionalization of single-wall BC2N nanotubes: quantum chemical study
|
Chen, Ke
|
|
|
32 |
3 |
p. 1197-1203
|
artikel
|
| 39 |
Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
|
Majewski, Arkadiusz
|
|
|
32 |
3 |
p. 1077-1091
|
artikel
|
| 40 |
Vaporization enthalpies and vapor pressures of the major components of opopanax oil, α-santalene, cisα-bisabolene, cis α-bergamotene
|
Barton, Dustin
|
|
|
32 |
3 |
p. 939-952
|
artikel
|
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