| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A comparative DFT study of the effect of doping atoms of groups III, IV, and V on the electronic properties of phosphorene
|
Mahboobi, Tahereh
|
|
|
33 |
1 |
p. 131-145
|
article
|
| 2 |
A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin
|
Rahali, Seyfeddine
|
|
|
33 |
1 |
p. 195-206
|
article
|
| 3 |
Antioxidant activities of Alyssum virgatum plant and its main components
|
Koç, Emre
|
|
|
33 |
1 |
p. 267-279
|
article
|
| 4 |
A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT calculations
|
Esmaeeli, Zohreh
|
|
|
33 |
1 |
p. 147-157
|
article
|
| 5 |
A theoretical study on gas-phase reaction of methylketene with OH: mechanism, kinetics, and insights
|
Zhang, Yunju
|
|
|
33 |
1 |
p. 49-56
|
article
|
| 6 |
A unique venue of discoveries in structural chemistry and structural biology: the 75-year and 60-year jubilees of the MRC Laboratory of Molecular Biology—a personal tribute
|
Hargittai, Istvan
|
|
|
33 |
1 |
p. 281-289
|
article
|
| 7 |
Computational study of halogen-halogen interactions in polyhalide ionic liquids
|
Xu, Yanmin
|
|
|
33 |
1 |
p. 219-227
|
article
|
| 8 |
Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis
|
Venkataramanan, Natarajan Sathiyamoorthy
|
|
|
33 |
1 |
p. 179-193
|
article
|
| 9 |
Equilibrium Molecular Structure of 3,3,6-trimethyl-1,5-diazabicyclo[3.1.0]hexane: the joint analysis of the gas-phase electron diffraction data and quantum chemical simulations
|
Ageev, Georgiy G.
|
|
|
33 |
1 |
p. 113-122
|
article
|
| 10 |
Features of molecular structures of some IPR isomers of C96 fullerene
|
Khamatgalimov, Ayrat R.
|
|
|
33 |
1 |
p. 81-89
|
article
|
| 11 |
Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study
|
Farzin, Baharak
|
|
|
33 |
1 |
p. 23-33
|
article
|
| 12 |
Halogen…π interactions in the complexes of fluorenonophane with haloforms
|
Shishkina, Svitlana V.
|
|
|
33 |
1 |
p. 257-266
|
article
|
| 13 |
π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study
|
Ibrahim, Mahmoud A. A.
|
|
|
33 |
1 |
p. 9-21
|
article
|
| 14 |
Ideal polymethine state of merocyanines in the crystal
|
Shishkina, Svitlana V.
|
|
|
33 |
1 |
p. 169-178
|
article
|
| 15 |
Influence of multiple and cooperative hydrogen bonding on the acidity of polyhydroxylated piperidines: electron density topological analysis
|
Javan, Marjan Jebeli
|
|
|
33 |
1 |
p. 101-111
|
article
|
| 16 |
Interactions between favipiravir and a BNC cage towards drug delivery applications
|
Pari, Azar Asgari
|
|
|
33 |
1 |
p. 159-167
|
article
|
| 17 |
Jack D. Dunitz (1923–2021): a chemists’ crystallographer
|
Hargittai, Istvan
|
|
|
33 |
1 |
p. 291-297
|
article
|
| 18 |
Kai M. Siegbahn (1918‒2007): a pioneer in high-resolution electron spectroscopy
|
Hargittai, Magdolna
|
|
|
33 |
1 |
p. 307-310
|
article
|
| 19 |
Kozo Kuchitsu (1927‒2021): a molecular scientist
|
Hargittai, Istvan
|
|
|
33 |
1 |
p. 299-302
|
article
|
| 20 |
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth
|
Altova, Ekaterina P.
|
|
|
33 |
1 |
p. 1-3
|
article
|
| 21 |
On using DFT to construct an IR spectrum database for PFAS molecules
|
Wallace, Sonjae
|
|
|
33 |
1 |
p. 247-256
|
article
|
| 22 |
Protonated MF– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt
|
Pandey, Anoop Kumar
|
|
|
33 |
1 |
p. 91-100
|
article
|
| 23 |
Rod tetrahedral structures based on polytope 240
|
Zheligovskaya, E. A.
|
|
|
33 |
1 |
p. 237-245
|
article
|
| 24 |
Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study
|
Bhai, Surjit
|
|
|
33 |
1 |
p. 35-47
|
article
|
| 25 |
SnO2 nanocluster interaction with noble and environmental gases: a DFT study
|
Abdulsattar, Mudar Ahmed
|
|
|
33 |
1 |
p. 71-79
|
article
|
| 26 |
Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies
|
Popoola, Saheed A.
|
|
|
33 |
1 |
p. 57-69
|
article
|
| 27 |
Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene
|
Hema,
|
|
|
33 |
1 |
p. 207-218
|
article
|
| 28 |
The 2021 chemistry Nobel laureates and asymmetric organocatalysis
|
Hargittai, Istvan
|
|
|
33 |
1 |
p. 303-305
|
article
|
| 29 |
Theoretical study of the catalytic effect of TM-CmHm (TM = Cr, Mn, Sc, Ti, V, and m = 4, 5) on the activation of oxygen at the cathode and methane at the anode in the fuel cell reaction “CH4–O2”: a DFT study
|
Khalkhali, Maryam
|
|
|
33 |
1 |
p. 123-130
|
article
|
| 30 |
The second kind of forgetting
|
Senechal, Marjorie
|
|
|
33 |
1 |
p. 5-8
|
article
|
| 31 |
Valence tautomerism and recyclisation of type B mesoionic tetrazoles: a computational study
|
Oziminski, Wojciech Piotr
|
|
|
33 |
1 |
p. 229-235
|
article
|
Journal description