| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio investigation of the lower-energy candidate structures for (H2O)10+ water cluster
|
Chen, Wen-Qi
|
|
2018
|
29 |
5 |
p. 1273-1285
|
article
|
| 2 |
A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases
|
Shiri, Farshad
|
|
2018
|
29 |
5 |
p. 1465-1474
|
article
|
| 3 |
Analysis of supramolecular interactions in alendroniate alkali metal salts: synthesis, structure, and properties of novel sodium alendronate polymorph
|
Maniukiewicz, Waldemar
|
|
2018
|
29 |
5 |
p. 1525-1531
|
article
|
| 4 |
Analysis of the aromaticity in extended systems formed from isoelectronic Al42− and C42+ aromatic clusters
|
Islas, Rafael
|
|
2018
|
29 |
5 |
p. 1383-1395
|
article
|
| 5 |
A theoretical investigation on the mechanism of cycloaddition reactions of fulvenes with tetrazine and diazacyclopentadienone derivatives
|
Haghdadi, Mina
|
|
2018
|
29 |
5 |
p. 1511-1523
|
article
|
| 6 |
A variable temperature 1H NMR and DFT study of procyanidin B2 conformational interchange
|
O’Kennedy, S. J.
|
|
2018
|
29 |
5 |
p. 1551-1564
|
article
|
| 7 |
Classical and 3D QSAR studies of larvicidal monoterpenes against Aedes aegypti: new molecular insights for the rational design of more active compounds
|
Santos, Ieda Maria dos
|
|
2018
|
29 |
5 |
p. 1287-1297
|
article
|
| 8 |
Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug
|
Vatanparast, Morteza
|
|
2018
|
29 |
5 |
p. 1427-1448
|
article
|
| 9 |
Crystal structures of mono- and binuclear neodymium diarylphosphate complexes and their catalytic activity in 1,3-diene polymerization
|
Minyaev, Mikhail E.
|
|
2018
|
29 |
5 |
p. 1475-1487
|
article
|
| 10 |
Cyclic peptide nanocapsule as ion carrier for halides: a theoretical survey
|
Najafi Chermahini, Alireza
|
|
2018
|
29 |
5 |
p. 1351-1357
|
article
|
| 11 |
DFT calculation of molecular structures of Al2Fe3 and Al2Cu3 heterobinuclear clusters
|
Mikhailov, O. V.
|
|
2018
|
29 |
5 |
p. 1543-1549
|
article
|
| 12 |
Electronic structure and energy decomposition of binuclear transition metal complexes containing β-diketiminate and imido ligands: spin state and metal’s nature effects
|
Zaiter, Abdallah
|
|
2018
|
29 |
5 |
p. 1307-1320
|
article
|
| 13 |
Evaluation of effect of functionalized gold nanoparticles with a partial negative charge on stability of DNA molecule: a study of molecular dynamics simulation
|
Izanloo, C.
|
|
2018
|
29 |
5 |
p. 1417-1425
|
article
|
| 14 |
Interaction of volatile organic compounds (VOCs) emitted from banana on stanene nanosheet—a first-principles studies
|
Nagarajan, V.
|
|
2018
|
29 |
5 |
p. 1321-1332
|
article
|
| 15 |
Methylation of DNA bases by methyl free radicals: mechanism of formation of C8-methylguanine
|
Biswas, Swarnadeep
|
|
2018
|
29 |
5 |
p. 1333-1340
|
article
|
| 16 |
Modeling protein-protein interactions through alanine-amide hydrogen bonds
|
Chopra, Geetanjali
|
|
2018
|
29 |
5 |
p. 1397-1415
|
article
|
| 17 |
Molecular design and property prediction of a series of novel cyclotetramethylene tetranitramine derivatives as high energy density compounds
|
Zhu, Simin
|
|
2018
|
29 |
5 |
p. 1457-1463
|
article
|
| 18 |
Molecular features of thymidine analogues governing the activity of human thymidine kinase
|
Jagiello, Karolina
|
|
2018
|
29 |
5 |
p. 1367-1374
|
article
|
| 19 |
Mutual interplay between pnicogen–π and tetrel bond in PF3⊥X–Pyr…SiH3CN complexes: NMR, SAPT, AIM, NBO, and MEP analysis
|
Gholipour, Alireza
|
|
2018
|
29 |
5 |
p. 1255-1263
|
article
|
| 20 |
Paradoxes and paradigms: observations on pyrohydrolysis, oxygen bomb combustion, and alkaline carbonate fusion, most frequently used decomposition methods for subsequent determination of fluorine and accompanying thermochemistry
|
Pavlović, Dona
|
|
2018
|
29 |
5 |
p. 1247-1254
|
article
|
| 21 |
Reactions of aldehyde with collagen: a DFT study
|
Ding, Yunqiao
|
|
2018
|
29 |
5 |
p. 1499-1510
|
article
|
| 22 |
Role of forcefield in density prediction for CHNO explosives
|
Ghule, Vikas D.
|
|
2018
|
29 |
5 |
p. 1375-1382
|
article
|
| 23 |
Small ternary AlnBmHl clusters: DFT analysis of structure and properties
|
Loukhovitski, Boris I.
|
|
2018
|
29 |
5 |
p. 1573-1588
|
article
|
| 24 |
Solution equilibria of aromatic dinitroso compounds: a combined NMR and DFT study
|
Rončević, Igor
|
|
2018
|
29 |
5 |
p. 1489-1497
|
article
|
| 25 |
The conformation of epinephrine in polar solvents: an NMR study
|
Korać, Jelena
|
|
2018
|
29 |
5 |
p. 1533-1541
|
article
|
| 26 |
Theoretical investigation on the gas phase decomposition of ethyl acetate by Ni+
|
Zhao, Pei-Pei
|
|
2018
|
29 |
5 |
p. 1449-1456
|
article
|
| 27 |
Theoretical study of ferulic acid dimer derivatives: bond dissociation enthalpy, spin density, and HOMO-LUMO analysis
|
Hernández-García, Luis
|
|
2018
|
29 |
5 |
p. 1265-1272
|
article
|
| 28 |
Theoretical study of mechanism and kinetics for the reaction of hydroxyl radical with 2′-deoxycytidine
|
Yao, Wei
|
|
2018
|
29 |
5 |
p. 1359-1366
|
article
|
| 29 |
Theoretical study on the substituent effect of halogen atom at different position of 7-azaindole-water derivatives: relative stability and excited-state proton-transfer mechanism
|
Yi, Jiacheng
|
|
2018
|
29 |
5 |
p. 1341-1350
|
article
|
| 30 |
Thiozonation and thiozonolysis of triatomic sulfur (S3) on the C70 fullerene: a DFT study
|
Anafcheh, Maryam
|
|
2018
|
29 |
5 |
p. 1299-1306
|
article
|
| 31 |
Two distinct structures of the sandwich complex of scytonemin with iron and their relevance to astrobiology
|
Varnali, Tereza
|
|
2018
|
29 |
5 |
p. 1565-1572
|
article
|
Journal description