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Volume 27; Issue 3
Main
Structural Chemistry
Volume 27; Issue 3
Structural Chemistry
Volume 27; Issue 3
1
Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations
Saadat, Kayvan
,
Tavakol, Hossein
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.73 MB
Your tags:
english, 2016
2
Investigation of the effect ofπ–πstacking interaction on the properties of –CONH2functional group of benzamide
Momeni, Z.
,
Ebrahimi, A.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 526 KB
Your tags:
english, 2016
3
An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor
Esrafili, Mehdi D.
,
Mohammadian-Sabet, Fariba
,
Baneshi, Mohammad Mehdi
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 838 KB
Your tags:
english, 2016
4
DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties
Pipornpong, Waranyu
,
Kaewruksa, Benjawan
,
Ruangpornvisuti, Vithaya
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 3.17 MB
Your tags:
english, 2016
5
Structural significance of modified nucleoside 5-taurinomethyl-2-thiouridine, τm5s2U, found at ‘wobble’ position in anticodon loop of human mitochondrial tRNALys
Kamble, Asmita S.
,
Sambhare, Susmit B.
,
Fandilolu, Prayagraj M.
,
Sonawane, Kailas D.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 2.18 MB
Your tags:
english, 2016
6
A comparative study of two-ring resonance-assisted hydrogen bond systems
Nowroozi, A.
,
Rahmani, S.
,
Eshraghi, A.
,
Shayan, K.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 489 KB
Your tags:
english, 2016
7
Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects
Matczak, Piotr
,
Domagała, Małgorzata
,
Domagała, Sławomir
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 514 KB
Your tags:
english, 2016
8
A computational study on [(PH2X)2]·+homodimers involving intermolecular two-center three-electron bonds
Marín-Luna, Marta
,
Alkorta, Ibon
,
Elguero, José
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.49 MB
Your tags:
english, 2016
9
MP2 study on the hydrogen-bonding interaction between 5-fluorocytosine and DNA bases: A, C, G, T
Qiu, Zai Ming
,
Xi, Hui Ping
,
Zhang, Sui Shuan
,
Li, Xu Dong
,
Hou, Da Nian
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 989 KB
Your tags:
english, 2016
10
Theoretical research on self-assembly system of molecularly imprinted polymers formed by melamine and trifluoromethacrylic acid
Y. Wang
,
J. Liu
,
S. Tang
,
Z. Dai
,
R. Jin
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.10 MB
Your tags:
english, 2016
11
Modeling of dexmedetomidine conformers and their interactions with alpha2 adrenergic receptor subtypes
Curpăn, Ramona F.
,
Halip, Liliana
,
Borota, Ana
,
Mracec, Maria
,
Mracec, Mircea
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 3.64 MB
Your tags:
english, 2016
12
Intramolecular halogen bonds in 1,2-aryldiyne molecules: a theoretical study
Zhang, Yuchen
,
Lu, Yunxiang
,
Xu, Zhijian
,
Ding, Hairong
,
Wu, Weihong
,
Liu, Honglai
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.36 MB
Your tags:
english, 2016
13
Mutual enhancing effects of the σ-hole interactions and halogen/hydrogen-bonded interactions in the iodine-ylide containing complexes
Lang, Ting
,
Zhang, Xueying
,
Meng, Lingpeng
,
Zeng, Yanli
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.44 MB
Your tags:
english, 2016
14
QSPR models for estimating retention in HPLC with thepsolute polarity parameter based on the Monte Carlo method
Veselinović, Aleksandar M.
,
Veselinović, Jovana B.
,
Nikolić, Goran M.
,
Toropova, Alla P.
,
Toropov, Andrey A.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 601 KB
Your tags:
english, 2016
15
Electrostatic and stereoelectronic interaction impacts on the structural properties and isomerization reactions of methyl isocyanide and its trihalo-analogs
Atabaki, Hooshang
,
Nori-Shargh, Davood
,
Momen-Heravi, Mohamad
,
Niazi, Ali
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1000 KB
Your tags:
english, 2016
16
Correlation between physical properties and conformational rigidity of some aromatic polyimides having pendant phenolic groups
Serbezeanu, Diana
,
Carja, Ionela-Daniela
,
Bruma, Maria
,
Ronova, Inga A.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 943 KB
Your tags:
english, 2016
17
Energetic and electronic study of indole derivatives
Lopes Jesus, A. J.
,
Redinha, J. S.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 778 KB
Your tags:
english, 2016
18
Computational identification of novel piperidine derivatives as potential HDM2 inhibitors designed by fragment-based QSAR, molecular docking and molecular dynamics simulations
Singh, Aditi
,
Goyal, Sukriti
,
Jamal, Salma
,
Subramani, Bala
,
Das, Mriganko
,
Admane, Nikita
,
Grover, Abhinav
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.09 MB
Your tags:
english, 2016
19
Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates
Kazimierczuk, Katarzyna
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 3.04 MB
Your tags:
english, 2016
20
Ab initio study of charge transfer between lithium and para-disubstituted benzenes
Sadlej-Sosnowska, Nina
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 424 KB
Your tags:
english, 2016
21
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline
Ponikvar-Svet, Maja
,
Zeiger, Diana N.
,
Liebman, Joel F.
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 459 KB
Your tags:
english, 2016
22
DFT study on the mechanism of Pd(OAc)2-catalyzed hydrothiolation of alkenes bearing heteroatoms with benzenethiol
Ji, Cai-hong
,
Zhang, Xing-hui
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.32 MB
Your tags:
english, 2016
23
Structural analysis and biomedical potential of novel salicyloyloxy estrane derivatives synthesized by microwave irradiation
Klisurić, Olivera R.
,
Szécsi, Mihály
,
Djurendić, Evgenija A.
,
Nikoletta, Szabó
,
Herman, Bianka Edina
,
Jovanović Šanta, Suzana S.
,
Dojčinović Vujašković, Sanja V.
,
Nikolić, Andrea R.
,
Pavlović, Ksenija
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.24 MB
Your tags:
english, 2016
24
Effects of substituents and charge on the RCHO⋯X–Y {X = Cl, Br, I; Y = –CF3, –CF2H, –CFH2, –CN, –CCH, –CCCN; R = –OH, –OCH3, –NH2, –O−} halogen-bonded complexes
Kaur, Damanjit
,
Kaur, Rajinder
,
Shiekh, Bilal Ahmad
Journal:
Structural Chemistry
Year:
2016
Language:
english
File:
PDF, 1.23 MB
Your tags:
english, 2016
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