Volume 26; Issue 5-6

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Structural Chemistry
Volume 26; Issue 5-6

Structural Chemistry

Volume 26; Issue 5-6

1

A personal history of structural chemistry

Bartell, Lawrence

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 149 KB

english, 2015

2

Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data

Belyakov, Alexander V., Gureev, Maxim A., Garabadzhiu, Alexander V., Losev, Vitalii A., Rykov, Anatolii N.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.94 MB

english, 2015

3

Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution

Golius, Anastasiia, Gorb, Leonid, Michalkova Scott, Andrea, Hill, Frances C., Leszczynski, Jerzy

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 180 KB

english, 2015

4

Equilibrium molecular structure of benzamide from gas-phase electron diffraction and theoretical calculations

Kolesnikova, Inna N., Hargittai, István, Shishkov, Igor F.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 665 KB

english, 2015

5

Molecular structure and conformational properties ofN-cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculations

Shlykov, Sergey A., Phien, Tran D., Gao, Yan, Weber, Peter M.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

6

Synthesis and structure of stable water-soluble phosphonium alkanoate zwitterions derived from 1,3,5-triaza-7-phosphaadamantane

Antal Udvardy,Mihály Purgel,Tímea Szarvas,Ferenc Joó…

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 945 KB

english, 2015

7

Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine

Pimenov, Oleg A., Giricheva, Nina I., Blomeyer, Sebastian, Mayzlish, Vladimir E., Mitzel, Norbert W., Girichev, Georgiy V.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 954 KB

english, 2015

8

Conformations of methylbenzenesulfonate and its substituted derivatives: gas-phase electron diffraction versus vibrational spectroscopy

Giricheva, Nina I., Fedorov, Mikhail S., Girichev, Georgiy V.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.16 MB

english, 2015

9

Computational studies of π–π interactions in dimers of heterosubstituted sumanenes

Karunarathna, A. A. S., Saebo, S.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 873 KB

english, 2015

10

Substituent effect on the properties of pyridine-N-oxides

Belova, Natalya V., Giricheva, Nina I., Fedorov, Mikhail S.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 794 KB

english, 2015

11

Magdolna Hargittai’s inorganic structures

Hargittai, Istvan

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.93 MB

english, 2015

12

Transmission of electronic substituent effects along polyenic chains: a quantum chemical study based on structural variation and π-charge distribution

Campanelli, Anna Rita, Domenicano, Aldo

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 505 KB

english, 2015

13

For the M. Hargittai issue

Hoffmann, Roald

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 303 KB

english, 2015

14

Combined gas electron diffraction/mass spectrometric study of beryllium diiodide assisted by quantum chemical calculations: structure and thermodynamics of beryllium dihalides

Shlykov, Sergey A., Zhabanov, Yuriy A., Giricheva, Nina I., Girichev, Anton G., Girichev, Georgiy V.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 574 KB

english, 2015

15

Enthalpy of formation of guanidine and its amino and nitro derivatives

Dorofeeva, Olga V., Ryzhova, Oxana N., Sinditskii, Valery P.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 792 KB

english, 2015

16

Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study

Pasinszki, Tibor, Dzsotján, Dániel, Vass, Gábor, Guillemin, Jean-Claude

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

17

En route formation of ion pairs at the ionic liquid–vacuum interface

Malberg, Friedrich, Hollóczki, Oldamur, Thomas, Martin, Kirchner, Barbara

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.26 MB

english, 2015

18

Benchmark study of molecules with large-amplitude ring-twisting motion: accurate equilibrium structure of succinic anhydride from gas electron diffraction data and coupled-cluster computations

Vogt, Natalja, Altova, Ekaterina P., Ksenafontov, Denis N., Rykov, Anatolii N.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 690 KB

english, 2015

19

Combined gas-phase electron diffraction/mass spectrometry and DFT study of the molecular structure of zinc(II) etioporphyrin-II

Tverdova, Natalya V., Pogonin, Alexander E., Ischenko, Anatoly A., Rumyantseva, Valentina D., Koifman, Oscar I., Giricheva, Nina I., Girichev, Georgiy V.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 733 KB

english, 2015

20

Molecular structure and internal rotation of CH2Cl group of chloropropanone oxime: gas electron diffraction, microwave spectroscopy, and quantum chemical calculation studies

N. Kuze, T. Watado, Y. Takahashi, T. Sakaizumi, O. Ohashi, M. Kiuchi, K. Iijima

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.79 MB

english, 2015

21

Exploring the role of the phage-specific insert of bacteriophage Φ11 dUTPase

K. Nyíri, V. Papp-kádár, J. E. Szabó, V. Németh, B. G. Vértessy

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.82 MB

english, 2015

22

Edge modification of PAHs: the effect of embedded heterocycles on the aromaticity pattern

Szűcs, Rózsa, Bouit, Pierre-Antoine, Hissler, Muriel, Nyulászi, László

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

23

Why do N-heterocyclic carbenes and silylenes activate white phosphorus differently?

Szilvási, Tibor, Veszprémi, Tamás

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 621 KB

english, 2015

24

Effect of vibronic interactions on molecular structures determined by gas electron diffraction

Ischenko, Anatoly A.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.90 MB

english, 2015

25

Which halogen is the strongest oxidant? A study with systematics and surprises

Ponikvar-Svet, Maja, Zeiger, Diana N., Liebman, Joel F.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 621 KB

english, 2015

26

Structural characterization of dinuclear gold(I) diphosphine complexes with anion-triggered luminescence

Baranyai, Péter, Marsi, Gábor, Hamza, Andrea, Jobbágy, Csaba, Deák, Andrea

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.12 MB

english, 2015

27

Selenium- and tellurium-bridged heteromerous overcrowded bistricyclic aromatic enes with central six-member and seven-member rings

Levy, Amalia, Cohen, Shmuel, Pogodin, Sergey, Agranat, Israel

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.45 MB

english, 2015

28

Ni(II) complex with sarcosine derived from in situ generated ligand: structural, spectroscopic, and DFT studies

H. Fałtynowicz, M. Daszkiewicz, R. Wysokiński, A. Adach, M. Cieślak-golonka

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.56 MB

english, 2015

29

Structure, bonding, relativistic effects, and dispersion in the group 12 dihalide (MX2)3clusters, with lessons from the extended solids

K. J. Donald, J. Stewart, M. Guarino

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.71 MB

english, 2015

30

IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data

L. S. Khaikin, I. V. Kochikov, O. E. Grikina, D. S. Tikhonov, E. G. Baskir

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.49 MB

english, 2015

31

Gas-phase electron diffraction from laser-aligned molecules

Yang, Jie, Centurion, Martin

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 988 KB

english, 2015

32

New features in the MOGADOC database

Vogt, Jürgen, Vogt, Natalja, Rudert, Rainer, Popov, Evgeny, Schlagenhauf, Sabine, Deutzmann, Karola, Kramer, Rüdiger

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 535 KB

english, 2015

33

Application of quantum chemistry for the interpretation of vibrational spectra

Billes, Ferenc, Ziegler, Ildikó, Mikosch, Hans

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.45 MB

english, 2015

34

Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution

Golius, Anastasiia, Gorb, Leonid, Michalkova Scott, Andrea, Hill, Frances C., Felt, Deborah, Larson, Steven, Ballard, John, Leszczynski, Jerzy

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 422 KB

english, 2015

35

Theoretical investigation of NpC, NpC2and NpC4molecules

Pogány, Peter, Kovács, Attila

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 912 KB

english, 2015

36

Typical surface segments of diamond-core carbon nanoparticles

Novakovskaya, Yulia V., Vorontsov, Alexander V.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 3.29 MB

english, 2015

37

Design of a structural database for homoleptic transition metal complexes

Fernández-Valparís, Javier, Alvarez, Santiago

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 976 KB

english, 2015

38

Interplay of thermochemistry andStructural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the discipline

Ponikvar-Svet, Maja, Zeiger, Diana N., Liebman, Joel F.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 458 KB

english, 2015

39

Structural characterization of a complex derived from lead(II) perchlorate and acridono-18-crown-6 ether

Németh, Tamás, Golcs, Ádám, Leveles, Ibolya, Tóth, Tünde, Vértessy, Beáta G., Huszthy, Péter

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 820 KB

english, 2015

40

‘Lanthanide contraction’ in [Ln(BTP)3](CF3SO3)3complexes

Kovács, Attila, Apostolidis, Christos, Walter, Olaf, Lindqvist-Reis, Patric

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 831 KB

english, 2015

41

Synthesis and structure of tritylium salts

Hinz, Alexander, Labbow, René, Reiß, Fabian, Schulz, Axel, Sievert, Katharina, Villinger, Alexander

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

42

Unified picture for the conformation and stabilization of theO-glycosidic linkage in glycopeptide model structures

Mezei, Pál D., Csonka, Gábor I.

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 973 KB

english, 2015

43

How membrane proteins work giving autonomous traverse pathways?

Kardos, Julianna, Héja, László

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 601 KB

english, 2015

44

Encapsulation of monomers, homodimers and heterodimers of amides and carboxylic acids in three non-covalent assemblies

Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Rebek, Julius

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 4.34 MB

english, 2015

45

Opposite effect of Ca2+/Mg2+ions on the aggregation of native and precursor-derived Aβ42

Bogár, Ferenc, Simon, Dóra, Bozsó, Zsolt, Janáky, Tamás, Veszelka, Szilvia, Tóth, Andrea E., Deli, Mária A., Borics, Attila, Násztor, Zoltán, Gyebrovszki, Andrea, Penke, Botond, Fülöp, Lívia

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.99 MB

english, 2015

46

Regioselectivity of the interaction of temozolomide with borane and boron trifluoride

Kasende, Okuma Emile, Muya, Jules Tshishimbi, Scheiner, Steve

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 961 KB

english, 2015

47

Symmetry-controlled rearrangements in Piedfort Units (PU) of 2,4,6-triaryloxy-1,3,5-triazines

Bombicz, Petra, Báthori, Nikoletta B., Kálmán, Alajos

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.31 MB

english, 2015

48

Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex

Lábas, Anikó, Krámos, Balázs, Bakó, Imre, Oláh, Julianna

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.14 MB

english, 2015

49

The kernel energy method (KEM) delivers fast and accurate QTAIM electrostatic charge for atoms in large molecules

Huang, Lulu, Matta, Cherif, Massa, Lou

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

50

Introduction: Magdolna Hargittai—Scientist

Kovács, Attila, Nyulászi, László

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 289 KB

english, 2015

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