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                             33 results found
no title author magazine year volume issue page(s) type
1 A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules Ravi, P.
 2011
 23 2 p. 487-498
 article
2 Aromaticity in heterocycles: new HOMA index parametrization Frizzo, Clarissa P.
 2011
 23 2 p. 375-380
 article
3 Axial chirality of N,N′-disubstituted 3,4-ethylenedioxythiophene-2,5-dicarboxamides Stolić, Ivana
 2011
 23 2 p. 425-432
 article
4 Benzenedicarboxylate-modulated zinc(II)-3,5-bis(3-pyridyl)-1H-1,2,4-triazole frameworks: syntheses, structures and luminescent properties Li, Bing
 2011
 23 2 p. 417-423
 article
5 Calculation of the HOMA model parameters for the carbon–boron bond Zborowski, Krzysztof K.
 2011
 23 2 p. 595-600
 article
6 Complex hydrogen bonding patterns in bis(2-aminopyrimidinium) selenate monohydrate. Interrelation among graph-set descriptors Daszkiewicz, Marek
 2011
 23 2 p. 307-313
 article
7 Computational DFT studies on a series of toluene derivatives as potential high energy density compounds Li, Xiao-Hong
 2011
 23 2 p. 515-524
 article
8 Computational study on the reaction mechanism of the gas-phase atom-negative ion of S + NO2−: comparative study of mechanism with S + O3 reaction as isoelectronic and isostructure systems Goodarzi, Moein
 2011
 23 2 p. 381-392
 article
9 Crystal structures and photoreactivity of trans- and cis-valerophenone diperoxides Takahashi, Hiroki
 2011
 23 2 p. 441-449
 article
10 Density functional theory study on (F2AlN3)n (n = 1–4) clusters Xia, Qi-Ying
 2011
 23 2 p. 545-550
 article
11 Diffusion coefficient prediction of acids in water at infinite dilution by QSPR method Khajeh, Aboozar
 2011
 23 2 p. 399-406
 article
12 Docking, molecular dynamics simulation studies, and structure-based QSAR model on cytochrome P450 2A6 inhibitors Gharaghani, Sajjad
 2011
 23 2 p. 341-350
 article
13 Environment-induced stabilization of hydrogen-bonded dimers in crystal of lysine (5-methyl-1H-[1,2,4]triazol-3ylsulfanyl)-acetate Zubatyuk, Roman I.
 2011
 23 2 p. 581-586
 article
14 Excited state substituent constants: to Hammett or not? Sadlej-Sosnowska, Nina
 2011
 23 2 p. 359-365
 article
15 Four-membered ring cyclic ketene –O,O–, –O,S–, –O,N–, –S,S–, –S,N–, and –N,N–acetals and their corresponding cations: a computational study Beard, Debbie J.
 2011
 23 2 p. 351-357
 article
16 FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers Yurdakul, Şenay
 2011
 23 2 p. 433-440
 article
17 Half-sandwich ruthenium(II) complexes with N- and N,(N,O)-donor ligands: molecular, electronic structures, and computational study Małecki, J. G.
 2011
 23 2 p. 461-472
 article
18 Interpreting the electronic structure of the hydrogen-bridge bond in B2H6 through a hypothetical reaction Liao, Rongbao
 2011
 23 2 p. 525-527
 article
19 Mechanistic and kinetic study on the ozonolysis of ethyl vinyl ether and propyl vinyl ether Han, Dandan
 2011
 23 2 p. 499-514
 article
20 Morpholine adducts of Co, Ni, and Mn benzoylacetonates: isostructurality and C–H···O hydrogen bonding Cvrtila, Ivica
 2011
 23 2 p. 587-594
 article
21 Natural triterpenoids as renewable nanos Bag, Braja Gopal
 2011
 23 2 p. 393-398
 article
22 On the protonated state of amidinium-like diaromatic derivatives: X-ray and UV studies Nagle, Padraic S.
 2011
 23 2 p. 315-323
 article
23 Paradigms and paradoxes: what are the 54 electron affinities of O2? Chen, Edward S.
 2011
 23 2 p. 407-410
 article
24 Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor Monajjemi, Majid
 2011
 23 2 p. 551-580
 article
25 Quasicrystal discovery—from NBS/NIST to Stockholm Hargittai, Balazs
 2012
 23 2 p. 301-306
 article
26 Simultaneous interactions of pyridine with substituted benzene ring and H–F in X-ben⊥pyr···H–F complexes: a cooperative study Gholipour, Ali Reza
 2011
 23 2 p. 367-373
 article
27 SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance Toropov, Andrey A.
 2011
 23 2 p. 529-544
 article
28 Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring Liu, Hui
 2011
 23 2 p. 479-486
 article
29 Theoretical study of hydrogen and dihydrogen bond interaction of B6H10 with the HF molecule Zabardasti, Abedien
 2011
 23 2 p. 473-477
 article
30 Thermal properties of potassium bis(oxalato)diaquochromates(III) in solid state. Trans–cis isomerization of the [Cr(C2O4)2(OH2)2]− complex ion in aqueous solutions Jacewicz, Dagmara
 2011
 23 2 p. 333-340
 article
31 The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study Li, Qingzhong
 2011
 23 2 p. 411-416
 article
32 The structure and thermal behaviour of sodium and potassium multinuclear compounds with hexamethylenetetramine Czubacka, Ewelina
 2011
 23 2 p. 451-459
 article
33 X-ray analysis at 150 K, synthesis and theoretical calculations of 1-naphthaleneacrylic acid Tyl, Aleksandra
 2011
 23 2 p. 325-332
 article
                             33 results found
 
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