Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
结构化学是一个国际论坛，发表同行评审的原创研究论文，涵盖物质的凝聚态和气态，涉及许多技术，以确定结构和能量，他们的结果，以及从这些研究得出的结论。该杂志克服了目前文献中结构测定、能量学和应用领域之间的不自然分离，并建立了通往其他化学学科的桥梁。第一个全面的报道包括广泛的讨论结果，观察各种性质之间的关系，以及描述和应用结构和能量信息在所有领域的化学。我们欢迎最广泛的帐户的研究结构化学包括讨论方法和结构，实验，理论，计算，及其组合。我们鼓励对收集到的结构信息进行讨论，以了解它们的化学和生物学意义。
QSAR as a random event: criteria of predictive potential for a chance model
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01361-6
A look at bonds and bonding
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01364-3
Forty years of progress in the study of the hydrogen bond
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01357-2
Structure and bonding of new boron and carbon superpolyhedra
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-1279-5
Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA–topoisomerase I poisons
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1257-3
Synthesis, crystal structure, spectroscopic investigations, and computational studies of Ni(II) and Pd(II) complexes with asymmetric tetradentate NOON Schiff base ligand
来源期刊：Structural ChemistryDOI：10.1007/S11224-019-01350-9
A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1264-4
Application of multilayered strategy for variable selection in QSAR modeling of PET and SPECT imaging agents as diagnostic agents for Alzheimer’s disease
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01376-z
Oxidation of 2-mercaptopyridine N-oxide upon iodine agent: structural and FT-IR studies on charge-assisted hydrogen bonds CAHB(+) and I…I halogen interactions in 2,2′-dithiobis(pyridine N-oxide) ionic cocrystal
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-1290-x
Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01294-0
Phase transition in non-centrosymmetric 2-methyl-5-nitroanilinium dihydrogen phosphate: structural, spectroscopic and optical studies
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01480-0
Evaluation method of steric shielding effect around nitroxide radical reaction center based on molecular volume within a virtual ball
来源期刊：Structural ChemistryDOI：10.1007/S11224-019-01335-8
Water-induced isomerism of salicylaldehyde and 2-acetylpyridine mono- and bis-(thiocarbohydrazones) improves the antioxidant activity: spectroscopic and DFT study
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01371-4
Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01305-0
Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01372-3
Quantum-chemical calculation of molecular structures of Al2Mn3 and Al2Zn3 clusters by using DFT method
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-1283-9
Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01292-2
Theoretical insight to the complexation of some transition metals with cryptand
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1268-0
Theoretical study on the [4+2] cycloaddition of 1,3-dimethylindole with 2,6-dimethylquinone
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1259-1
A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01355-4
Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01320-1
The molecular structure of 4-piperidinemethanol in gas, solutions, and solid state: spectral and theoretical investigations
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01296-y
X-ray, optical, vibrational, electrical, and DFT study of the polymorphic structure of ethylenediammonium bis iodate α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01317-w
The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01477-9
Coordination and ligands’ effects in trinuclear [Pd3(COT)2(L)]2+ (L = H2O, CO, N2, HCN, HNC, NH3, PH3, PCl3, PF3, CS, CH2) sandwich complexes of cyclooctatetraene: theoretical investigation
来源期刊：Structural ChemistryDOI：10.1007/S11224-019-01351-8
Molecular docking and receptor-based QASR studies on pyrimidine derivatives as potential phosphodiesterase 10A inhibitors
来源期刊：Structural ChemistryDOI：10.1007/S11224-019-01353-6
Ab initio study of aerogen-bonds between some heterocyclic compounds of benzene with the noble gas elements (Ne, Ar, and Kr)
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01416-8
Theoretical study of PhCH2O4CH2Ph: intermediate in the PhCH2O2 self-reaction
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01383-0
Structural chemistry at Lomonosov Moscow State University: a special issue
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1270-6
Sydney Brenner (1927–2019)—One of the greats of our science on new frontiers
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01346-5
Structure and thermal behavior of two bimetallic carboxylates: Cs[M(CCl3COO)3(H2O)3], M\u2009=\u2009Co, Ni
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1258-2
Heterospin magnetically active bimetallic Fe and Co complexes of aldiminato-functionalized catechol: a DFT study
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01463-1
In quest of reversibility of Friedel-Crafts acyl rearrangements in the pyrene series
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01460-4
Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01449-z
Cytotoxicity of doxorubicin conjugated with C60 fullerene. Structural and in vitro studies
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01428-4
Exploration of H2S capture by alkanolamines
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01373-2
Competitive hydrogen-bonding and halogen-bonding interactions in the dimerization of hypobromous acid (HOBr) molecules
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-1287-5
Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01401-1
Structural correlation and computational quantum chemical explorations of two 1,2,3-triazolyl-methoxypyridine derivatives as CYP51 antifungal inhibitors
来源期刊：Structural ChemistryDOI：10.1007/S11224-019-01329-6
Unprecedented reaction course of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 3-M excess of ethylene oxide
来源期刊：Structural ChemistryDOI：10.1007/s11224-018-1247-5
A new look at the essence of the formation of trigonal planar coordination of the central N and O atoms
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01423-9
Theoretical study of the thermodynamic parameters of (CaO)n nanoclusters with n = 2–16 in the gas and solution phases: proton affinity, molecular basicity, and pKb values
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01318-9
Interplay of thermochemistry and Structural Chemistry, the journal (volume 29, 2018, issues 3–4) and the discipline
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01359-0
Probing non-covalent interactions of phosphine and arsine derivatives: an energy decomposition analysis using localized molecular orbitals
来源期刊：Structural ChemistryDOI：10.1007/S11224-019-01328-7
Computational study of [(phenanthroline)2FeII/III–(terephthalate)–CoIII/II(phenanthroline)2]3+ binuclear complex
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01442-6
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01352-7
Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01332-x
Formation of stable ionized complexes between coinage metal containing superhalogens and moderately reactive molecules: a DFT approach
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-1278-6
Vibrational spectra and theoretical calculations of a natural pentacyclic triterpene alcool isolated from Mucuna pruriens
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01431-9
On the buckling behavior of functionalized single- and double-walled carbon nanotubes with azobenzene in the aqueous environment: a molecular dynamics study
来源期刊：Structural ChemistryDOI：10.1007/s11224-019-01418-6
