Structural Chemistry
A combined crystallographic, spectroscopic, antimicrobial, and computational study of novel dipicolinate copper(II) complex with 2-(2-hydroxyethyl)pyridine
A combined experimental and DFT study on the complexation of Mg2+ with beauvericin
A discussion on the electronic structure of arachno-borane B4H10
A theoretical reappraisal of the cyclol hypothesis
A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride
A theoretical study of CO adsorption on aluminum nitride nanotubes
Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between dimethylsilylene germylidene (Me2Si=Ge:) and ethene
Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: periodic DFT calculations
Aromaticity of pentafulvene’s complexes with alkaline metal atoms
Comprehensive study of the structure of aluminum trihalides from electron diffraction and computation
Computational study on energetic properties of nitro derivatives of furan substituted azoles
Conformational analysis of caprolactam, cycloheptene and caprolactone
Electron-density studies on hydrogen bonding in chromone derivatives. Part II: comparative study
Electronic properties of the halogen bonds Z3CX···Y- between halide anions and methyl halides
Factors affecting relative stabilities and proton affinities of oxazolidinone and its N,C5-formyl derivatives
First-principles study of the structure, mechanical properties, and phase stability of crystalline zirconia under high pressure
H. C. Brown Centennial (1912–2004)
Hydrogen-bonding interactions in acetonitrile oligomers using density functional theory method
Hydrolysis mechanism of anticancer Pd(II) complexes with coumarin derivatives: a theoretical investigation
Influence of the water molecules (n = 1–6) on the interaction between Li+, Na+, K+ cations and indole molecule as tryptophan amino acid residue
Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis
MP2 study on the hydrogen bonding interaction between 5-hydroxy-5-methylhydantoin and DNA bases: A, C, G, T
New organic–inorganic hybrid structure based on paradodecatungstate clusters and imidazolium cations
On molecular dynamics of the diamond D5 seeds
Structural analysis of aristolochic acids and aristolactams by correlations between calculated and experimental 13C NMR chemical shifts
Structural evidence for the arc-shaped topology of hetero[5]polynorbornanes
Structure and thermodynamic properties of nitroformic acid, nitroformyl nitrate, and ammonium nitroformate
Tacticity of poly(butyl-a-cyanoacrylate) chains in nanoparticles: NMR spectroscopy and DFT calculations
The adsorptions of silver-doped small gold clusters toward carbon monoxide molecule
The conformational spaces of dinaphthyl ketones, dinaphthyl thioketones, and dinaphthyl diazomethanes: 1-substituted naphthalenes versus 2-substituted naphthalenes
The influence of steric hindrance on conformation properties and molecular structure of 2,4,6-trinitrobenzenesulfonic acid: gas electron diffraction and quantum chemical calculations
The quantum chemical calculation of NMR two-bond spin–spin coupling constants in the N-···H–OH ? N–H···OH- switching
The saturated hydrides of C60:F5F6 PK F5F7 isomers
Theoretical study of spectroscopy, interaction, and dissociation of linear and T-shaped isomers of RgClF (Rg = He, Ne, and Ar) van der Waals complexes
Theoretical study on germylenoid H2GeFBeF
Theoretical study on the hydrogen bonding of five-membered heteroaromatics with water
Theoretical study on the mechanism of cycloaddition reaction between dichlorogermylene silylene (Cl2Ge=Si:) and acetaldehyde