THEORETICAL CHEMISTRY ACCOUNTS

Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP

A computational study of the ozonolysis of sabinene

Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines

Unravelling the mechanism and the origin of the selectivity of the [3\u2009+\u20092] cycloaddition reaction between electrophilic nitrone and nucleophilic alkene

Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu2+ ion: a DFT study

Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite

Differential many-body effects for initial and core ionic states: impact on XPS spectra

Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation

Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure

Theoretical and experimental revision of the water bending excitation in the OH/OD\u2009+\u2009GeH4 reactions

Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation

Equidensity orbitals in resultant-information description of electronic states

Thermal rate coefficients and kinetic isotope effects of the reaction HO\u2009+\u2009H2O\u2009→\u2009H2O\u2009+\u2009OH

Formation of OH radicals from the simplest Criegee intermediate CH2OO and water

Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives

Structures, binding energies and temperature effects in $$ \\left[ {{\\text{Mg}}\\left( {{\\text{NH}}_{3} } \\right)_{n = 1 - 10} } \\right]^{2 + } $$MgNH3n=1-102+ clusters

Size effects in charge migration in alkyne chains

Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations

Comparative studies on the effect of CB[8] on the charge transfer interaction

Bonding and electronic structures in dinuclear (X)[(Ind)M2L2] complexes (M\u2009=\u2009Ni, Pd, L\u2009=\u2009CO, PEt3, X\u2009=\u2009Cl, Allyl, Ind\u2009=\u2009indenyl, Cp\u2009=\u2009cyclopentadienyl): analogy between four-electron donor ligands

The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study

Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments

Theoretical assessment of donor–acceptor complexes [X(PPh3)2\u2009→\u2009AlH2]+ (X\u2009=\u2009C–Pb): structures and bonding

DFT performance in the IQA energy partition of small water clusters

Performance of the NOF-MP2 method in hydrogen abstraction reactions

Theoretical investigations on mechanisms and kinetics of OH\u2009+\u2009(CH3)2NNH2 reaction in the atmosphere

Theoretical investigations of structural, thermal properties and stability of the group 12 metal M(XH) isomers in atmosphere: M\u2009=\u2009(Zn, Cd, Hg) and XH\u2009=\u2009(OH, SH)

Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study

Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy

QCT study of the vibrational and translational role in the H\u2009+\u2009C2H6(ν1, ν2, ν5, ν7, ν9 and ν10) reactions

A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical

Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes

Ligand stabilized transient “MNC” and its influence on MNC\u2009→\u2009MCN isomerization process: a computational study (M\u2009=\u2009Cu, Ag, and Au)

Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide

A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes

Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations

Ab initio investigation of cationic water cluster (H2O)13+ via particle swarm optimization algorithm

Computational investigation on the reaction of dimethyl ether with nitric dioxide. II. Detailed chemical kinetic modeling

Effect of the alkyl substituent in NONOates derivatives on the reaction mechanism of NO liberation

Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′

Molecular structure, QTAIM and bonding character of cation–π interactions of mono- and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) with drug of acetaminophen

On the effect of charge and spin in He(q)@XnZ12−nH12( n−2) molecules, with X\u2009=\u2009{C, Si}, Z\u2009=\u2009{B, Al} and q\u2009=\u2009{0, +\u20091, +\u20092}, n\u2009=\u2009{0, 1}

Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes

Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids

Molecular mechanics of caffeic acid in food profilin allergens

Microsolvation of lithium–phosphorus double helix: a DFT study