TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.
TCA在理论化学、计算化学和建模的所有领域发表论文。范围包括基础研究和应用。在许多情况下，理论家和计算化学家有特殊的关注点，这些关注点要么跨越化学中特殊学科的垂直边界，要么跨越结构、光谱、合成和动力学的水平边界。TCA对影响多个化学学科的论文特别感兴趣。
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2515-1
B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2444-z
DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2428-z
Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2418-1
A computational study of the ozonolysis of sabinene
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2420-7
Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2467-5
Unravelling the mechanism and the origin of the selectivity of the [3\u2009+\u20092] cycloaddition reaction between electrophilic nitrone and nucleophilic alkene
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2510-6
Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu2+ ion: a DFT study
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-018-2381-2
Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2437-y
Differential many-body effects for initial and core ionic states: impact on XPS spectra
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2450-1
Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-018-2406-x
Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2439-9
Theoretical and experimental revision of the water bending excitation in the OH/OD\u2009+\u2009GeH4 reactions
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2506-2
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
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2517-z
Equidensity orbitals in resultant-information description of electronic states
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2487-1
Thermal rate coefficients and kinetic isotope effects of the reaction HO\u2009+\u2009H2O\u2009→\u2009H2O\u2009+\u2009OH
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2495-1
Formation of OH radicals from the simplest Criegee intermediate CH2OO and water
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-018-2401-2
Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2424-3
Structures, binding energies and temperature effects in $$ \\left[ {{\\text{Mg}}\\left( {{\\text{NH}}_{3} } \\right)_{n = 1 - 10} } \\right]^{2 + } $$MgNH3n=1-102+ clusters
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/S00214-019-2454-X
Size effects in charge migration in alkyne chains
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2497-z
Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-018-2405-y
Comparative studies on the effect of CB[8] on the charge transfer interaction
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2447-9
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
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2526-y
The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2441-2
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
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2443-0
Theoretical assessment of donor–acceptor complexes [X(PPh3)2\u2009→\u2009AlH2]+ (X\u2009=\u2009C–Pb): structures and bonding
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2456-8
DFT performance in the IQA energy partition of small water clusters
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2514-2
Performance of the NOF-MP2 method in hydrogen abstraction reactions
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2475-5
Theoretical investigations on mechanisms and kinetics of OH\u2009+\u2009(CH3)2NNH2 reaction in the atmosphere
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2433-2
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)
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2499-x
Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2491-5
Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2483-5
QCT study of the vibrational and translational role in the H\u2009+\u2009C2H6(ν1, ν2, ν5, ν7, ν9 and ν10) reactions
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2504-4
A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2518-y
Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2509-z
Ligand stabilized transient “MNC” and its influence on MNC\u2009→\u2009MCN isomerization process: a computational study (M\u2009=\u2009Cu, Ag, and Au)
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2532-0
Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2426-1
A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2466-6
Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2513-3
Ab initio investigation of cationic water cluster (H2O)13+ via particle swarm optimization algorithm
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2464-8
Computational investigation on the reaction of dimethyl ether with nitric dioxide. II. Detailed chemical kinetic modeling
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2516-0
Effect of the alkyl substituent in NONOates derivatives on the reaction mechanism of NO liberation
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2453-y
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2507-1
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
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2492-4
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}
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2490-6
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
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2511-5
Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2498-y
On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2496-0
Molecular mechanics of caffeic acid in food profilin allergens
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-018-2404-z
Microsolvation of lithium–phosphorus double helix: a DFT study
来源期刊：Theoretical Chemistry AccountsDOI：10.1007/s00214-019-2462-x
