Theoretical Chemistry Accounts

Article	Citations
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	55
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	40
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	17
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	17
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	16
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	16
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	15
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	14
Isothermal-isobaric thermodynamics of small $$\mathrm {Hg}_{N}$$ clusters. A case study on $$\mathrm {Hg}_{8}$$.	13
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	13
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	12
Theoretical investigation on the reaction of n-C3H7O2 with Cl	12
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	12
A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water	11
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	11
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	11
Scientific contributions making a difference	11
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	11
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	11
Optical properties of $$\hbox {Ag}_{29}$$(BDT)$$_{12}$$(TPP)$$_4$$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics	11
Coherent spin transport in a lanthanide-binding protein	10
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)	10
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan	10
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	10
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	10

Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	10
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	10
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	10
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	9
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	9
Theoretical study of the side reactions of ethanol-to-butadiene conversion on MgO catalyst: formation of diethyl ether, ethyl acetal, 1,3-butanediol, methyl ethyl ketone, n-butanol, butanal, and aceto	9
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	9
Intramolecular force field for carboxylate Pt(II)-complexes	9
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures	9
The global low-energy structures of Al–Si eutectic and hypereutectic	9
A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds	9
A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms	8
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals	8
N-dependent self-interaction corrections: Are they still appealing?	8
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	8
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	8
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	8
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation	8
First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals	7
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	7
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	7
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	7
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	7
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	7
Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study	7
Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation	7
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	7
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	7
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	6
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	6
Influence of Lewis acids on the symmetric SN2 reaction	6
On the doping of the Ga12As12 cluster with groups p and d atomic impurities	6
Salt bridge: key interaction between antipsychotics and receptors	6
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	6
Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics	6
DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes	6
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	6
Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine ca	6
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	6
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	6
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	6
Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions	6
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	6
Au12C68: a hollow noble metal carbide	6
Origin invariant molecular orbital decomposition of optical rotation	6
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	6
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments	6
An alternative approach to compute atomic hardness	6
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	5
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	5

MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	5
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	5
Computational design of a molecularly imprinted polymer to cyhalothrin	5
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach	5
Non-covalent interactions in polymorphs of urea under pressure	5
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	5
Enantiomerization of helicenes on graphene-like surface: a DFT study	5
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	5
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	5
Transformation to a geminal basis and stationary conditions for the exact wave function therein	5
Electron binding energies from static linear response calculations	5
A theoretical study on aza-Michael additions	5
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	5
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	5
On the stabilization of the Li$$^+$$-Li$$^+$$ interaction by microsolvation with rare-gas atoms	5
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	4
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	4
Trends of chemical ordering in Pt-based nanoalloys	4
Machine learning for pyrimidine corrosion inhibitor small dataset	4
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	4
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study	4
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	4
Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks	4
Structure and properties of 4a,5,7a, 8-tetrahydro-4H-imidazolo [4,5-b] [1, 2, 5] oxadiazolo [3,4-e] pyrazine-6 (7H)-ketone based energetic derivatives	4
Game of basis sets pinpointing charge transfer states: example for LiH	4
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	4
New computational tools for chemical kinetics: the Cathedral Package	4
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	4
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study	4
Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket	4
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study	4
Preface to the special collection in honor of Fernand Spiegelman	4
On the aromaticity of substituted benzene	4
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	4
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	4
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	4
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	4
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	4
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone	4
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	4
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)	4
A global analysis of excited states: the global transition contribution grids	4
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	3
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	3
Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules	3
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	3
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization	3
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	3
Theoretical study of the radical–radical reactions between HOCH2OO and OH	3
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	3
Density-functional theory studies of vanadium oxide clusters and their cations	3
A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone	3
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons	3
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson	3
Reliability and performances of real-time time-dependent auxiliary density functional theory	3
Ab initio study of the structural and electronic properties of Al/Mg-doped NaMO2 (M = V, Cr and Ni) for sodium-ion batteries application	3
A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table	3
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes	3
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework	3
Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: a DFT study	3
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	3
Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	3
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide	3
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	3
Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds	3
Elaborating the mechanism of a highly selective fluorescent ‘turn-on’ probe to detect the group IIIA ions: a detailed time-dependent density functional theory study	3
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	3
Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn	3
Parallelization of deMon2k: an overview	3
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	3
Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside	3
A density functional theory study on aurantinidin	3
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	3
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	3
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4	3
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	3

First principles study on stability of base and precious metals pentlandite-like compounds	3
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups	3
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	3
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies	3
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	3
Adsorption studies of air pollutants on α-SbP with density functional theory	3
Correction to: Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions	3
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	3
Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation	3
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	3
Using quantum atomics and machine learning to advance picotechnology	3
On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond	3
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies	3
Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)	3
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	2
A theoretical investigation of the regio- and stereoselectivities of the [3 + 2] cycloaddition reaction between ethyl vinyl ether and substituted α-alkoxynitrones	2
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition–elimination reactions and acid catalyzed water elim	2
Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH3C(O)CH2C·(OH)CH3 radical	2
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	2
A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant	2
The reliability of the small-core lanthanide effective core potentials	2
Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method	2
Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene	2
G0W0 based on time-dependent auxiliary density perturbation theory	2
A DFT study on spring property of helicenes	2
Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules	2
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method	2
Mechanistic and kinetic study on reactions of cycloalkenes and singlet oxygen	2
Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the	2
Probing the sensitivity of ab initio multiple spawning to its parameters	2
Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron densi	2
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides	2
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	2
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective	2
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	2
Interpretable data-driven modeling on the excited state mechanisms of (Ni, Pt)-centered phosphorescent materials	2
Mechanism of thermolysis of hydroxylamino-dinitroethylenes	2
Theoretical research of covalent and controllable molecular brake based on 9-triptycene	2
Effects of multi-atom doping into Pt13 cluster using Ab initio method	2
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	2
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study	2
First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	2
First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P63/mmc phase	2
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex	2
DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer	2
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction	2
Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents	2
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	2
First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas	2
A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex	2
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	2
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	2
(ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation	2
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties	2
Microkinetic modelling in computational homogeneous catalysis and beyond	2
QTAIM based descriptors for the classification of acrylates	2
Janus behavior of Au atoms interacting with fluorine	2
Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory	2
DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol	2
On the short and long phosphorescence lifetimes of aromatic carbonyls	2
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	2
Reaction of N-methylformamide with dimethyl carbonate: a DFT study	2
Algebraic solution of the Hartree equation based on a tensor eigenvalue approach	2
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	2
Adsorption mechanism and performance analysis of alkaloids as green corrosion inhibitors on mild steel	2
Structure-aromaticity-spectroscopy relationship in conjugated polymers	2
Electron density analysis on the alpha acidity of nitriles	2
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	2