Theoretical Chemistry Accounts

Article	Citations
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	65
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	28
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	28
Theoretical investigation on the reaction of n-C3H7O2 with Cl	22
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	20
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	19
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	18
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	18
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	14
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	13
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	13
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	12
CrI3 nanolayer for Hg removal from gas flue	12
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	12
Scientific contributions making a difference	12
The benzoic acid/β-CD complexation in water–organic solvents: a theoretical investigation	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
Editor’s desk: updates and highlights from theoretical chemistry accounts	11
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures	10
Coherent spin transport in a lanthanide-binding protein	10
Intramolecular force field for carboxylate Pt(II)-complexes	10
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	10
The global low-energy structures of Al–Si eutectic and hypereutectic	10
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	10

Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	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	10
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	10
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	10
Addressing the importance of non-covalent interactions in the selectivity of Diels–Alder reactions under pressure: a theoretical study	9
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	9
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	9
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	9
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	9
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	9
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	9
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	9
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	8
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	8
Salt bridge: key interaction between antipsychotics and receptors	8
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	8
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction	8
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	8
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	8
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	8
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	8
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	8
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	8
Origin invariant molecular orbital decomposition of optical rotation	7
Influence of Lewis acids on the symmetric SN2 reaction	7
Applying Gn-CEP methods and density functional theory to the pKa predictions of carboxylic acids in methanol	7
Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential	7
Clustering impact on the acidity of perfluorinated carboxylic acids at the air/water interface assessed within semiempirical quantum chemical approach	7
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	7
Computational study of glycerol adsorption on bare and Bi-decorated $$\beta$$-NiOOH	7
Enantiomerization of helicenes on graphene-like surface: a DFT study	7
Exploring of a potential energy surface around a valley bifurcation	6
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	6
Benchmarking of CCSD(T)/CBS binding energies and density functional theory performance for small arsine clusters (AsH3)n (n = 2–6): unraveling the delicate balance between weak hydrogen bonding and di	6
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	6
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	6
Impact of alkyl chain length in the design of N-aminorhodanine-based corrosion inhibitor: a combined density functional theory and molecular dynamics simulation approach	6
A theoretical study on aza-Michael additions	6
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	6
Non-covalent interactions in polymorphs of urea under pressure	6
First-principles investigation of Fe-doped graphyne as VOCs sensor: upon adsorption of formaldehyde, acetone and benzene	6
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	6
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	6
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	6
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	6
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	6
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	6
The Kohn–Sham equation for atoms via pseudospectral method	6
Transformation to a geminal basis and stationary conditions for the exact wave function therein	6

Foreword to the special collection “machine learning meets quantum chemistry”	6
Foreword to the special collection "New approaches and applications to excited state computations: high-level potential energy surfaces and dynamics"	6
Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles	6
Electronic spin relaxation in triangulene-based nanographenes	6
Computational design of a molecularly imprinted polymer to cyhalothrin	6
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	6
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	5
Quantum product-state resolved dynamics investigation for the vibrationally excited H + F2 reaction	5
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	5
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)	5
TD-DFT analysis of photoinduced distortions and vibronic absorption of the malachite green dye in aqueous solution	5
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	5
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	5
New computational tools for chemical kinetics: the Cathedral Package	5
Machine learning for pyrimidine corrosion inhibitor small dataset	5
Optical absorption/emission of strontium dimer molecule under noncentral potential energy	5
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	5
On the aromaticity of substituted benzene	5
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	5
Game of basis sets pinpointing charge transfer states: example for LiH	5
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	5
Through-space spin-spin coupling propagated by $$\pi $$-orbitals	5
Effect of pressure on the structure of pentazole ion salts	5
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone	5
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems	5
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study	5
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	5
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	4
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	4
Quantum computing within a bosonic context: assessing finite basis effects on prototypical vibrational Hamiltonian spectra	4
Theoretical investigation in structural, electronic, vibrational, thermophysical, thermoelectric, and elastic properties of L12 Fe3Pd and L12 FePd3 alloys by a DFT approach	4
Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)	4
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study	4
Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations	4
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation	4
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	4
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes	4
Valuable scientific initiatives deserving support	4
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4	4
Foreword to the special issue on the “electronic structure: principles and applications (ESPA 2024)” conference	4
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	4
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson	4
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	4
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	4
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	4
Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption	4
Optoelectronic, linear and nonlinear optical properties of 2,5,8,11,14,17-hexa-tert-butyl-hexa-peri-hexabenzocoronene molecule and its derivatives	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
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	4
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study	4
Leveraging optimized machine learning regression models for measuring the Stokes shift of fluorescent organic dyes	4
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	4
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	4
Photo-induced electronic structure evolution in lignin: a combined DFT and spectroscopic study toward porous biochar formation	4
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	3
Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents	3
Theoretical investigation of reaction mechanisms of CoO+ with propane	3
Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules	3
Advancing standard MP2 and RI-MP2 limits on moderate workstations: efficient algorithms for larger molecular systems	3
First-principles study of electronic, structural, and thermoelectric nature of $$\hbox {CePt}_4\hbox {Ge}_{12}$$	3
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction	3
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method	3
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies	3
Microkinetic modelling in computational homogeneous catalysis and beyond	3
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups	3
A DFT study on spring property of helicenes	3
First principles study on stability of base and precious metals pentlandite-like compounds	3
CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers	3
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	3
Mechanistic and kinetic study on reactions of cycloalkenes and singlet oxygen	3
A density functional theory study on aurantinidin	3
Mechanism of pentane isomer separation by strain and functionalization coengineered porous graphene	3
Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds	3
Molecular dynamics study of heating rate effects on 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) decomposition	3
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	3
Adsorption studies of air pollutants on α-SbP with density functional theory	3
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	3
(ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation	3
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies	3
Structure–activity relationship of NAMI-A interacting with methionine and histidine: a DFT study revealing the critical role of aqua ligand lability in reaction	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
First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	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
Interpretable data-driven modeling on the excited state mechanisms of (Ni, Pt)-centered phosphorescent materials	3
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	3
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	3
Using quantum atomics and machine learning to advance picotechnology	3
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	3
Aminolysis and hydrolysis of profenofos: a computational study on the degradation mechanism of organophosphorus pesticide	3
Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	3
First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas	3
Reaction of N-methylformamide with dimethyl carbonate: a DFT study	3
Solvent effects on the structural and electronic properties of curcumin: insights from integrated conformational search workflows	3
Structure-aromaticity-spectroscopy relationship in conjugated polymers	3
DFT-based theoretical investigation of structural stability, electronic, vibrational, NMR (1H and 13C), NLO, and thermodynamic properties of substituted 2-hydroxy naphthoyl chalcones	3
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization	3
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex	3
Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn	3
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective	3
Effects of multi-atom doping into Pt13 cluster using Ab initio method	2
CASTRA: crystallographic analysis and structural transformation tool	2
A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant	2
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	2
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges	2
Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study	2
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	2
Janus behavior of Au atoms interacting with fluorine	2
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation	2
Temperature effects on the conformational dynamics and nonlinear optical properties of donor–acceptor Stenhouse adducts in chloroform solution	2
DFT-based analysis of BPA/PVDF interactions: physisorption evidenced in gas and aqueous phases	2
First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P63/mmc phase	2
Dielectric and structural properties of aqueous NaCl solutions: a molecular dynamics study using the novel flexible TIP4P/$$\epsilon _{Flex}$$ model of water	2
Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory	2
A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex	2
Reaction mechanisms and reactive sites of vinylcyclohexene and its derivatives with hypochlorous acid: a computational study	2
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study	2
Aromaticity of Cope and Claisen rearrangements	2
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation	2
Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug	2
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	2
Uncovering electronic exchange behavior: exploring insights from simple models	2
Electronic, optoelectronic, and optical properties of the imide cyclo[18]carbon molecules: insights into the impact of imide groups	2
Unraveling the reaction pathways of cyclotrisilenes: a computational analysis	2
Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method	2
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	2
Theoretical assessments of detonation properties on “K-6” based energetic derivatives	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
Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene	2
Catalytically active metallic monolayers on (101) and (001) facets of anatase	2
Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules	2
Probing the sensitivity of ab initio multiple spawning to its parameters	2
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	2
Interplay between bond stretching and confinement effects on the (non)linear electrical response of HeH+	2
A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib	2
Investigating the regio-, chemo- and stereoselectivities of the [3 + 2] cycloaddition reaction of 1-pyrroline-1-oxide and C, N-diphenyl nitrone with a 1, 2-cyclooctadiene carboxylate: a DFT study	2
A theoretical scaling relation for length-dependent conductance in oligo (phenylene ethynylene) molecular junctions with different anchoring groups	2
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles	2
QTAIM based descriptors for the classification of acrylates	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
On the short and long phosphorescence lifetimes of aromatic carbonyls	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
Electron density analysis on the alpha acidity of nitriles	2