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	65
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	28
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	26
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	19
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	19
Theoretical investigation on the reaction of n-C3H7O2 with Cl	18
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	17
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	17
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	14
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	13
Scientific contributions making a difference	12
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	12
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	12
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	11
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	11
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	11
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	11
CrI3 nanolayer for Hg removal from gas flue	11
The global low-energy structures of Al–Si eutectic and hypereutectic	10
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	10
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
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
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	9
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	9

Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	9
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	9
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	9
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	9
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	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
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	9
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	9
Intramolecular force field for carboxylate Pt(II)-complexes	9
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	8
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction	8
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	8
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	8
Salt bridge: key interaction between antipsychotics and receptors	8
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	8
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	8
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	8
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	8
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	8
Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential	7
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	7
Origin invariant molecular orbital decomposition of optical rotation	7
Influence of Lewis acids on the symmetric SN2 reaction	7
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	7
Computational study of glycerol adsorption on bare and Bi-decorated $$\beta$$-NiOOH	7
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	7
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	7
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	7
Enantiomerization of helicenes on graphene-like surface: a DFT study	7
Electronic spin relaxation in triangulene-based nanographenes	6
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	6
Foreword to the special collection “machine learning meets quantum chemistry”	6
Clustering impact on the acidity of perfluorinated carboxylic acids at the air/water interface assessed within semiempirical quantum chemical approach	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
Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles	6
A theoretical study on aza-Michael additions	6
New computational tools for chemical kinetics: the Cathedral Package	6
Foreword to the special collection "New approaches and applications to excited state computations: high-level potential energy surfaces and dynamics"	6
Applying Gn-CEP methods and density functional theory to the pKa predictions of carboxylic acids in methanol	6
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	6
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	6
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	6
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	6
Computational design of a molecularly imprinted polymer to cyhalothrin	6
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
Effect of pressure on the structure of pentazole ion salts	5
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	5
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	5
On the aromaticity of substituted benzene	5
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	5

QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	5
Non-covalent interactions in polymorphs of urea under pressure	5
Exploring of a potential energy surface around a valley bifurcation	5
Transformation to a geminal basis and stationary conditions for the exact wave function therein	5
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	5
Machine learning for pyrimidine corrosion inhibitor small dataset	5
Game of basis sets pinpointing charge transfer states: example for LiH	5
Optical absorption/emission of strontium dimer molecule under noncentral potential energy	5
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	5
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	5
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	5
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	5
Quantum product-state resolved dynamics investigation for the vibrationally excited H + F2 reaction	5
Theoretical investigation in structural, electronic, vibrational, thermophysical, thermoelectric, and elastic properties of L12 Fe3Pd and L12 FePd3 alloys by a DFT approach	4
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation	4
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	4
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	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
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study	4
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4	4
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems	4
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	4
Leveraging optimized machine learning regression models for measuring the Stokes shift of fluorescent organic dyes	4
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study	4
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
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	4
TD-DFT analysis of photoinduced distortions and vibronic absorption of the malachite green dye in aqueous solution	4
Foreword to the special issue on the “electronic structure: principles and applications (ESPA 2024)” conference	4
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone	4
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	4
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes	4
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	4
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	4
Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption	4
Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)	4
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study	4
Quantum computing within a bosonic context: assessing finite basis effects on prototypical vibrational Hamiltonian spectra	4
Valuable scientific initiatives deserving support	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
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	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
Mechanistic and kinetic study on reactions of cycloalkenes and singlet oxygen	3
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies	3
Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn	3
A density functional theory study on aurantinidin	3
First principles study on stability of base and precious metals pentlandite-like compounds	3
Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds	3
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	3
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	3
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	3
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	3
Theoretical investigation of reaction mechanisms of CoO+ with propane	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
Theoretical study of the radical–radical reactions between HOCH2OO and OH	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-principles study of electronic, structural, and thermoelectric nature of $$\hbox {CePt}_4\hbox {Ge}_{12}$$	3
Structure-aromaticity-spectroscopy relationship in conjugated polymers	3
Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules	3
Adsorption studies of air pollutants on α-SbP with density functional theory	3
Advancing standard MP2 and RI-MP2 limits on moderate workstations: efficient algorithms for larger molecular systems	3
Molecular dynamics study of heating rate effects on 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) decomposition	3
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson	3
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	3
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	3
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies	3
Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents	3
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization	3
A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant	3
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups	3
Using quantum atomics and machine learning to advance picotechnology	3
Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	3
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	3
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	3
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	3
Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations	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
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective	3
On the short and long phosphorescence lifetimes of aromatic carbonyls	2

QTAIM based descriptors for the classification of acrylates	2
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles	2
Theoretical assessments of detonation properties on “K-6” based energetic derivatives	2
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction	2
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	2
Janus behavior of Au atoms interacting with fluorine	2
CASTRA: crystallographic analysis and structural transformation tool	2
A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex	2
First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas	2
A DFT study on spring property of helicenes	2
DFT-based theoretical investigation of structural stability, electronic, vibrational, NMR (1H and 13C), NLO, and thermodynamic properties of substituted 2-hydroxy naphthoyl chalcones	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
(ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation	2
Dielectric and structural properties of aqueous NaCl solutions: a molecular dynamics study using the novel flexible TIP4P/$$\epsilon _{Flex}$$ model of water	2
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex	2
DFT-based analysis of BPA/PVDF interactions: physisorption evidenced in gas and aqueous phases	2
Probing the sensitivity of ab initio multiple spawning to its parameters	2
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	2
A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib	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
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation	2
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study	2
Microkinetic modelling in computational homogeneous catalysis and beyond	2
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	2
Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules	2
First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P63/mmc phase	2
Effects of multi-atom doping into Pt13 cluster using Ab initio method	2
Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene	2
Uncovering electronic exchange behavior: exploring insights from simple models	2
Structure–activity relationship of NAMI-A interacting with methionine and histidine: a DFT study revealing the critical role of aqua ligand lability in reaction	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
Electron density analysis on the alpha acidity of nitriles	2
Adsorption mechanism and performance analysis of alkaloids as green corrosion inhibitors on mild steel	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
Interpretable data-driven modeling on the excited state mechanisms of (Ni, Pt)-centered phosphorescent materials	2
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges	2
Unraveling the reaction pathways of cyclotrisilenes: a computational analysis	2
Electronic, optoelectronic, and optical properties of the imide cyclo[18]carbon molecules: insights into the impact of imide groups	2
Topological edge states in a double isomeric Class-II oligo(indenoindene)	2
Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method	2
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method	2
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	2
Algebraic solution of the Hartree equation based on a tensor eigenvalue approach	2
Temperature effects on the conformational dynamics and nonlinear optical properties of donor–acceptor Stenhouse adducts in chloroform solution	2
Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory	2
Catalytically active metallic monolayers on (101) and (001) facets of anatase	2
Reaction mechanisms and reactive sites of vinylcyclohexene and its derivatives with hypochlorous acid: a computational study	2
Reaction of N-methylformamide with dimethyl carbonate: a DFT study	2
Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water	2
First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	2
Mechanism of pentane isomer separation by strain and functionalization coengineered porous graphene	2
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	2
CAM-B3LYP prediction of nonlinear optical properties in 1, 6- and 2, 7-(pyrene)n oligomers	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
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	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