Theoretical Chemistry Accounts

Article	Citations
A path integral approach to quantum fluid dynamics: application to double well potential	54
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	34
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	19
Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR)	17
Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives	17
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	16
On the stabilization of the Li$$^+$$-Li$$^+$$ interaction by microsolvation with rare-gas atoms	16
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	16
Parallelization of deMon2k: an overview	14
Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement	13
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study	13
Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons	12
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	11
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G	11
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study	11
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	11
Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies	11
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight	10
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	10
On the growth behavior, structures, energy, and magnetic properties of bimetallic $$\hbox {M}_{{n}}\hbox {Pd}_{{n}}$$ (M = Co, Ni; n = 1–10) clusters	10
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	10
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	10
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	9
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	9
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	9

Theoretical insights into the chiral separation of levobunolol	9
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	9
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	9
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	9
Optical activities of helical polymers: a crystal orbital theory based on Wannier functions	9
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	9
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	9
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	9
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	9
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	8
Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study	8
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	8
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	8
A scale of atomic magnetizability	8
Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method	8
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part	8
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	8
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	7
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	7
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer	7
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	7
Electronic excited states of benzene in interaction with water clusters: influence of structure and size	7
Self-interaction-correction and electron removal energies	7
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	7
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	7
A stable magnetic core–shell Cu12@Au30Pt12 molecule	7
Isothermal-isobaric thermodynamics of small $$\mathrm {Hg}_{N}$$ clusters. A case study on $$\mathrm {Hg}_{8}$$.	7
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	7
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	7
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons	6
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	6
Finite difference representation of information-theoretic approach in density functional theory	6
Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble	6
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	6
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	6
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	6
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides	6
Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study	6
Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory	6
Computational design of a molecularly imprinted polymer to cyhalothrin	6
Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery	6
Theoretical investigation on the reaction of n-C3H7O2 with Cl	5
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	5
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	5
Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug	5
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation	5
Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions	5
A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion	5
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	5
BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length	5

Edge resolvability of crystal cubic carbon structure	5
The structure of 1,3-butadiene clusters	5
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	5
Insights into the mechanism and stereoselectivity of the [3+2] cycloaddition reaction between N-methyl-C-(4-hydroxylphenyl) nitrone and maleic anhydride with a molecular electron density theory perspe	5
A theoretical method to assess cyclability of intercalation electrode materials using DFT	5
DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides	5
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	5
Theoretical investigation of the structure and spectroscopy of uranium oxide species	5
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	5
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	5
Unraveling the reaction pathways of cyclotrisilenes: a computational analysis	4
Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods	4
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	4
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	4
Extracting vibrational anharmonicities from short driven molecular dynamics trajectories	4
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	4
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	4
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	4
Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique	4
Obituary for Rudolf Zahradník (1928–2020): “To Do What’s Right”	4
Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study	4
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4
Symmetry-adapted density fitting in auxiliary density functional theory	4
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	4
A theoretical study on aza-Michael additions	4
Trends of chemical ordering in Pt-based nanoalloys	4
CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen	4
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+)	4
Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states	4
A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib	4
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	4
Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations	4
Variational properties of auxiliary density functionals	4
Charge transfer excitations and constrained density functional theory	4
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	3
The account of atom-pair dispersion interaction on the stabilization of C–H/π bound phenylacetylene–hydrocarbon complexes	3
A density functional theory study on aurantinidin	3
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	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
Uncovering electronic exchange behavior: exploring insights from simple models	3
Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water	3
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations	3
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	3
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	3
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	3
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges	3
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	3
Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst	3
Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH	3
Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D	3
Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of $$pK_a$$	3
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	3
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	3
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	3
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	3
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide	3
On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance	3
Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach	3
Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules	3
Structure–property correlation to assist the design of organic blue emitters with thermally activated delayed fluorescence	3
New computational tools for chemical kinetics: the Cathedral Package	3
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	3
Using quantum atomics and machine learning to advance picotechnology	3
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine	3
Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X c	3
Non-covalent interactions in polymorphs of urea under pressure	3
Expression for effective dielectric permittivity of polar liquid at molecular scale	3
Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation	3
Evolution of the structural and electronic properties of AlnP13−n (n = 0–13) clusters	3
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	3
Reconsideration of chemical indices in conceptual density functional theory	3
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion	3
Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux	3
Electronic and optical properties of several cluster-assembled materials based on Zn12O12: a first-principles study	3
Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation	3
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles	3
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure	3
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	3
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	3
Aromaticity of Cope and Claisen rearrangements	3

Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer	3
Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study	3
Electron binding energies from static linear response calculations	3
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	2
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	2
Silatranes and germatranes as the systems with intramolecular tetrel bonds	2
A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds	2
Multireference calculations on bond dissociation and biradical polycyclic aromatic hydrocarbons as guidance for fractional occupation number weighted density analysis in DFT calculations	2
Theoretical study of the radical–radical reactions between HOCH2OO and OH	2
Steric effects from the perspective of Pauli energy	2
Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory	2
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	2
On the Spin-Coupled description of the pi system of the cyclopentadienyl anion	2
A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions	2
Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction	2
Quest of new molecular frameworks for photoinduced carbon monoxide-releasing molecules: a computational prospective	2
O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections	2
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	2
The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction	2
Machine learning for pyrimidine corrosion inhibitor small dataset	2
Transformation to a geminal basis and stationary conditions for the exact wave function therein	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
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation	2
Coherent spin transport in a lanthanide-binding protein	2
Adsorption studies of air pollutants on α-SbP with density functional theory	2
Structure-aromaticity-spectroscopy relationship in conjugated polymers	2
Mechanism of oxygen reduction reaction on Ni/CNTs and Ni/X-CNTs (X=B, N, O) catalysts: a theoretical study	2
Hammett constants from density functional calculations: charge transfer and perturbations	2
Effect of Ge-doping on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study	2
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	2
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	2
First principles study on stability of base and precious metals pentlandite-like compounds	2
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	2
Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study	2
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer	2
Ranking the energy minima of the 20 natural amino acids using conceptual tools	2
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis	2
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	2
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method	2
Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties	2
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	2
Substitution-induced band shifts and relative population of cis–trans azobenzene	2
Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study	2
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	2
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models	2
DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)	2
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	2
A structure and spectroscopy study about [16]cycloparaphenylene chiral molecule	2
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	2
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach	2
Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	2
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes	2
Theoretical insight on the structural and electronic properties of (PdH)N (N = 10–35) clusters	2
A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone	2
First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES	2
Dramatic effect of the nature of R on the intrinsic acidity and basicity of potential astrochemical R–C≡COH and R–C≡CSH compounds	2
Assessing and applying DFT approaches for geometries and UV–Vis absorption spectra of tetragonal iron(II) complexes	2
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	2
Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule	2
Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn	2
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies	2
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan	2
Probing solvation electrostatics at the air–water interface	2
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	2
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	2
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	1
(ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation	1
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	1
Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study	1
Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM	1
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	1
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	1
On the shoulder of giants	1
Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands	1
$$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$	1
Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation	1
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	1
Hückeloid model for planar boranes	1
Calculation of the intermolecular potential energy surfaces of $${\mathbf{H}\mathbf{e}\mathbf{H}}_{3}^{+}$$ by means of ab initio methods	1
Modeling environmental effects in two-photon circular dichroism calculations	1
A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions	1
Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response	1
Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies	1
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	1
Microkinetic modelling in computational homogeneous catalysis and beyond	1
Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12	1
A global analysis of excited states: the global transition contribution grids	1
The fluorescence mechanism of a probe based on benzothiazole group to detect HClO	1
Copper and neurodegenerative disorders: potential drugs for possible successful treatment	1
Energy landscapes of perfect and defective solids: from structure prediction to ion conduction	1
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation	1
On the aromaticity of substituted benzene	1
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)	1
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface	1
A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method	1