Theoretical Chemistry Accounts

Article	Citations
A path integral approach to quantum fluid dynamics: application to double well potential	54
Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives	37
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	21
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	17
Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR)	17
Parallelization of deMon2k: an overview	16
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	16
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	14
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study	13
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	13
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	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
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight	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
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
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	10
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	10
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	10
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	10
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	10
Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study	10
Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method	9
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles	9

Electronic excited states of benzene in interaction with water clusters: influence of structure and size	9
A scale of atomic magnetizability	9
On the stabilization of the Li$$^+$$-Li$$^+$$ interaction by microsolvation with rare-gas atoms	9
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	9
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics	9
Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping	9
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	9
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	9
Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters	9
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part	9
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case	8
Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions	8
A stable magnetic core–shell Cu12@Au30Pt12 molecule	8
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	8
Self-interaction-correction and electron removal energies	8
Isothermal-isobaric thermodynamics of small $$\mathrm {Hg}_{N}$$ clusters. A case study on $$\mathrm {Hg}_{8}$$.	8
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	8
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides	7
Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery	7
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	7
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons	7
Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble	7
Effect of cobalt doping on H2 generation mechanism of Mo-edge from density functional theory	7
Finite difference representation of information-theoretic approach in density functional theory	7
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme	7
Computational design of a molecularly imprinted polymer to cyhalothrin	7
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	7
Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study	7
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	6
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	6
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	6
A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion	6
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	6
Theoretical insights into the chiral separation of levobunolol	6
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	6
Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions	6
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl	6
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	6
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	6
First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates	6
DFT and machine learning for predicting hydrogen adsorption energies on rocksalt complex oxides	6
Theoretical investigation on the reaction of n-C3H7O2 with Cl	6
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	6
Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons	5
Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study	5
Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement	5
BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length	5
Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers	5
Theoretical investigation of the structure and spectroscopy of uranium oxide species	5
Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study	5

Optical activities of helical polymers: a crystal orbital theory based on Wannier functions	5
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	5
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	5
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	5
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	5
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	5
A theoretical method to assess cyclability of intercalation electrode materials using DFT	5
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	5
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	5
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	5
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation	5
CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen	4
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	4
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion	4
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	4
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	4
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide	4
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	4
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	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
Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study	4
The structure of 1,3-butadiene clusters	4
Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach	4
Reconsideration of chemical indices in conceptual density functional theory	4
Structure–property correlation to assist the design of organic blue emitters with thermally activated delayed fluorescence	4
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	4
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	4
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	4
Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study	4
Edge resolvability of crystal cubic carbon structure	4
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	4
Probing solvation electrostatics at the air–water interface	4
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure	4
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	4
Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation	4
Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique	4
Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states	4
Unraveling the reaction pathways of cyclotrisilenes: a computational analysis	4
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	3
Electronic and optical properties of several cluster-assembled materials based on Zn12O12: a first-principles study	3
Aromaticity of Cope and Claisen rearrangements	3
Using quantum atomics and machine learning to advance picotechnology	3
Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation	3
Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods	3
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	3
New computational tools for chemical kinetics: the Cathedral Package	3
Unveiling [3 + 2] cycloaddition reactions of benzonitrile oxide and diphenyl diazomethane to cyclopentene and norbornene: a molecular electron density theory perspective	3
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine	3
Trends of chemical ordering in Pt-based nanoalloys	3
Electron binding energies from static linear response calculations	3
Substitution-induced band shifts and relative population of cis–trans azobenzene	3
Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux	3
Uncovering electronic exchange behavior: exploring insights from simple models	3
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate	3
A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib	3
Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules	3
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles	3
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations	3
Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study	3
The account of atom-pair dispersion interaction on the stabilization of C–H/π bound phenylacetylene–hydrocarbon complexes	3
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	3
A density functional theory study on aurantinidin	3
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	3
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	3
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer	3
Charge transfer excitations and constrained density functional theory	3
Expression for effective dielectric permittivity of polar liquid at molecular scale	3
Transformation to a geminal basis and stationary conditions for the exact wave function therein	3
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges	3
A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment	3
Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation	3
Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties	3
Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water	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
Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of $$pK_a$$	3
Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D	3
Non-covalent interactions in polymorphs of urea under pressure	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
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	3
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	3

A theoretical study on aza-Michael additions	3
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan	3
Extracting vibrational anharmonicities from short driven molecular dynamics trajectories	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
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	3
Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH	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	2
Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory	2
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	2
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	2
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	2
A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds	2
The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction	2
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	2
Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug	2
Steric effects from the perspective of Pauli energy	2
Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method	2
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	2
First principles study on stability of base and precious metals pentlandite-like compounds	2
Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study	2
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	2
Assessing and applying DFT approaches for geometries and UV–Vis absorption spectra of tetragonal iron(II) complexes	2
A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors	2
Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH2OO with H2O molecule	2
DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100)	2
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	2
Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction	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
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
Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn	2
A structure and spectroscopy study about [16]cycloparaphenylene chiral molecule	2
Coherent spin transport in a lanthanide-binding protein	2
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	2
Evolution of the structural and electronic properties of AlnP13−n (n = 0–13) clusters	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
Theoretical study of the Diels–Alder reaction of 3-bromo-1-phenylprop-2-ynone with furan and 2-methylfuran	2
First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES	2
On the Spin-Coupled description of the pi system of the cyclopentadienyl anion	2
Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state	2
Ranking the energy minima of the 20 natural amino acids using conceptual tools	2
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method	2
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies	2
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	2
Theoretical study of the radical–radical reactions between HOCH2OO and OH	2
Silatranes and germatranes as the systems with intramolecular tetrel bonds	2
Adsorption studies of air pollutants on α-SbP with density functional theory	2
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	2
O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections	2
Machine learning for pyrimidine corrosion inhibitor small dataset	2
Structure-aromaticity-spectroscopy relationship in conjugated polymers	2
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies	2
Density functional study on electrochemical reduction of carbon dioxide to C1 products using zinc oxide catalyst	2
Theoretical insight on the structural and electronic properties of (PdH)N (N = 10–35) clusters	2
Hammett constants from density functional calculations: charge transfer and perturbations	2
Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study	2
Density-functional theory studies of vanadium oxide clusters and their cations	2
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer	2
First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions	2
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis	2
Mechanism of oxygen reduction reaction on Ni/CNTs and Ni/X-CNTs (X=B, N, O) catalysts: a theoretical study	2
N- and C-diallyl monomers of new structural types in radical polymerization: theoretical study on the mechanism of reaction	2
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach	2
Hückeloid model for planar boranes	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
Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12	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
Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory	1
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex	1
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface	1
Kinetic insights into ethynyl radical with isobutane and neopentane	1
Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes	1
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	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
The fluorescence mechanism of a probe based on benzothiazole group to detect HClO	1
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	1
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals	1
Game of basis sets pinpointing charge transfer states: example for LiH	1
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	1
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction	1
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective	1
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	1
B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity	1
The promoting mechanism of SO42− on CeO2 for selective catalytic reduction of NO by NH3: A DFT study	1
Modeling environmental effects in two-photon circular dichroism calculations	1
Calculation of the intermolecular potential energy surfaces of $${\mathbf{H}\mathbf{e}\mathbf{H}}_{3}^{+}$$ by means of ab initio methods	1
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study	1
Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study	1
Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes	1
An exotic 3-center/4-electron carbon–carbon pi long-bond: Is it tangible?	1
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	1
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation	1
Reaction of N-methylformamide with dimethyl carbonate: a DFT study	1
Combustion mechanism of n-pentane, isopentane and neopentane as environmentally friendly working fluids: ReaxFF molecular dynamic simulations study	1
Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket	1
(ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation	1