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	56
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study	43
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states	18
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel	18
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study	16
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey	15
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	13
Theoretical investigation on the reaction of n-C3H7O2 with Cl	13
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study	13
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach	13
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway	13
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid	13
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters	13
Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study	12
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan	12
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine	11
Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions	11
Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach	11
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers	11
Scientific contributions making a difference	11
Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone	11
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters	10
Intramolecular force field for carboxylate Pt(II)-complexes	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
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle	10

Coherent spin transport in a lanthanide-binding protein	10
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight	9
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures	9
The global low-energy structures of Al–Si eutectic and hypereutectic	9
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution	9
Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods	8
High-pressure limit rate rules for intramolecular H-migration reactions of α,β-hydroxyalkylperoxy radicals	8
N-dependent self-interaction corrections: Are they still appealing?	8
First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond	8
Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation	7
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method	7
Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study	7
First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals	7
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study	7
A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms	7
Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice	7
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study	7
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos	7
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO	7
Au12C68: a hollow noble metal carbide	6
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective	6
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches	6
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction	6
Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study	6
Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics	6
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach	6
Origin invariant molecular orbital decomposition of optical rotation	6
Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential	6
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate	6
Tetracyanoethylene $$\hbox {Na}^+$$/$$\hbox {K}^+$$ radical anion coordination sites unveiled via electronic and vibrational fingerprints	6
Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium	6
Salt bridge: key interaction between antipsychotics and receptors	6
On the doping of the Ga12As12 cluster with groups p and d atomic impurities	6
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters	6
Influence of Lewis acids on the symmetric SN2 reaction	6
Computational design of a molecularly imprinted polymer to cyhalothrin	6
Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments	6
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs)	6
Rigid, strained, and flexible: a DFT study of a backbone-affected monohydride formation of salen and salan complexes	6
Automatic characterization of drug/amino acid interactions by energy decomposition analysis	6
Insights into the origin of selectivity for [2+2] cycloaddition step reaction involved in the mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy oxazaborolidine ca	6
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics	5
Transformation to a geminal basis and stationary conditions for the exact wave function therein	5
Non-covalent interactions in polymorphs of urea under pressure	5
Trends of chemical ordering in Pt-based nanoalloys	5
Foreword to the special collection “machine learning meets quantum chemistry”	5
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function	5
A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe2+ binary complex	5
Electronic spin relaxation in triangulene-based nanographenes	5
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach	5

Electron binding energies from static linear response calculations	5
MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer	5
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions	5
A theoretical study on aza-Michael additions	5
A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer	5
Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study	5
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase	5
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency	5
New computational tools for chemical kinetics: the Cathedral Package	5
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation	5
Enantiomerization of helicenes on graphene-like surface: a DFT study	5
Improvement of floxuridine anti-cancer adsorption on boron carbonitride nanotubes with iron doping: a theoretical study	4
On the aromaticity of substituted benzene	4
Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks	4
Effect of pressure on the structure of pentazole ion salts	4
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics	4
The ethanol–metal interaction in bimetallic clusters of Pt and Rh	4
Game of basis sets pinpointing charge transfer states: example for LiH	4
Two-dimensional graphene-like g- and β-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties	4
Details of CO2 electrochemical reduction reaction (CO2ERR) on Mn–MoS2 monolayer: a DFT study	4
The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone	4
Machine learning for pyrimidine corrosion inhibitor small dataset	4
Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes	4
A global analysis of excited states: the global transition contribution grids	4
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study	4
Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket	4
Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction	4
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)	4
Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning	4
The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F− complex in solution	4
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10]	4
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference	4
Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations	3
Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons	3
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems	3
Using quantum atomics and machine learning to advance picotechnology	3
A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy	3
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective	3
A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields	3
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications	3
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds	3
Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption	3
Finishing (off) the Klopman–Salem model: the importance of density polarization energy	3
Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy	3
Topological analysis of the electron density in the chromium–manganese chalcogenide clusters, [E2CrMn2(CO)9]−2 (E = S, Se, Te)	3
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	3
Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds	3
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson	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
Tetradentate square-planar acetylumbelliferone–nickel (II) complex formation: a DFT and TD-DFT study	3
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation	3
A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table	3
A density functional theory study on aurantinidin	3
Reliability and performances of real-time time-dependent auxiliary density functional theory	3
Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside	3
Preface to the special collection in honor of Fernand Spiegelman	3
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4	3
Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes	3
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study	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
The antioxidant activity of N-E-caffeoyl and N-E-feruloyl tyramine conformers and their sulfured analogs contribution: density functional theory studies	3
DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN	3
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study	3
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study	3
On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond	3
Optoelectronic, linear and nonlinear optical properties of 2,5,8,11,14,17-hexa-tert-butyl-hexa-peri-hexabenzocoronene molecule and its derivatives	3
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study	3
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM	3
Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules	2
The reliability of the small-core lanthanide effective core potentials	2
Electron density analysis on the alpha acidity of nitriles	2
Adsorption studies of air pollutants on α-SbP with density functional theory	2
Mechanistic and kinetic study on reactions of cycloalkenes and singlet oxygen	2
Interpretable data-driven modeling on the excited state mechanisms of (Ni, Pt)-centered phosphorescent materials	2
Computational screening of matrix metalloproteinase 3 inhibitors to counteract skin aging from phytochemicals of Nelumbo nucifera Gaertn	2
Microkinetic modelling in computational homogeneous catalysis and beyond	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
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities	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

Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation	2
Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction	2
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization	2
Mechanism of thermolysis of hydroxylamino-dinitroethylenes	2
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective	2
First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P63/mmc phase	2
Janus behavior of Au atoms interacting with fluorine	2
Reaction mechanisms and reactive sites of vinylcyclohexene and its derivatives with hypochlorous acid: a computational study	2
Structure-aromaticity-spectroscopy relationship in conjugated polymers	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
Adsorption mechanism and performance analysis of alkaloids as green corrosion inhibitors on mild steel	2
Reaction of N-methylformamide with dimethyl carbonate: a DFT study	2
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method	2
First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	2
Effects of multi-atom doping into Pt13 cluster using Ab initio method	2
Density-functional theory studies of vanadium oxide clusters and their cations	2
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies	2
A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant	2
First principles study on stability of base and precious metals pentlandite-like compounds	2
A theoretical investigation of the regio- and stereoselectivities of the [3 + 2] cycloaddition reaction between ethyl vinyl ether and substituted α-alkoxynitrones	2
Theoretical study of the radical–radical reactions between HOCH2OO and OH	2
QTAIM based descriptors for the classification of acrylates	2
DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer	2
Algebraic solution of the Hartree equation based on a tensor eigenvalue approach	2
A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex	2
Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene	2
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	2
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study	2
Theoretical prediction for redox potentials of oxygen-centered organic anions in aprotic solvents	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
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex	2
Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory	2
New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies	2
Effect of donor and acceptor on optoelectronic properties of benzo[1,2-b:4,5-b′]dithiophene	2
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups	2
First-principles study of electronic, structural, and thermoelectric nature of $$\hbox {CePt}_4\hbox {Ge}_{12}$$	2
(ZnO)42 nanocluster: a novel visibly active magic quantum dot under first principle investigation	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
Probing the sensitivity of ab initio multiple spawning to its parameters	2
Theoretical investigation to predict properties of CL-20/HMX cocrystal explosive with adulteration crystal defect: a molecular dynamics (MD) study	1
Conformational changes for porphyrinoid derivatives: an information-theoretic approach study	1
B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity	1
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study	1
Thermodynamic response functions and Stokes-Einstein breakdown in superheated water under gigapascal pressure	1
Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj	1
The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction	1
Performance of C60 fullerene, pristine, and Si/Al-doped B12N12 fullerenes as potential sensor for dacarbazine drug	1
Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine	1
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	1
Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study	1
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study	1
Elastic properties of TiS2 material at high pressure by a first-principles DFT approach	1
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	1
N- and C-diallyl monomers of new structural types in radical polymerization: theoretical study on the mechanism of reaction	1
Theoretical assessments of detonation properties on “K-6” based energetic derivatives	1
First-principles study on structural, electronic, and optical properties of Hf-modified (Ba,Ca)TiO3	1
Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method	1
Modeling environmental effects in two-photon circular dichroism calculations	1
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	1
Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes	1
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle	1
Description of covalent bond in terms of generalized charges. The bond length	1
The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study	1
Uncovering electronic exchange behavior: exploring insights from simple models	1
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations	1
Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water	1
Singlet geminal wavefunctions	1
Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band	1
Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid	1
Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis	1
Three isoelectronic families of X$$_4$$Y$$_4$$ cubic systems	1
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional	1
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis	1
Temperature effects on the conformational dynamics and nonlinear optical properties of donor–acceptor Stenhouse adducts in chloroform solution	1
Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands	1
Permanent electric dipole moment of diatomic molecules using relativistic extended–coupled–cluster method	1
Electronic structure and carbon dioxide potential activation by magnesium (II) complexes with several diazines	1
Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes	1
Something that matters	1
Comprehensive investigation of reaction mechanism and kinetics between CF3CFCN radical and OH radical: implications for toxic species formation and electric equipment safety	1
Computational insights to look for the feasibility of intramolecular proton transfer reaction in some imine-functionalized derivatives: a comparative Ab-initio analysis	1
Exploring an intermolecular Ge/B frustrated Lewis pair from a multicentre Zintl Lewis base	1
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)]	1
DFT calculations for transition metal atoms supported on BN as single-atom electrocatalysts for NH3 synthesis	1
Theoretical investigation of the regio-, enantio-, and stereo-selectivities of the (3 + 2) cycloaddition reactions of N-vinylindoles with nitrones and nitrile oxides	1
Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study	1
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach	1
N-methyl acetamide asymmetric vibrational activation	1
Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures	1
Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory	1
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study	1
Theoretical investigation of functionalized diamond-like carbon with COOH, OH and NH2: a comprehensive DFT-D study	1
On the short and long phosphorescence lifetimes of aromatic carbonyls	1
Ranking the energy minima of the 20 natural amino acids using conceptual tools	1