Molecular Physics

Article	Citations
SOF2sensing by Rh-doped PtS2monolayer for early diagnosis of partial discharge in the SF6insulation device	107
Adsorptions of C5F10O decomposed compounds on the Cu-decorated NiS2 monolayer: a first-principles theory	78
Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation	41
Energy spectra and thermal properties of diatomic molecules in the presence of magnetic and AB fields with improved Kratzer potential	41
A theoretical study on sensing properties of in-doped ZnO nanosheet toward acetylene	40
On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy	39
Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study	38
Phase separation and thermodynamics of the mixture of metformin hydrochloride + triton X-100 in ammonium salts media: impacts of composition of media	33
Relativistic distance-based topological descriptors of Linde type A zeolites and their doped structures with very heavy elements	30
EOM-CC methods with approximate triple excitations applied to core excitation and ionisation energies	30
Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures	28
Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices	27
Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights	26
Energy spectra and expectation values of selected diatomic molecules through the solutions of Klein–Gordon equation with Eckart–Hellmann potential model	26
Collective variables for the study of crystallisation	25
Analysis of the impact of external fields on the energy spectra and thermo-magnetic properties of N2,I2,CO,NO and HCl diatomic molecules	24
Aharonov–Bohm (AB) flux and thermomagnetic properties of Hellmann plus screened Kratzer potential as applied to diatomic molecules using Nikiforov–Uvarov-Functional-Analysis (NUFA) method	23
Influences of short-chain alcohols, urea and temperature on aggregation behaviour of tetradecyltrimethylammonium bromide and antidiabetic drug mixture	23
Effect of temperature and solvent compositions on the aggregation and thermodynamic properties of the polyvinyl alcohol + tetradecyltrimethylammonium bromide mixture in aqua-organic mixed media	22
Computation of some important degree-based topological indices for γ- graphyne and Zigzag graphyne nanoribbon	22
Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath	21
First-principles computation of new series of quaternary Heusler alloys CoScCrZ (Z = Al, Ga, Ge, In): a study of structural, magnetic, elastic and thermal response for spintronic devices	21
Complex ground-state and excitation energies in coupled-cluster theory	19
Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes	19
Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonances	18

Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study	18
Aggregation, interaction and thermodynamic characteristics of cationic surfactant + moxifloxacin hydrochloride mixture in aquatic solutions of mono-/di-hydroxy compounds	18
Structure–activity relations for antiepileptic drugs through omega polynomials and topological indices	18
Approximate eigenvalue solutions with diatomic molecular potential under topological defects and Aharonov-Bohm flux field: application for some known potentials	17
Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory	17
New reactions of diazene and related species for modelling combustion of amine fuels	17
Novel cubic silicane nanosheet as an adsorbing medium for dimethylbutane and methylhexane molecules – a first-principles study	17
Inter-surface effective electrostatic interactions in the presence of surface charge discreteness and solvent granularity	17
A computational study to explore the effects of copper doping concentration on phase stability, electronic band structure and optical properties of CsSrF3 fluro-perovskite	17
Study of metal-amino acid [Cr(III)-Trp]2+ complex and ninhydrin reaction: role of gemini micellar solution on rate constant	17
Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach	16
Descendant of the X-ogen carrier and a ‘mass of 69’: infrared action spectroscopic detection of HC 3 O + and HC 3	16
Detection of CNX cyanogen halides (X = F, Cl) on metal-free defective phosphorene sensor: periodic DFT calculations	16
Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study	16
Influences of alcohol and diol on the aggregation behaviour, modes of interaction and the thermodynamic properties of the mixture of bromocresol green dye and sodium dodecyl sulphate at numerous tempe	16
Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling	15
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures	15
Bound state solutions, Fisher information measures, expectation values, and transmission coefficient of the Varshni potential	15
Efficient matrix factorisation of the modular path integral for extended systems	15
A selective NO sensor based on the semiconducting BC2N nanotubes: a computational study	15
Phase separation of active Brownian particles in two dimensions: anything for a quiet life	15
Evaporation driven by conductive heat transport	14
Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry	14
Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12fullerene and its Al-, Si- and P-dopings from theoretical perspective	14
Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system	14
The magnetocaloric effect, thermo-magnetic and transport properties of LiH diatomic molecule	14
Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study	13
Molecular interaction studies of cumene and toluene on δ-arsenene nanosheet – a first-principles outlook	13
Self-organisation of rhombitruncated cuboctahedral hexagonal columns from an amphiphilic Janus dendrimer	13
Excited-state dynamics of isolated and (micro)solvated methyl sinapate: the bright and shady sides of a natural sunscreen	13
How electronic dephasing affects the high-harmonic generation in atoms	13
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	13
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	13
M-cymene and m-xylene adsorption studies on hex-star arsenene nanosheets – a DFT investigation	13
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture	13
Potential parameters and eigen spectra of improved Scarf II potential energy function for diatomic molecules	13
Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH 3 , and methylene, CH 2 , corrected f	12
Surface assimilation studies of ethyl methyl sulfide on gamma phosphorene sheets – a DFT outlook	12
High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models	12
Estimating the physicochemical properties of antiemetics using degree-based topological descriptors	12
Ro-vibrational energies of caesium molecules with the Tietz-Hua oscillator	12
Non-Debye segmental relaxation of poly-N-vinyl-carbazole in dilute solution	12
Singlet fission in tetracene: an excited state analysis	12
Molecular dynamics study of anisotropic behaviours of water droplet on textured surfaces with various energies	12
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects	12
The impact of sodium salts on the physicochemical properties of the mixture of tetradecyltrimethylammonium bromide and metformin hydrochloride drug at several temperatures	11
Characterisation of the b3Σ+, v = 0 state and its interaction with the A1Π state in aluminium monofluoride	11
Robustness in half-metallicity, thermophysical and structural properties of Co 2 YAl (Y = Pd, Ag) Heuslers: a first-principles perspective	11
Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC( P ; Q ) formalism	11
Carnahan-Starling type equations of state for stable hard disk and hard sphere fluids	11

Deviation of the rate of the reaction from Langevin behaviour below 1 K, branching ratios for the and product channels, and product-kinetic-energy distributions	11
On the derivations of the Debye–Hückel equations	11
Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis	11
Investigations of martensitic, thermodynamics, elastic, electronic, magnetic, thermal and thermoelectric properties of Co2FeZ Heusler alloys (Z=Si; Ge; Al; Ga): a first principle study	11
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries	11
δ-antimonene nanosheet as a sensing element for ethyl acetate and butyl acetate – a first-principles study	11
Cu-phthalocyanine-mediated nanowindow production on single-wall carbon nanohorn	10
Energy Spectrum and the properties of the Schiöberg potential using the WKB approximation approach	10
Vibrational Hamiltonian of methylene chloride using U(2) Lie algebra	10
A velocity map imaging apparatus optimised for high-resolution crossed molecular beam experiments	10
Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems	10
Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene	10
Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation	10
Synthesis, quantum chemical calculations and molecular docking studies of 2-ethoxy-4[(2-trifluromethyl-phenylimino)methyl]phenol	10
Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation	10
Reverse-degree-based topological indices of fullerene cage networks	10
Effective electrostatic forces between two neutral surfaces with surface charge separation: valence asymmetry and dielectric constant heterogeneity	9
Effect of Al doping on the electronic structure and optical properties of germanene	9
p † q : a tool for prototyping many-body methods for quantum chemistry	9
Tuning the electronic properties of SiC nanosheets decorated by Lin (n = 1–3) for the anode of lithium-ion batteries	9
Potential energy surfaces of charge transfer states	9
Study of laser-driven multielectron dynamics of Ne atom using time-dependent optimised second-order many-body perturbation theory	9
Study of thermomagnetic properties of the diatomic particle using hyperbolic function position dependent mass under the external hyperbolic magnetic and AB force	9
Combined crossed molecular beams and computational study on the N(2D) + HCCCN(X1Σ+) reaction and implications for extra-terrestrial environments	9
Topological properties, entropies, stabilities and spectra of armchair versus zigzag coronene-like nanoribbons	9
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein	9
Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states	9
A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules	9
New infrared spectra of CO2–Xe: modelling Xe isotope effects, intermolecular bend and stretch, and symmetry breaking of the CO2 bend	9
T-graphene and its boron nitride analogue as versatile drug delivery systems	9
Effects of fluid–solid interaction strength on wetting of graphite-like substrates by water: density functional theory	9
A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versu	9
UV absorption spectrum and photodissociation dynamics of CH 2 OO following excitation to the B 1 A′ state	9
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	9
Assembly behaviour and thermodynamics of the mixture of cetyltrimethylammonium bromide and bovine serum albumin in aqueous and aqua-ethylene glycol mixed solvents media at several temperatures	9
Stability and magnetic behaviour of 19-, 23- and 26-atom trimetallic Pt–Ni–Ag nanoalloys	9
Adsorption of CO, H2S and CH4 molecules on SnS2 monolayer: a first-principles study	9
RPA(D) and HRPA(D): calculation of carbon–carbon spin–spin coupling constants for saturated cycloalkanes	9
Vibronic mass computation for the EF–GK–H 1Σg+ manifold of molecular hydrogen	8
Order-preserving dynamics in one dimension – single-file diffusion and caging from the perspective of dynamical density functional theory	8
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	8
Carbon doped lead-free perovskite with superior mechanical and thermal stability	8
An excited state coupled-cluster study on indigo dyes	8
Non-adiabatic coupling as a frictional force in (He, H, H)+dynamics and the formation of HeH2+	8
An alternative formulation of vibrational heat-bath configuration interaction	8
Precise measurement of the D2 S1(0) vibrational transition frequency	8
A systematic approach to methyl cinnamate photodynamics	8
IR and NMR properties of N-base:PH2F:BeX2 ternary and corresponding binary complexes stabilised by pnicogen and beryllium bonds	8
State-to-state predissociation dynamics of hydroxyl radical via the A2Σ+ state	8
The behaviour of magnetic spherical particles and the heating effect in a rotating magnetic field via Brownian dynamics simulations	8
C4B32 nanocluster as a drug delivery system for nitrosourea anticancer drug: a first-principles perception	8
Electrostatic interactions in water: a nonlocal electrostatic approach	8
Eigen solutions of the Schrodinger equation with variable mass under the influence of the linear combination of modified Woods–Saxon and Eckart potentials in toroidal coordinate	8
First principles study of the electronic, optical, elastic and thermoelectric properties of Nb2WNi alloy	8
Ultraprecise relative energies in the (2 0 0) vibrational band of H216O	8
A 3D non-local density functional theory for any pore geometry	8
Topological study on degree based molecular descriptors of fullerene cages	8
A deep neural network for valence-to-core X-ray emission spectroscopy	8
Topological and threading effects in polydisperse ring polymer solutions	8
Helmholtz free-energy high-temperature perturbation expansion for square-well and square-shoulder potentials	8
Cavity ring down spectroscopy of water vapour near 750 nm: a test of the HITRAN2020 and W2020 line lists	8
Reparametrised Pöschl–Teller oscillator and analytical molar entropy equation for diatomic molecules	8
Nuclear spin symmetry conservation studied by cavity ring-down spectroscopy of ammonia in a seeded supersonic jet from a pulsed slit nozzle	8
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals	8
Performance of Lambda functions in atomic Hartree-Fock calculations	7
Molecular photodissociation in the vacuum ultraviolet region: implications for astrochemistry and planetary atmospheric chemistry	7
Cryokinetics and spin quenching in the N2 adsorption onto rhodium cluster cations	7
The puzzle of rapid hydrogen oxidation on Pt(111)	7
RET in a dielectric medium: insights from molecular QED theory	7
Conclusive determination of ethynyl radical hydrogen abstraction energetics and kinetics*	7
Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X=H, F, Cl, Br, CH3, and A=S, Se, Te)	7
Diffusion Monte Carlo with fictitious masses finds holes in potential energy surfaces	7
Hellmann potential and topological effects on non-relativistic particles confined by Aharonov–Bohm flux field	7
The role of the intermediate state in angle-resolved photoelectron studies using (2 + 1) resonance-enhanced multiphoton ionization of the chiral terpenes, α-pinene and 3-carene	7
Improved stochastic multireference perturbation theory for correlated systems with large active spaces	7
Adsorption and sensing for SF6 decomposed gases by Pt-BN monolayer: a DFT study	7
Accelerating the convergence of higher-order coupled-cluster methods II: coupled-cluster Λ equations and dynamic damping	7
Modelling adiabatic cusps in via 2 × 2 diabatic matrix	7
Ultra-accurate thermophysical properties of helium-4 and helium-3 at low density. I. Second pressure and acoustic virial coefficients	7
Density functional study of one- and two-component bottlebrush molecules in solvents of varying quality	7

Cooperativity effects between regium-bonding and pnicogen-bonding interactions in ternary MF···PH3O···MF (M = Cu, Ag, Au): an ab initio study	7
On the non-dominance of counterions in the 1:z planar electrical double layer of point-ions	7
Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-	7
Automated determination of hybrid particle-field parameters by machine learning	7
High-resolution infrared spectroscopy of naphthalene and acenaphthene dimers	7
Catalytic properties of mesoporous materials supported heteropoly acids for Baeyer-Villiger oxidation of cyclic ketones	7
Extraction of spin-averaged rovibrational transition frequencies in HD + for the determination of fundamental constants	7
The spectrum of the atomic orbital overlap matrix and the locality of the virtual electronic density matrix	7
Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies	7
Effect of ionic surfactants on flotation of low-rank coal: a DFT calculation and MD simulation study	7
High-performance GPU-accelerated evaluation of electron repulsion integrals	6
The first-principles study of the adsorption of Cun (n = 2–4) clusters on graphene doped with B	6
A new boundary driven NEMD scheme for heat and particle diffusion in binary mixtures	6
A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters	6
Relativistic study on the scattering of electrons and positrons from atomic iron at energies 1  eV – 10 keV	6
Simulations of lead-free organic–inorganic perovskites under tensile/compressive loads and different force fields	6
Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics	6
Ab initio studies of propane dehydrogenation to propene with graphene	6
Adsorption properties of NH3, NO, and O2 molecules over the FeO (100) and oxygen-defected FeO (100) surfaces: a density functional theory study	6
Properties-enhanced gas sensor based on Cu-doped tellurene monolayer to detect acetone molecule: a first-principles study	6
CS2 And H2S adsorption studies on novel hex-star phosphorene nanosheet – a DFT perspective	6
Analytic gradients for compressed multistate pair-density functional theory	6
Gelled non-toxic bicontinuous microemulsions as promising transdermal drug carriers	6
Structure and electronic properties of neutral and anionic boron clusters doped with two tantalum atoms	6
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations	6
Edge-oxidation induced non-radiative recombination dynamics in graphene quantum dots: a theoretical insight from Fermi’s golden rule	6
Calculation of the singlet-triplet magnetic and electro-quadrupole transitions intensity for Ge2 molecule	6
Treating spin-orbit coupling at different levels in equation-of-motion coupled-cluster calculations	6
Subsets of adjacent nodes (SOAN): a fast method for computing suboptimal paths in protein dynamic networks	6
Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally	6
The first-principles study of BC3nanosheet as the delivery vehicle for 6-mercaptopurine drug	6
Thermodynamic properties for some diatomic molecules with the q-deformed hyperbolic barrier potential	6
A scale of absolute radii derived from electrophilicity index	6
Degradation mechanisms, kinetics and eco-toxicity assessment of 2,4-Dinitrophenol by oxygen-containing free radicals in aqueous solution	6
Intelligent prediction model of ammonia solubility in designable green solvents based on microstructure group contribution	6
Antioxidant properties of anthocyanin revealed through the hydrogen atom transfer: combined effects of temperature and pH *	6
Accuracy of the equilibrium structure of sulphur dioxide	6
Covariance-map imaging study into the fragmentation dynamics of multiply charged CF3I formed in electron-molecule collisions	6
Direct observation of reactive rainbow in F + CH3D → CH3(00) + DF(v = 4)	5
Tunneling rules for electronic transport in 1-D systems	5
Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters	5
The 130–360 GHz rotational spectrum of syn -2-cyano-1,3-butadiene (C 5 H 5 N) – a molecule of astro	5
Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica	5
Mean square displacement of a free quantum particle in a thermal state	5
Spectroscopy of astrophysically relevant ions in traps	5
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals	5
Adsorption-induced deformation of hierarchical organised carbon materials with ordered, non-convex mesoporosity	5
Entropy formation of an electrical double layer with divalent off-centre charge cations: Monte Carlo studies	5
The theoretical investigation on properties of paeonol and its isomers	5
Theoretical understanding the effects of external electric field on the hydrolysis of anticancer drug titanocene dichloride	5
Vibrational magnetism and the strength of magnetic dipole transition within the electric dipole forbidden v2 + v3 absorption band of carbon dioxide	5
Effective electrostatic interaction between columnar colloids: roles of solvent steric hindrance, polarity, and surface geometric characteristics	5
Velocity map imaging studies of the photodissociation of CS2 by two-photon excitation at around 303–315 nm	5
Indications for an intermolecular photo-induced excited-state proton transfer of p-nitrophenol in water	5
First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications	5
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	5
An assessment of orbital energy corrections for the direct random phase approximation and explicit σ -functionals	5
Rotational thermodynamic parameters for asymmetric-top molecules: classical vs. quantum approaches and new analytical partition function	5
Tensor and Cartesian products for nanotori, nanotubes and zig–zag polyhex nanotubes and their applications to13C NMR spectroscopy	5
Trajectory-based machine learning method and its application to molecular dynamics	5
Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation	5
On the choice of the effective diameter in the high-temperature expansion for the Lennard–Jones fluid	5
Chemical potential of an ion in an asymmetric electrolyte within the mean spherical approximation (MSA)	5
Vibrational description of the stretching modes of octahedral molecules: a local-to-normal mode transition criterion	5
Important components for accurate hyperfine coupling constants: electron correlation, dynamic contributions, and solvation effects	5
A self-consistent renormalisation group theory for critical asymmetry of one-component fluids	5
Finite size effect on the existence of the liquid–vapour spinodal curve	5
Cryogenic buffer gas beams of AlF, CaF, MgF, YbF, Al, Ca, Yb and NO – a comparison	5
Novel borospherenes as cisplatin anticancer drug delivery systems	5
Four isomers of In 2 H 2 : a careful comparison between theory and experiment	5
Rayleigh-Brillouin light scattering spectroscopy of air; experiment, predictive model and dimensionless scaling	5
Theoretical study of e±-NH3 scattering	5
Ground state wave functions for single-band Hubbard models from the Gutzwiller conjugate gradient minimisation theory	5
Computation of degree-based topological indices for porphyrazine and tetrakis porphyrazine	5
Adsorption of Ca(II) and K(I) on the kaolinite surface: a DFT study with an experimental verification	5
Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole	5
A study of the aromaticity of thia[7]circulene isomers	5
Effect of doping and vacancy defect on the sensitivity of stanene toward HCN	5
Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory	5
Study on the interfacial thermal resistance between CNTs and Al with a TTM-MD model	5
Metal oxide (BeO-MgO-ZnO) nanoclusters as drug delivery systems for isoniazid anticancer drug: a DFT study	5
A polarizability driven ab initio molecular dynamics approach to stimulating Raman activity: Application to C20	5
A step-by-step investigation of sodium chloride clusters: accurate references, assessment of low-cost methods, and convergence from molecule to salt	4
On expected values of some degree based topological descriptors of random Phenylene chains	4
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	4
Insights into the structure and growth of Lu-doped germanium clusters: comparing density functional theory calculations with photoelectron spectroscopy experiments	4
Identification of cathinone drug by B24N24 nanocage: a DFT/TDDFT investigation	4
Topological indices of lead sulphide using polynomial technique	4
Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing	4
Photoelectron angular distributions from resonant two-photon ionisation of adiabatically aligned naphthalene and aniline molecules	4
Shedding light on the factors controlling the mechanism, selectivity and reactivity of the Diels–Alder reactions between substituted pyridinones and ethylenes: a MEDT study	4
Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study	4
Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method	4
Theoretical prediction of FNgM3–kHk(Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules	4
Elaborating and regulating ESIPT associated with solvent polarity for the novel 2-(benzo[d]thiazol-2-yl)-4-(9H-diphenylamino-9-yl)phenol fluorophore	4