Molecular Physics

Article	Citations
SOF2sensing by Rh-doped PtS2monolayer for early diagnosis of partial discharge in the SF6insulation device	111
Adsorptions of C5F10O decomposed compounds on the Cu-decorated NiS2 monolayer: a first-principles theory	89
A theoretical study on sensing properties of in-doped ZnO nanosheet toward acetylene	43
Phase separation and thermodynamics of the mixture of metformin hydrochloride + triton X-100 in ammonium salts media: impacts of composition of media	43
Computation of some important degree-based topological indices for γ- graphyne and Zigzag graphyne nanoribbon	33
Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures	31
Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices	30
Collective variables for the study of crystallisation	28
Energy spectra and expectation values of selected diatomic molecules through the solutions of Klein–Gordon equation with Eckart–Hellmann potential model	28
Effect of temperature and solvent compositions on the aggregation and thermodynamic properties of the polyvinyl alcohol + tetradecyltrimethylammonium bromide mixture in aqua-organic mixed media	27
Analysis of the impact of external fields on the energy spectra and thermo-magnetic properties of N2,I2,CO,NO and HCl diatomic molecules	27
Influences of short-chain alcohols, urea and temperature on aggregation behaviour of tetradecyltrimethylammonium bromide and antidiabetic drug mixture	26
New reactions of diazene and related species for modelling combustion of amine fuels	26
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	25
Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach	23
Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath	22
Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonances	22
Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study	22
Approximate eigenvalue solutions with diatomic molecular potential under topological defects and Aharonov-Bohm flux field: application for some known potentials	22
Structure–activity relations for antiepileptic drugs through omega polynomials and topological indices	20
A computational study to explore the effects of copper doping concentration on phase stability, electronic band structure and optical properties of CsSrF3 fluro-perovskite	20
Aggregation, interaction and thermodynamic characteristics of cationic surfactant + moxifloxacin hydrochloride mixture in aquatic solutions of mono-/di-hydroxy compounds	19
Complex ground-state and excitation energies in coupled-cluster theory	19
Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system	18
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures	18

High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models	18
Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study	17
Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12fullerene and its Al-, Si- and P-dopings from theoretical perspective	17
Novel cubic silicane nanosheet as an adsorbing medium for dimethylbutane and methylhexane molecules – a first-principles study	17
The impact of sodium salts on the physicochemical properties of the mixture of tetradecyltrimethylammonium bromide and metformin hydrochloride drug at several temperatures	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
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture	16
Phase separation of active Brownian particles in two dimensions: anything for a quiet life	15
Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry	15
M-cymene and m-xylene adsorption studies on hex-star arsenene nanosheets – a DFT investigation	15
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	15
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	15
Reverse-degree-based topological indices of fullerene cage networks	15
Potential parameters and eigen spectra of improved Scarf II potential energy function for diatomic molecules	15
Bound state solutions, Fisher information measures, expectation values, and transmission coefficient of the Varshni potential	15
Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation	14
The magnetocaloric effect, thermo-magnetic and transport properties of LiH diatomic molecule	14
Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH 3 , and methylene, CH 2 , corrected f	14
Estimating the physicochemical properties of antiemetics using degree-based topological descriptors	14
Robustness in half-metallicity, thermophysical and structural properties of Co 2 YAl (Y = Pd, Ag) Heuslers: a first-principles perspective	14
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects	14
p † q : a tool for prototyping many-body methods for quantum chemistry	13
Investigations of martensitic, thermodynamics, elastic, electronic, magnetic, thermal and thermoelectric properties of Co2FeZ Heusler alloys (Z=Si; Ge; Al; Ga): a first principle study	13
Self-organisation of rhombitruncated cuboctahedral hexagonal columns from an amphiphilic Janus dendrimer	13
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	12
Carnahan-Starling type equations of state for stable hard disk and hard sphere fluids	12
On the derivations of the Debye–Hückel equations	12
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	12
Combined crossed molecular beams and computational study on the N(2D) + HCCCN(X1Σ+) reaction and implications for extra-terrestrial environments	12
Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies	11
A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules	11
δ-antimonene nanosheet as a sensing element for ethyl acetate and butyl acetate – a first-principles study	11
Topological properties, entropies, stabilities and spectra of armchair versus zigzag coronene-like nanoribbons	11
Cavity ring down spectroscopy of water vapour near 750 nm: a test of the HITRAN2020 and W2020 line lists	11
Hellmann potential and topological effects on non-relativistic particles confined by Aharonov–Bohm flux field	11
Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation	11
UV absorption spectrum and photodissociation dynamics of CH 2 OO following excitation to the B 1 A′ state	11
Thermodynamic properties for some diatomic molecules with the q-deformed hyperbolic barrier potential	11
Study of thermomagnetic properties of the diatomic particle using hyperbolic function position dependent mass under the external hyperbolic magnetic and AB force	11
Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis	11
The puzzle of rapid hydrogen oxidation on Pt(111)	10
Properties-enhanced gas sensor based on Cu-doped tellurene monolayer to detect acetone molecule: a first-principles study	10
Ultraprecise relative energies in the (2 0 0) vibrational band of H216O	10
A deep neural network for valence-to-core X-ray emission spectroscopy	10
Effective electrostatic forces between two neutral surfaces with surface charge separation: valence asymmetry and dielectric constant heterogeneity	10
CS2 And H2S adsorption studies on novel hex-star phosphorene nanosheet – a DFT perspective	10
Topological study on degree based molecular descriptors of fullerene cages	10
Effects of fluid–solid interaction strength on wetting of graphite-like substrates by water: density functional theory	10
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals	10
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	10

Precise measurement of the D2 S1(0) vibrational transition frequency	9
Reparametrised Pöschl–Teller oscillator and analytical molar entropy equation for diatomic molecules	9
Cryogenic buffer gas beams of AlF, CaF, MgF, YbF, Al, Ca, Yb and NO – a comparison	9
The behaviour of magnetic spherical particles and the heating effect in a rotating magnetic field via Brownian dynamics simulations	9
Adsorption of CO, H2S and CH4 molecules on SnS2 monolayer: a first-principles study	9
Mechanistic and kinetic approach on methyl isocyanate (CH3NCO) with OH and Cl	9
Anharmonicity and deuteration in the IR absorption and emission spectrum of phenylacetylene	9
Molecular photodissociation in the vacuum ultraviolet region: implications for astrochemistry and planetary atmospheric chemistry	9
Topological and threading effects in polydisperse ring polymer solutions	9
Effect of Al doping on the electronic structure and optical properties of germanene	9
An alternative formulation of vibrational heat-bath configuration interaction	9
First principles study of the electronic, optical, elastic and thermoelectric properties of Nb2WNi alloy	9
New infrared spectra of CO2–Xe: modelling Xe isotope effects, intermolecular bend and stretch, and symmetry breaking of the CO2 bend	9
Anharmonic IR absorption spectra of the prototypical interstellar PAHs phenanthrene, pyrene, and pentacene in their neutral and cation states	9
Volumetric and viscometric properties of amino acids in aqueous solutions of various drugs at different temperatures: A review	9
Adsorption and sensing for SF6 decomposed gases by Pt-BN monolayer: a DFT study	8
Metal oxide (BeO-MgO-ZnO) nanoclusters as drug delivery systems for isoniazid anticancer drug: a DFT study	8
Degradation mechanisms, kinetics and eco-toxicity assessment of 2,4-Dinitrophenol by oxygen-containing free radicals in aqueous solution	8
IR and NMR properties of N-base:PH2F:BeX2 ternary and corresponding binary complexes stabilised by pnicogen and beryllium bonds	8
Molecular dynamics simulations of chiral recognition of drugs by amylose polymers coated on amorphous silica	8
Antioxidant properties of anthocyanin revealed through the hydrogen atom transfer: combined effects of temperature and pH *	8
Carbon doped lead-free perovskite with superior mechanical and thermal stability	8
Modelling adiabatic cusps in via 2 × 2 diabatic matrix	8
High-performance GPU-accelerated evaluation of electron repulsion integrals	8
Structure and electronic properties of neutral and anionic boron clusters doped with two tantalum atoms	8
Vibronic mass computation for the EF–GK–H 1Σg+ manifold of molecular hydrogen	8
Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole	8
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	8
Helmholtz free-energy high-temperature perturbation expansion for square-well and square-shoulder potentials	8
An excited state coupled-cluster study on indigo dyes	8
Effect of ionic surfactants on flotation of low-rank coal: a DFT calculation and MD simulation study	8
Order-preserving dynamics in one dimension – single-file diffusion and caging from the perspective of dynamical density functional theory	8
A tensor network view of multilayer multiconfiguration time-dependent Hartree methods	8
Analysis of porphyrin, PETIM and zinc porphyrin dendrimers by atom-bond sum-connectivity index for drug delivery	7
Performance of Lambda functions in atomic Hartree-Fock calculations	7
Effects of pressure on volatilisation of pure Bi nanoparticles and Bi–Fe core–shell nanoparticles during continuous heating: a molecular dynamics study	7
Channel-specific core-valence projectors for determining partial Auger decay widths	7
Cryokinetics and spin quenching in the N2 adsorption onto rhodium cluster cations	7
Vibrational magnetism and the strength of magnetic dipole transition within the electric dipole forbidden v2 + v3 absorption band of carbon dioxide	7
Extraction of spin-averaged rovibrational transition frequencies in HD + for the determination of fundamental constants	7
First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications	7
Computation of degree-based topological indices for porphyrazine and tetrakis porphyrazine	7
On the non-dominance of counterions in the 1:z planar electrical double layer of point-ions	7
Designing spiro-bifluorene core-based promising molecules with enhanced optoelectronic attributes for high efficiency solar cell devices	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
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations	7
Intelligent prediction model of ammonia solubility in designable green solvents based on microstructure group contribution	7
Density functional theory study on the electronic structure and optical properties of Li absorbed borophene	7
Diffusion Monte Carlo with fictitious masses finds holes in potential energy surfaces	7
A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters	7
Incorporation and structural arrangement of microemulsion droplets in cylindrical pores of mesoporous silica	7
An assessment of orbital energy corrections for the direct random phase approximation and explicit σ -functionals	7
Gelled non-toxic bicontinuous microemulsions as promising transdermal drug carriers	7
Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics	7
Heretical thoughts about the present understanding and description of the chemical bond*	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
Vibrationally resolved electronic spectroscopy of rhodamine B cation at less than 5 K: combining gas phase absorption and matrix isolation fluorescence spectroscopy	6
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation	6
Analytic gradients for compressed multistate pair-density functional theory	6
Rotational thermodynamic parameters for asymmetric-top molecules: classical vs. quantum approaches and new analytical partition function	6
Adsorption-induced deformation of hierarchical organised carbon materials with ordered, non-convex mesoporosity	6
Simulations of lead-free organic–inorganic perovskites under tensile/compressive loads and different force fields	6
Calculation of the singlet-triplet magnetic and electro-quadrupole transitions intensity for Ge2 molecule	6
A self-consistent renormalisation group theory for critical asymmetry of one-component fluids	6
Study on the interfacial thermal resistance between CNTs and Al with a TTM-MD model	6
Accuracy of the equilibrium structure of sulphur dioxide	6
Subsets of adjacent nodes (SOAN): a fast method for computing suboptimal paths in protein dynamic networks	6
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study	6
Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with sodium atom*	6
A new boundary driven NEMD scheme for heat and particle diffusion in binary mixtures	6
The first-principles study of the adsorption of Cun (n = 2–4) clusters on graphene doped with B	6
Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs	6
Mean square displacement of a free quantum particle in a thermal state	6
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals	6
Studying some networks using topological descriptors and multi-criterion decision making	6
Pre-Born–Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen	6
Topological indices of lead sulphide using polynomial technique	6
Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of Λ	6
The 130–360 GHz rotational spectrum of syn -2-cyano-1,3-butadiene (C 5 H 5 N) – a molecule of astro	6
Quantum effects with Kratzer plus generalised Yukawa potential in a point-like global monopole using different approximation schemes	6

Born–Oppenheimer potentials for Π, Δ, and Φ states of the hydrogen molecule	6
The first-principles study of BC3nanosheet as the delivery vehicle for 6-mercaptopurine drug	6
Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally	6
Four isomers of In 2 H 2 : a careful comparison between theory and experiment	6
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy	6
Edge-oxidation induced non-radiative recombination dynamics in graphene quantum dots: a theoretical insight from Fermi’s golden rule	6
Calculation of the local environment of a barium monofluoride molecule in an argon matrix: a step towards using matrix-isolated BaF for determining the electron electric dipole moment	6
Vibrational description of the stretching modes of octahedral molecules: a local-to-normal mode transition criterion	6
Quantum chemical exploration of the binding motifs and binding energies of neutral molecules, radicals and ions with small water clusters: characterisation and astrochemical implications	6
Potential energy curves for electronic states of the sodium dimer with multireference coupled cluster calculations	6
An investigation of some H2S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics	6
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	6
The temperature dependence of the helical pitch in a cholesteric liquid crystal	6
Entropy formation of an electrical double layer with divalent off-centre charge cations: Monte Carlo studies	5
A study of the aromaticity of thia[7]circulene isomers	5
The first principle study of structural, mechanical, electronic and optical properties of double halide perovskite K2BI6 (B = Ti, Zr and Hf)	5
Controlled preparation and vibrational excitation of single ultracold molecular hydrogen ions	5
Nonrelativistic energy of tritium-containing hydrogen molecule isotopologues	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
Theoretical analyses of pressure induced glass transition in water: Signatures of surprising diffusion-entropy scaling across the transition	5
Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method	5
The ν4 bands at 11 µm: linelists for the Trans- and Cis- conformer forms of nitrous acid (HONO) in the 2019 version of the GEISA database	5
Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study	5
DFT study on adsorption of dissolved gas molecules in the transformer oil on Rh-doped MoTe 2 monolayer	5
Theoretical study of e±-NH3 scattering	5
Revising the performance of the Landau–Zener surface hopping on some typical one-dimensional nonadiabatic models	5
Effect of doping and vacancy defect on the sensitivity of stanene toward HCN	5
The theoretical investigation on properties of paeonol and its isomers	5
Statistically unbiased free energy estimates from biased simulations	5
Theoretical approaches for doubly-excited Rydberg states in quasi-two-electron systems: two-electron dynamics far away from the nucleus	5
Effective electrostatic interaction between columnar colloids: roles of solvent steric hindrance, polarity, and surface geometric characteristics	5
Excited-state intramolecular double proton transfer mechanism associated with solvent polarity for 9,9-dimethyl-3,6-dihydroxy-2,7-bis(4,5-dihydro-4,4-dimethyl-2-oxazolyl)fluorene compound	5
Atoms do exist in molecules: analysis using electrostatic potentials at nuclei	5
Insights into the structure and growth of Lu-doped germanium clusters: comparing density functional theory calculations with photoelectron spectroscopy experiments	5
Confined atoms in plasma environment: variational Monte Carlo calculations	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
Transition-potential coupled cluster II: optimisation of the core orbital occupation number	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
Comparative analysis of sensing characteristics of Rh-doped defect h-BN monolayer to C4F7N decomposition components under partial discharge	5
A polarizability driven ab initio molecular dynamics approach to stimulating Raman activity: Application to C20	5
Finite size effect on the existence of the liquid–vapour spinodal curve	5
Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives	5
Density functional theory investigation of Cs, Co and Ag separation by functionalised graphene membrane	5
Indications for an intermolecular photo-induced excited-state proton transfer of p-nitrophenol in water	5
An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy	5
A ΔSCF model for excited states within a polarisable embedding	5
Relativistic study on the scattering of electrons and positrons from atomic iron at energies 1  eV – 10 keV	5
Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters	4
Ultrafast excited-state dynamics of thin films consisting of helicene-like molecules based on dibenzo[c,h]acridine	4
A self-consistent systematic optimisation of range-separated hybrid functionals from first principles	4
Predictive model for the intra-diffusion coefficients of H 2 and O 2 in vapour H 2 O based on d	4
Competition of quantum effects inH2/D2sieving in narrow single-wall carbon nanotubes	4
Energies of some halogen molecules for the improved Tietz potential model	4
Adsorption of Ca(II) and K(I) on the kaolinite surface: a DFT study with an experimental verification	4
Dimethylformamide clusters: non-covalent bondings, structures and temperature-dependence	4
Insights into four helical proteins folding via self-guided Langevin dynamics simulation	4
New bound state solutions of diatomic molecules and mass spectrum of heavy quarkonium with improved modified Kratzer potential plus screened Coulomb potential model in the framework of three-dimension	4
High-resolution photoelectron spectroscopy of the ground and first excited electronic states of MgKr +	4
First-principles study of H2S sensing mechanism on the Pd/VO2 surface	4
Theoretical investigations of structural, spectroscopic and electron collision data of acetone	4
Synthesis, crystal structure, Hirshfeld surface, biological evaluation, DFT and molecular docking studies of unsymmetrical 3-allyl-5-ethyl-1,4-dihydro-2,6-dimethyl-4-phenyl pyridine-3,5-dicarboxylate	4
Synthesis and characterisation of formohydrazide derivatives as potential antimicrobial agents: molecular docking and DFT studies	4
Double hyperbolic cosine basis sets for LCAO calculations	4
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	4
Infrared spectra of both isomers of CO2-CO in the CO2 v3 region	4
Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study	4
Theoretical prediction of FNgM3–kHk(Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules	4
Electronic absorptions of C5+ detected in the visible through action spectroscopy in a cryogenic trap	4
On expected values of some degree based topological descriptors of random Phenylene chains	4
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas	4
Post extraction inversion slice imaging for 3D velocity map imaging experiments	4
Quasi-two-dimensional Brownian dynamics simulations of the regime change in the aggregate structures of cubic haematite particles in a rotating magnetic field	4
Coating all-boron B38 fullerene with Ca and Al atoms for enhancing CO2 capture: a DFT study	4
Interlayer spacing control of boron nitride sheets with hydrated cations	4
Effect of correlated hyperfine theory errors in the determination of rotational and vibrational transition frequencies in HD+	4
A step-by-step investigation of sodium chloride clusters: accurate references, assessment of low-cost methods, and convergence from molecule to salt	4
Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics	4
Algorithmic graph theory for post-processing molecular dynamics trajectories	4
Systematic study of vapour–liquid equilibria in binary mixtures of fluids with different polarity from molecular simulations	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
Graph theoretic approach for calculation of new Banhatti indices VIA recent algebraic polynomials with a chemical application	4
Sombor indices of γ-sheet of boron clusters	4
Probing the structural, electronic and spectral properties of a NbB20− cluster	4
Dipole orientation variation of hydration shell around alkali metal cation on hexagonal boron nitride sheet	4
Influences of alcohol/polyols on interaction of moxifloxacin hydrochloride through cetyltrimethylammonium bromide at numerous temperatures and compositions	4
Effect of O adsorption on the electronic structure and optical properties of black phosphorene	4
A theoretical study on the feed ratio of dimethyl ether carbonylation on H-MOR zeolites	4
Improvement of photovoltaic-related parameters through bromination and the role of chlorine, bromine, iodine, and dehalogenation in the fluorinated Y6 small molecule	4
Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape	4
Imaging the elusive C–C bond dissociation channel of photoexcited ethyl radical	4
Noncovalent interactions in model molecular clusters containing the tetrel atoms Si and Ge	4
Identification of cathinone drug by B24N24 nanocage: a DFT/TDDFT investigation	4
Algebraic approach to various chemical structures with new Banhatti coindices	4