Molecular Physics

Article	Citations
A scientific biography of Dr. Timothy J. Lee	109
Identification of lomustine drug by graphyne-like boron nitride: DFT approach	48
Analysis of the impact of external fields on the energy spectra and thermo-magnetic properties of N2,I2,CO,NO and HCl diatomic molecules	48
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion	47
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach	37
On expected values of some degree based topological descriptors of random Phenylene chains	34
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <	34
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-	32
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)	30
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	29
Tunneling rules for electronic transport in 1-D systems	27
Thermodynamic and radiative properties of TiO in local thermal equilibrium and non-equilibrium conditions	26
Double-Hard-Sphere perturbation theory: a perturbation theory that is less dependent on the value of the hard-sphere diameter	26
The isomerisation of H2XY to HXYH (X, Y = O, S, and Se)*	25
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	24
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion	22
Theoretical study of the kinetics of F-atom abstraction reactions from F2, CF2(OF)2, CF3OF and SF5OF by CO	22
Theoretical investigations on the reaction of ethenol with triplet oxygen atom	22
Water at negative pressure: nuclear quantum effects	21
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +	21
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework	20
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids	18
Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?	18
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study	17
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations	17

Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study	17
Self-assembly of single species polygons with patchy models in 2D	17
High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule	17
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions	17
Adsorption properties of radionuclides on BC3: the first principles study	17
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation	17
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	16
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb	16
Tetrel bond involving -CH3group in HnXCH3(X = F, Cl, and Br, n = 0; X = O, S, and Se, n = 1; X = N, P, and As, n = 2). Cooperativity with triel bond and beryllium bond	15
The electronic system (2)2Σ+ and (1)2Π of LiCa	15
Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C 2 H	15
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev	15
2,4-dichloro-6-(1,4,5-triphenyl-1 H -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protea	15
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods	15
A hydrazine-hydroxy-pyran-2-one derivatives as a potential anticancer and antibacterial agent: synthesis, spectroscopic, SC-XRD, DFT/TD-DFT, Hirshfeld surface analysis, in silico molecular docking and	15
Localisation of honeycomb rectangular torus	14
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2021 winner’s profile	14
Aggregation phenomena and regime change in a magnetic cubic particle suspension in an alternating magnetic field via quasi-two-dimensional Brownian dynamics	14
Impact of donor acidity on νC≡Nand νO–Hspectral shifts in O-H···N≡C H-bonded complexes between nitriles and alcohols: a combined IR spectroscopic and quantum chemical investigati	14
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe	14
Adsorption and hydrophobic action of different surfactants on montmorillonite Na-001 surface: a molecular simulation study	14
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction	14
Tribute to Oleg S. Vasyutinskii	14
Reverse-degree-based topological indices of fullerene cage networks	13
Exploring the photophysical properties of flavone-based dyes as an anti-angiogenic agent and with fluorescence emission in the near-infrared (NIR) region: a TD-DFT study	13
Expected values of Sombor indices and their entropy measures for graphene	12
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	12
Interlayer spacing control of boron nitride sheets with hydrated cations	12
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations	12
Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies	12
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection	11
Monte Carlo simulation of the planar discrete double layer for neutrally charged interfaces	11
Microsolvation of the Be-F bond in complexes of BeF2, BeF3–1, and BeF4–2with nH2O, forn = 1–6	11
Photodissociation study of spatially oriented (R)-3-bromocamphor by the hexapole state selector	11
Studying some networks using topological descriptors and multi-criterion decision making	11
Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study	11
Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO 2 gas	11
Effect of doping and vacancy defect on the sensitivity of stanene toward HCN	11
Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations	11
Energetic competition in the complexation affinity of paracetamol with water and oxalic acid	11
Theoretical investigations of structural, spectroscopic and electron collision data of acetone	11
Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms	11
The promotional role of Nd on the catalytic activity and hydrothermal stability of Cu-SAPO-18 catalyst for NH3-SCR reaction	10
Interaction of promethazine hydrochloride with TX-165 in aqueous, NaCl and urea media: a tensiometry and FTIR analysis	10
Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore	10
Reappraisal of the normal ordered Jeziorski-Monkhorst ansatz in the UGA-OSCC theory for a study of IP, EA and EE	10
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture	10
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.	10
Carbon doped lead-free perovskite with superior mechanical and thermal stability	10
Elucidation of the relationship between aggregate structures and magnetorheological properties of a magnetic cubic particle suspension by means of Brownian dynamics simulations	10

Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces	10
Micellization of phenothiazine drug and nonionic surfactant TX-165 mixture in different composition and media: surface tension and UV-visible study	10
DFT investigates the mechanisms of cross-dehydrogenative coupling between heterocycles and acetonitrile	10
The puzzle of rapid hydrogen oxidation on Pt(111)	10
A remark on hard body fluids: density versus packing fraction and excluded volume	10
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2022 winner’s profile	9
Urea methanolysis mechanism: a computational study	9
Prediction of the CH 4 -CO 2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations	9
COVID antiviral drug structures and their edge metric dimension	9
Searching for highly efficient multifunctional electrocatalysts based on the single metal doped graphitic carbon nitride	9
First-principles study of structure and bonding in Ni-group transition metal carbonyls with terminal tin chalcogenides [M(CO) 3 SnX] (M = Ni, Pd, Pt; X = O, S, Se, a	9
Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem	9
Diffusion and viscosity coefficient in Lennard-Jones fluids: excess entropy scaling law	9
Effects of the fluid–wall interaction on phase transitions in confined fluids	9
Complexes of LiF and LiCl with LiF, LiCl, LiH, HF, HCl, H2, Li2, F2, Cl2, FCl, H2O and NH3. Structures, energies and vibrational frequ	9
Quantum chemical study of structure, vibrational spectra and thermodynamic properties of molecular and ionic clusters existing in vapours over strontium dichloride	9
Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments	9
Preface to the Special Issue of Molecular Physics in Honour of Professor Wim Ubachs	9
Optical and biological activities of organic 4-chloroaniline derivative crystals	9
Adsorption of chalcogenide gas by 2H-MoSe2monolayer modified by transition metal	9
First-principles investigations of structural, elastic, electronic, and optical properties of silicon-doped TiO 2 for photovoltaic applications	9
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer	9
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	9
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?	8
Critical surface adsorption of confined binary liquids with locally conserved mass and composition	8
Exploring alternative approaches to improve the convergence pattern in solving the coupled-cluster equations	8
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy	8
Comparative study of external electric field and potential effects on liquid water ions	8
The quasi bound spectrum of H 2	8
Few-body dipole-octopole interactions	8
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas	8
An ab initio journey into the electronic structure of Be 3	8
Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory	8
A deep neural network for valence-to-core X-ray emission spectroscopy	8
A stimulated Raman loss spectrometer for metrological studies of quadrupole lines of hydrogen isotopologues	8
Revising the performance of the Landau–Zener surface hopping on some typical one-dimensional nonadiabatic models	8
Electron-molecule scattering in a bichromatic elliptically polarised laser field: Plateau structures and two-centre interference minima	8
Quasi-two-dimensional Brownian dynamics simulations of the regime change in the aggregate structures of cubic haematite particles in a rotating magnetic field	8
An ab initio study of the electronic structure and spectroscopy of CO + and CS + diatomic cations	7
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory	7
Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions	7
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study	7
Ultrafast excited-state dynamics of thin films consisting of helicene-like molecules based on dibenzo[c,h]acridine	7
Diffusion limited aggregation, resetting and large deviations of Brownian motion	7
The effect of hydrogen bonding on two-photon absorption in pyrimidine in water clusters	7
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors	7
Assessment of heat shock protein 90 and epidermal growth factor receptor inhibitory potential of natural compounds from Calophyllum membranaceum and Leonu	7
Performance of Lambda functions in atomic Hartree-Fock calculations	7
Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH 3 , and methylene, CH 2 , corrected f	7
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images	7
Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole	7
Electronic absorptions of C5+ detected in the visible through action spectroscopy in a cryogenic trap	7
Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide	7
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold	7
Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor	7
Valence shell electronically excited states of imidazole and 1-methylimidazole	7
Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides	7
The first-principles study of BC3nanosheet as the delivery vehicle for 6-mercaptopurine drug	6
Restoring permutational invariance in the Jordan–Wigner transformation	6
Adsorption sensitivity and sensing performance of Au-doped Ti 3 C 2 O 2 gas sensor for fault ch	6
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	6
Structural analysis of superparamagnetic colloid aggregates confined in spherical cavities under external magnetic field	6
Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species	6
Ion trap study of the isotope exchange in the low-temperature collisions of OD - anions with HD	6
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction	6
3D-structure-attention graph neural network for crystals and materials	6
Pair and mediated RET between two chiral molecules	6
First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications	6
Partial-wave decomposition of the one-electron properties of the LiH molecule computed with explicitly correlated basis sets	6
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries	6
How well does the Tang-Toennies potential represent the thermodynamic properties of argon?	6
Topological study on degree based molecular descriptors of fullerene cages	6
Concentric dual π delocalisation and conflicting aromaticity in bowl-like B 56 cluster: an all-boron analogue of circumbiphenyl C 38	6
Correction	6
Structural characterisation of hydrolysed Cm(III)-EDTA solution species under alkaline conditions: a TRLFS, vibronic side-band and quantum chemical study	6
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent	6
Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H 2 O-CO	6
Equivalence between Wolf and Yukawa non-homogeneous fluids in a gravitational field	6
Exploring the reduction reaction mechanism of CO2 on graphene-supported metal dimers using density functional theory	6
Probing radical versus proton migration in the aniline cation with IRMPD spectroscopy	6

Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators	6
A systematic study on interplay between intermolecular hydrogen bonding and aromaticity	6
Recent advances in relativistic excitation of atomic hydrogen	6
Strain effects on electronic structure and optics of al-Doped monolayer GaS	6
Edge counts for the auxiliary pair graph within the graphical unitary group approach	6
Self-chemophoresis in the thin diffuse interface approximation	6
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations	6
Configuration localised states from orthogonal polynomials for effective potentials in 3D systems vs. algebraic DVR approaches	6
Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF)	6
Sweetness and light: computation of the rotational spectra of proto-saccharides	6
Introduction to the John Stanton special issue	6
Understanding the surface tension reduction of the water/air interface due to the synergistic effect of the SDS-CTAB mixture: A molecular dynamics simulation study	5
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta n clusters as an example	5
C-doped zigzag blue phosphorene nanoribbons for GMR, rectification behaviour and NDR based devices	5
Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole	5
Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn - and SC	5
An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy	5
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions	5
Topological indices of line graph of transition metal tetra cyano benzene organic network	5
Laser ionisation detection of O(3Pj) atoms in the VUV; application to photodissociation of O2	5
Consequences of approximating electron correlation effects	5
Theoretical investigation on excited state intramolecular proton transfer of 5-hydroxy-6,7,4'-trimethoxyflavone: state specific solvation approach versus linear response	5
Cold CAS ion trap – 22 pole trap with ring electrodes for astrochemistry	5
Generalised Landau–Teller fitting of the vibrational relaxation rates in atom–diatom collisions: O2–Ar system as a case study	5
Energy spectra and expectation values of selected diatomic molecules through the solutions of Klein–Gordon equation with Eckart–Hellmann potential model	5
Theoretical analysis on strontium-tellurium content dependencies of defect structures and spin Hamiltonian parameters for strontium-tellurium titanium borate glasses with V2O5 do	5
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins	5
Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses	5
Vapour-liquid equilibrium and low-temperature liquid-crystal phase diagram of discotic colloids	5
On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character	5
Molecular dynamics study of the scratching property of the tetrahedral amorphous carbon coating on the piston ring	5
Exact analytical solution of time-independent Schrödinger equation for a system consisting of two flat potentials coupled by a rectangular potential	5
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects	5
Quantum calculation of the pressure broadening of H and K lines of Ca + calcium ion in a gaz of ground-	5
Theoretical studies on complexes with ammonia: comparison with H2O complexes: hydrogen bonding	5
Coulomb effect on elastic electron scattering by hydrogen atom and hydrogen-like ions in their metastable 2s state in the 511–770 KeV energy range	5
Quantum description of magnetocaloric effect, thermo-magnetic properties and energy spectra of LiH, TiH, and ScH diatomic molecules under the influence of magnetic and Aharonov-Bohm (AB) flux fields w	5
Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations	5
Electrostatic trapping vibrationally excited Rydberg NO molecules	5
Calculation of the energy of a two-dimensional hydrogen molecule	5
Ground state energy for confined diatomic molecules: case of Morse interaction	5
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	5
Second virial coefficient, Boyle temperature and equation of state of van Hove fluids with a downward concavity attractive parabolic-well	5
Valence band structure of biaxial strained Germanium for hole transport calculation	5
Measurements of air-broadening parameters of water vapour transitions in the 5090–7490 cm−1 spectral region	5
Ultraviolet photoabsorption in the B 3 Σ - − X 3 Σ	5
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities	5
Stability and electronic sensitivity of Cu n M (M = Co, Mn, Pd, Au and V; n  = 3–8) nanoclusters towards HCOOH molecule: a computation	5
Graph neural network with self-attention for material discovery	5
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium	5
Adsorption performance and gas sensing of the Ru atomic catalyst on GaN sheets to transformer oil dissolved gases	5
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO	5
Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity	5
Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine	5
Coil-to-globule collapse of active polymers: a Rouse perspective	5
Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape	4
Pseudo pair potential between protons in dense hydrogen from first principles	4
Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line	4
Noncovalent interactions in model molecular clusters containing the tetrel atoms Si and Ge	4
High temperature transformation, O 2 etching, and passivation of single SiO x nanoparticles: kinetics and optical properties as st	4
Empirical rovibrational energy levels for carbonyl sulphide	4
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	4
Manifestations of the possible thermodynamic origin of supercooled water's anomalies in non-classical vapour nucleation at negative pressures	4
Pair correlations and freezing transitions in a two-dimensional system of tilted axially symmetric quadrupoles	4
Theoretical study on the effect of different positions of -CN group on photophysical properties and forward-reverse ESIPT behaviours of 2,5-bis(benzo[d]thiazol-2-yl)phenol derivatives	4
The ammonia absorption spectrum revisited between 5650 and 6350 cm −1	4
Observation of a volatile astatine hydroxide species in online gas-adsorption thermochromatography experiments	4
Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential	4
An interesting case of symmetry breaking in the absence of symmetry: the bicarbonate radical (HCO3)	4
Identification of the most stable silver cluster ions produced under plasma solution conditions	4
Imaging the elusive C–C bond dissociation channel of photoexcited ethyl radical	4
Theoretical study of the hydrolysis mechanism of β -lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex	4
First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO 4 by graphene surface modification	4
Tuning the structural and electronic properties of GaN nanosheets through metal (M) co-doping (M = Cr, Mn, Fe, Co, Ni, Cu and Zn) to enhance the adsorption and sensing of CO gas	4
The spontaneous emission rate determination of a molecule near a perfect conductive wall	4
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	4
A correct, reversible Trotter splitting for the evolution operator in molecular dynamics simulations of molecular systems with constraints	4
Numerics with coordinate transforms for efficient Brownian dynamics simulations	4
Molecular frames for a symmetry-adapted rotational basis set	4
Theoretical exploring effects of solvent polarity and atomic electronegativity on excited state behaviour for BY4TP fluorophore	4
The evolution of the demixing morphology in quasi 2D water-lutidine mixtures: a fractal dimension analysis	4
Relative energies of increasingly large [ n ]helicenes by means of high-level quantum chemical methods	4
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects	4
Integral equation theories for fluid with very short-range screened Coulomb plus power series interactions	4
Distribution of cage size smooths the transition from diffusive to caging in microrheology	4
On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies	4
Study of the 15N14N18O absorption bands in the 4200–6500 cm−1 region	4
Experimental investigation and molecular simulations of adsorption of MeOH-DMC Azeotrope onto α-Al 2 O 3 (0 0 1) Surface	4
Favourable adsorption and sensing properties of Pd-doped SnSSe monolayer towards H2 and C2H2 in the oil-immersed transformers	4
Molecular Physics Early Career Researcher Prize 2023 winner’s profile	4
Kinetics investigation of propionic acid (CH 3 CH 2 COOH) reactions with OH radicals and Cl atoms in the troposphere and its impli	4
He-tagging spectroscopy of tetracene cations*	4
Molecular Physics Early Career Researcher Prize 2021 winner’s profile	4
Theoretical study on the kinetics of the reactions of hydrogen atom, methyl radical with methanethiol and ethanethiol	4
Effect of antiprotons on hydrogen-like ions in external magnetic fields	4