Molecular Physics

Article	Citations
The electronic system (2)2Σ+ and (1)2Π of LiCa	120
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	54
Theoretical investigations on the reaction of ethenol with triplet oxygen atom	50
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation	48
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	42
High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule	41
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion	39
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)	34
Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study	31
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions	29
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	28
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	27
Adsorption properties of radionuclides on BC3: the first principles study	26
A scientific biography of Dr. Timothy J. Lee	26
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion	24
Tunneling rules for electronic transport in 1-D systems	22
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb	22
Water at negative pressure: nuclear quantum effects	22
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids	21
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	21
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study	20
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-	19
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods	19
Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?	19
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	19

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations	18
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	18
Localisation of honeycomb rectangular torus	18
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework	18
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <	18
The isomerisation of H2XY to HXYH (X, Y = O, S, and Se)*	17
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +	17
Self-assembly of single species polygons with patchy models in 2D	17
On expected values of some degree based topological descriptors of random Phenylene chains	16
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev	16
Double-Hard-Sphere perturbation theory: a perturbation theory that is less dependent on the value of the hard-sphere diameter	16
Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C 2 H	16
Identification of lomustine drug by graphyne-like boron nitride: DFT approach	16
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach	15
Carbon doped lead-free perovskite with superior mechanical and thermal stability	15
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2021 winner’s profile	15
Photodissociation study of spatially oriented (R)-3-bromocamphor by the hexapole state selector	15
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	15
Adsorption and hydrophobic action of different surfactants on montmorillonite Na-001 surface: a molecular simulation study	14
Effect of doping and vacancy defect on the sensitivity of stanene toward HCN	14
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.	14
Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces	14
Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study	14
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	14
Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms	14
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	14
Aggregation phenomena and regime change in a magnetic cubic particle suspension in an alternating magnetic field via quasi-two-dimensional Brownian dynamics	13
Tribute to Oleg S. Vasyutinskii	13
Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations	12
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe	12
The promotional role of Nd on the catalytic activity and hydrothermal stability of Cu-SAPO-18 catalyst for NH3-SCR reaction	12
Monte Carlo simulation of the planar discrete double layer for neutrally charged interfaces	12
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	12
Reverse-degree-based topological indices of fullerene cage networks	12
Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore	12
A remark on hard body fluids: density versus packing fraction and excluded volume	12
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations	11
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction	11
DFT investigates the mechanisms of cross-dehydrogenative coupling between heterocycles and acetonitrile	11
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection	11
Expected values of Sombor indices and their entropy measures for graphene	11
The puzzle of rapid hydrogen oxidation on Pt(111)	11
Energetic competition in the complexation affinity of paracetamol with water and oxalic acid	11
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture	11
Interaction of promethazine hydrochloride with TX-165 in aqueous, NaCl and urea media: a tensiometry and FTIR analysis	11
Interlayer spacing control of boron nitride sheets with hydrated cations	11
Reappraisal of the normal ordered Jeziorski-Monkhorst ansatz in the UGA-OSCC theory for a study of IP, EA and EE	11
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold	10
The quasi bound spectrum of H 2	10
Searching for highly efficient multifunctional electrocatalysts based on the single metal doped graphitic carbon nitride	10

Comparative study of external electric field and potential effects on liquid water ions	10
Studying some networks using topological descriptors and multi-criterion decision making	10
An ab initio journey into the electronic structure of Be 3	10
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?	10
Effects of the fluid–wall interaction on phase transitions in confined fluids	10
First-principles investigations of structural, elastic, electronic, and optical properties of silicon-doped TiO 2 for photovoltaic applications	10
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer	10
Critical surface adsorption of confined binary liquids with locally conserved mass and composition	10
Micellization of phenothiazine drug and nonionic surfactant TX-165 mixture in different composition and media: surface tension and UV-visible study	10
Elucidation of the relationship between aggregate structures and magnetorheological properties of a magnetic cubic particle suspension by means of Brownian dynamics simulations	10
Quantum chemical study of structure, vibrational spectra and thermodynamic properties of molecular and ionic clusters existing in vapours over strontium dichloride	10
Diffusion and viscosity coefficient in Lennard-Jones fluids: excess entropy scaling law	10
Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions	10
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors	10
Adsorption of chalcogenide gas by 2H-MoSe2monolayer modified by transition metal	10
Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides	9
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas	9
Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole	9
An ab initio study of the electronic structure and spectroscopy of CO + and CS + diatomic cations	9
A deep neural network for valence-to-core X-ray emission spectroscopy	9
The effect of hydrogen bonding on two-photon absorption in pyrimidine in water clusters	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
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	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
Quasi-two-dimensional Brownian dynamics simulations of the regime change in the aggregate structures of cubic haematite particles in a rotating magnetic field	9
Few-body dipole-octopole interactions	9
Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide	8
Electronic absorptions of C5+ detected in the visible through action spectroscopy in a cryogenic trap	8
Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory	8
Revising the performance of the Landau–Zener surface hopping on some typical one-dimensional nonadiabatic models	8
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory	8
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study	8
COVID antiviral drug structures and their edge metric dimension	8
Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem	8
Exploring alternative approaches to improve the convergence pattern in solving the coupled-cluster equations	8
Assessment of heat shock protein 90 and epidermal growth factor receptor inhibitory potential of natural compounds from Calophyllum membranaceum and Leonu	8
Prediction of the CH 4 -CO 2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations	8
A stimulated Raman loss spectrometer for metrological studies of quadrupole lines of hydrogen isotopologues	8
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2022 winner’s profile	8
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy	8
Urea methanolysis mechanism: a computational study	8
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations	7
Optical and biological activities of organic 4-chloroaniline derivative crystals	7
Preface to the Special Issue of Molecular Physics in Honour of Professor Wim Ubachs	7
Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species	7
3D-structure-attention graph neural network for crystals and materials	7
Topological study on degree based molecular descriptors of fullerene cages	7
Equivalence between Wolf and Yukawa non-homogeneous fluids in a gravitational field	7
Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H 2 O-CO	7
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction	7
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent	7
Strain effects on electronic structure and optics of al-Doped monolayer GaS	7
Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH 3 , and methylene, CH 2 , corrected f	7
Valence shell electronically excited states of imidazole and 1-methylimidazole	7
A systematic study on interplay between intermolecular hydrogen bonding and aromaticity	7
Configuration localised states from orthogonal polynomials for effective potentials in 3D systems vs. algebraic DVR approaches	7
Diffusion limited aggregation, resetting and large deviations of Brownian motion	7
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries	7
Concentric dual π delocalisation and conflicting aromaticity in bowl-like B 56 cluster: an all-boron analogue of circumbiphenyl C 38	7
Ion trap study of the isotope exchange in the low-temperature collisions of OD - anions with HD	7
Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments	7
Recent advances in relativistic excitation of atomic hydrogen	7
Ultrafast excited-state dynamics of thin films consisting of helicene-like molecules based on dibenzo[c,h]acridine	7
Adsorption sensitivity and sensing performance of Au-doped Ti 3 C 2 O 2 gas sensor for fault ch	7
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images	7
Structural characterisation of hydrolysed Cm(III)-EDTA solution species under alkaline conditions: a TRLFS, vibronic side-band and quantum chemical study	7
Self-chemophoresis in the thin diffuse interface approximation	7
Performance of Lambda functions in atomic Hartree-Fock calculations	7
Structural analysis of superparamagnetic colloid aggregates confined in spherical cavities under external magnetic field	7
Correction	6
Vapour-liquid equilibrium and low-temperature liquid-crystal phase diagram of discotic colloids	6
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins	6
Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators	6
Atmospheric implications of the formation of water – sulphuric acid and water – methanesulfonic acid binary clusters	6
Introduction to the John Stanton special issue	6
Electrostatic trapping vibrationally excited Rydberg NO molecules	6
How well does the Tang-Toennies potential represent the thermodynamic properties of argon?	6
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta n clusters as an example	6
Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole	6
The first-principles study of BC3nanosheet as the delivery vehicle for 6-mercaptopurine drug	6

An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy	6
Valence band structure of biaxial strained Germanium for hole transport calculation	6
Restoring permutational invariance in the Jordan–Wigner transformation	6
Probing radical versus proton migration in the aniline cation with IRMPD spectroscopy	6
Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn - and SC	6
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities	6
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	6
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO	6
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions	6
C-doped zigzag blue phosphorene nanoribbons for GMR, rectification behaviour and NDR based devices	6
Ground state energy for confined diatomic molecules: case of Morse interaction	6
Sweetness and light: computation of the rotational spectra of proto-saccharides	6
Pair and mediated RET between two chiral molecules	6
Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses	6
Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor	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
Exploring the reduction reaction mechanism of CO2 on graphene-supported metal dimers using density functional theory	6
First principle investigation on properties of TaSe 2 monolayer as an anode material for Mg and Ca-ion batteries	6
Ultraviolet photoabsorption in the B 3 Σ - − X 3 Σ	6
Molecular dynamics study of the scratching property of the tetrahedral amorphous carbon coating on the piston ring	6
Partial-wave decomposition of the one-electron properties of the LiH molecule computed with explicitly correlated basis sets	6
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	6
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	6
Cold CAS ion trap – 22 pole trap with ring electrodes for astrochemistry	6
Stability and electronic sensitivity of Cu n M (M = Co, Mn, Pd, Au and V; n  = 3–8) nanoclusters towards HCOOH molecule: a computation	6
Measurements of air-broadening parameters of water vapour transitions in the 5090–7490 cm−1 spectral region	6
First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications	6
Coil-to-globule collapse of active polymers: a Rouse perspective	6
Testing the limitations of harmonic approximation in the determination of Raman intensities	5
Sub-percent accuracy for the intensity of a near-infrared water line at 10,670 cm−1: experiment and analysis	5
The impact of sodium salts on the physicochemical properties of the mixture of tetradecyltrimethylammonium bromide and metformin hydrochloride drug at several temperatures	5
Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study	5
Geometrical, thermochemistry and electronic properties of hydrogenated germanium clusters (GemHn, m = 3–4, n = 0–10) and their anions	5
Comparing perturbative and commutator-rank-based truncation schemes in unitary coupled-cluster theory	5
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium	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
Adsorption performance and gas sensing of the Ru atomic catalyst on GaN sheets to transformer oil dissolved gases	5
Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity	5
Atomistic descriptor optimization using complementary Euclidean and geodesic distance information	5
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture	5
Second virial coefficient, Boyle temperature and equation of state of van Hove fluids with a downward concavity attractive parabolic-well	5
Effect of Al doping on the electronic structure and optical properties of germanene	5
The reaction of methylidyne with methane: role of the quartet electronic state	5
Theoretical investigation on excited state intramolecular proton transfer of 5-hydroxy-6,7,4'-trimethoxyflavone: state specific solvation approach versus linear response	5
Manifestations of the possible thermodynamic origin of supercooled water's anomalies in non-classical vapour nucleation at negative pressures	5
Performance of the spin-component-scaled methods for energy bands	5
Two state model for the ML-BOP potential	5
Calculation of the energy of a two-dimensional hydrogen molecule	5
Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line	5
Global modelling of the observed line positions for the spectra of ultraviolet bands: Dunham coefficients for the A2Σ+ excited state of the 16OH molecule	5
Calculations of atomisation energy and singlet–triplet gap with iterative multireference configuration interaction	5
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	5
Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations	5
Laser ionisation detection of O(3Pj) atoms in the VUV; application to photodissociation of O2	5
Vibrationally- and rotationally-resolved photoelectron imaging of cryogenically-cooled SbO 2 –	5
Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine	5
Experimental investigation and molecular simulations of adsorption of MeOH-DMC Azeotrope onto α-Al 2 O 3 (0 0 1) Surface	5
Graph neural network with self-attention for material discovery	5
On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids	5
Efficient evaluation of path integrals for equilibrium and dynamical properties via contraction of closed and open chains	5
Electron ionisation cross sections of CF3Cl and CF2Cl2 molecules	5
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	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
Theoretical study of the mechanism of Te (g) + 3F2(g)→TeF6(g)	5
Theoretical study on ESIPT mechanism for 5’-amino-2-(2’-hydroxyphenyl) benzimidazole probe in detecting phosgene	5
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study	5
First-principles interpretation of electron transport through single-molecule junctions using molecular dynamics of electron attached states	5
Structural modification in symmetric three-body molecular ions within the Borromean binding regime	5
Topological indices of line graph of transition metal tetra cyano benzene organic network	5
Study of diffusion coefficients and molecular adsorption laws for the slit-hole coal model under the thermal-gas-liuid coupling effect with hot nitrogen injection	5
Exact analytical solution of time-independent Schrödinger equation for a system consisting of two flat potentials coupled by a rectangular potential	5
Consequences of approximating electron correlation effects	5
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
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects	5
HOAX: a hyperparameter optimisation algorithm explorer for neural networks	5
Quantum calculation of the pressure broadening of H and K lines of Ca + calcium ion in a gaz of ground-	5
Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects	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
Mathematical analysis of one-dimensional lead sulphide crystal structure using molecular graph theory	4
A correct, reversible Trotter splitting for the evolution operator in molecular dynamics simulations of molecular systems with constraints	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
Molecular Physics Early Career Researcher Prize 2023 winner’s profile	4
He-tagging spectroscopy of tetracene cations*	4
Relative energies of increasingly large [ n ]helicenes by means of high-level quantum chemical methods	4
Rotational spectroscopic characterisation of the [D 2 ,C,S] system: an update from the laboratory and theory	4
Observation of a volatile astatine hydroxide species in online gas-adsorption thermochromatography experiments	4
Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation	4
The Zeeman effect in CO+ observed with rotational action spectroscopy	4
The ammonia absorption spectrum revisited between 5650 and 6350 cm −1	4
Dynamics of spontaneous mutations: implications of guanine–cytosine tautomers on chromatin integrity	4
Practical guide to the statistical mechanics of molecular polaritons	4
Photodissociation dynamics of CO-forming channel of methyl formate at 193 nm: a computational study	4
Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential	4
Molecular Physics Early Career Researcher Prize 2021 winner’s profile	4
Theoretical study of the hydrolysis mechanism of β -lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex	4