Molecular Physics

Article	Citations
Self-assembly of single species polygons with patchy models in 2D	138
Identification of lomustine drug by graphyne-like boron nitride: DFT approach	69
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion	52
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)	48
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods	46
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-	33
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework	32
The electronic system (2)2Σ+ and (1)2Π of LiCa	32
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <	32
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	31
Theoretical investigations on the reaction of ethenol with triplet oxygen atom	28
A model study of fluorination in the Simons process: first-principles investigation of CO adsorption on NiF 2 (001) surface	26
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation	26
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	25
Adsorption properties of radionuclides on BC3: the first principles study	25
Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study	25
Second-order corrections of orders mα 6 and mα 6 ( m/M ) to t	25
On expected values of some degree based topological descriptors of random Phenylene chains	24
Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo	24
π-Stacking isomerism and hydrogen bonding in thiol aggregates: rotational investigation of the phenol···thiophenol heterodimer	23
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study	23
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach	20
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions	19
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	19
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion	18

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	18
Predicting power conversion efficiency of dyes in dye-sensitised solar cells	18
Water at negative pressure: nuclear quantum effects	18
Localisation of honeycomb rectangular torus	18
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids	17
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations	17
High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule	17
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	17
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +	16
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	16
A scientific biography of Dr. Timothy J. Lee	16
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev	16
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb	16
Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C <	16
Aggregation phenomena and regime change in a magnetic cubic particle suspension in an alternating magnetic field via quasi-two-dimensional Brownian dynamics	15
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	15
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection	15
Energetic competition in the complexation affinity of paracetamol with water and oxalic acid	15
Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces	15
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2021 winner’s profile	15
Monte Carlo simulation of the planar discrete double layer for neutrally charged interfaces	15
Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore	14
Adsorption and hydrophobic action of different surfactants on montmorillonite Na-001 surface: a molecular simulation study	14
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	14
A remark on hard body fluids: density versus packing fraction and excluded volume	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	13
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction	13
Micellization of phenothiazine drug and nonionic surfactant TX-165 mixture in different composition and media: surface tension and UV-visible study	13
Interlayer spacing control of boron nitride sheets with hydrated cations	13
Expected values of Sombor indices and their entropy measures for graphene	13
Studying some networks using topological descriptors and multi-criterion decision making	13
Theoretical investigation of Push–Pull substituted trans-stilbenes as potential natural chromophores: a DFT and TD-DFT study on charge transfer	12
DFT investigates the mechanisms of cross-dehydrogenative coupling between heterocycles and acetonitrile	12
Quantum propagation using Hagedorn wave packets: generalised scheme	12
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations	12
Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations	12
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.	12
Interaction of promethazine hydrochloride with TX-165 in aqueous, NaCl and urea media: a tensiometry and FTIR analysis	12
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture	12
Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory	11
An ab initio journey into the electronic structure of Be 3	11
Reverse-degree-based topological indices of fullerene cage networks	11
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe	11
CoFiNet: a coarse-to-fine attention network for structure-agnostic materials property prediction	11
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2022 winner’s profile	11
Diffusion and viscosity coefficient in Lennard-Jones fluids: excess entropy scaling law	10
Few-body dipole-octopole interactions	10
Adsorption of chalcogenide gas by 2H-MoSe2monolayer modified by transition metal	10
COVID antiviral drug structures and their edge metric dimension	10
Exploring alternative approaches to improve the convergence pattern in solving the coupled-cluster equations	10

The quasi bound spectrum of H 2	10
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer	10
Preface to the Special Issue of Molecular Physics in Honour of Professor Wim Ubachs	10
Rotationally-resolved VUV-photoelectron spectroscopy of silylidyne radical	10
An ab initio study of the electronic structure and spectroscopy of CO + and CS + diatomic cations	10
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	10
Effects of the fluid–wall interaction on phase transitions in confined fluids	10
Complexes of LiF and LiCl with LiF, LiCl, LiH, HF, HCl, H2, Li2, F2, Cl2, FCl, H2O and NH3. Structures, energies and vibrational frequ	10
Optical and biological activities of organic 4-chloroaniline derivative crystals	10
Prediction of the CH 4 -CO 2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations	10
Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions	10
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold	10
Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem	9
First-principles investigations of structural, elastic, electronic, and optical properties of silicon-doped TiO 2 for photovoltaic applications	9
A stimulated Raman loss spectrometer for metrological studies of quadrupole lines of hydrogen isotopologues	9
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy	9
The effect of hydrogen bonding on two-photon absorption in pyrimidine in water clusters	9
Molecular simulation and performance analysis of two-point polarisable model of silver	9
Concentric dual π delocalisation and conflicting aromaticity in bowl-like B 56 cluster: an all-boron analogue of circumbiphenyl C 38	8
Valence shell electronically excited states of imidazole and 1-methylimidazole	8
Recent advances in relativistic excitation of atomic hydrogen	8
Assessment of heat shock protein 90 and epidermal growth factor receptor inhibitory potential of natural compounds from Calophyllum membranaceum and	8
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors	8
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study	8
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory	8
Structural analysis of superparamagnetic colloid aggregates confined in spherical cavities under external magnetic field	8
Magnetic response of prismane and the triangular prism-like Bi 6 2− and Te 6	8
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?	8
Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments	8
Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide	8
Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides	8
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	8
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent	8
Reduced-dimensional quantum dynamic study of the F – +CH3I→FCH3+I – system	8
A deep neural network for valence-to-core X-ray emission spectroscopy	8
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	8
Critical surface adsorption of confined binary liquids with locally conserved mass and composition	8
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas	8
Topological study on degree based molecular descriptors of fullerene cages	7
A systematic study on interplay between intermolecular hydrogen bonding and aromaticity	7
Molecular Physics Early Career Researcher Prize 2024 winner’s profile	7
Adsorption sensitivity and sensing performance of Au-doped Ti 3 C 2 O 2 gas sensor for fault ch	7
Probing radical versus proton migration in the aniline cation with IRMPD spectroscopy	7
Incremental scheme for high level electronic correlation calculations of large molecular clusters	7
Second-order group contribution method for T c , P c	7
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images	7
Ground and excited S states of three-body systems using a numerical tensor method	7
Correction	7
Diffusion limited aggregation, resetting and large deviations of Brownian motion	7
Understanding the high-resolution spectral signatures of Ar-D 2 O in the 3OD stretch region measured by cavity ringdown absorption spectroscopy	7
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta n clusters as an example	7
Exploring the reduction reaction mechanism of CO2 on graphene-supported metal dimers using density functional theory	7
Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor	7
Restoring permutational invariance in the Jordan–Wigner transformation	7
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries	7
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction	7
Self-chemophoresis in the thin diffuse interface approximation	7
Correction	7
Strain effects on electronic structure and optics of al-Doped monolayer GaS	7
Pair and mediated RET between two chiral molecules	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
Ion trap study of the isotope exchange in the low-temperature collisions of OD - anions with HD	7
Computational insights into the structure, interaction, and hydrogen bond dynamics of morpholinium-based amino acid ionic liquids	7
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations	7
Ground state energy for confined diatomic molecules: case of Morse interaction	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
Cold CAS ion trap – 22 pole trap with ring electrodes for astrochemistry	6
Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity	6
Adsorption performance and gas sensing of the Ru atomic catalyst on GaN sheets to transformer oil dissolved gases	6
Global modelling of the observed line positions for the spectra of ultraviolet bands: Dunham coefficients for the A2Σ+ excited state of the 16OH molecule	6
Copper oxide monolayers as carbon monoxide gas sensors: a density functional theory study	6
Atomistic descriptor optimization using complementary Euclidean and geodesic distance information	6
C-doped zigzag blue phosphorene nanoribbons for GMR, rectification behaviour and NDR based devices	6
On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids	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
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
Vapour-liquid equilibrium and low-temperature liquid-crystal phase diagram of discotic colloids	6
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions	6
Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators	6
Measurements of air-broadening parameters of water vapour transitions in the 5090–7490 cm−1 spectral region	6

A multifunctional tris Schiff base: from forensic imaging to in silico COX-2 inhibition	6
First principle investigation on properties of TaSe 2 monolayer as an anode material for Mg and Ca-ion batteries	6
Relativistic effects are crucial for uranium-phosphorus bonding: a DFT study of cyclopentadienyluranium-phosphine complexes	6
The impact of sodium salts on the physicochemical properties of the mixture of tetradecyltrimethylammonium bromide and metformin hydrochloride drug at several temperatures	6
Ultraviolet photoabsorption in the B 3 Σ - − X 3 Σ	6
Gibbs energies of hydration for lanthanide(IV) and actinide(IV) ions by first principles and ab initio quantum chemical methods	6
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	6
Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn -	6
Attention-based machine learning analysis of Pt–SWNT structure and catalysis	6
Infrared photoionisation of neutral tantalum and tantalum oxide clusters	6
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO	6
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins	6
Electrostatic trapping vibrationally excited Rydberg NO molecules	6
Coil-to-globule collapse of active polymers: a Rouse perspective	6
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium	6
HOAX: a hyperparameter optimisation algorithm explorer for neural networks	6
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	6
Atmospheric implications of the formation of water – sulphuric acid and water – methanesulfonic acid binary clusters	6
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities	6
Molecular dynamics study of the scratching property of the tetrahedral amorphous carbon coating on the piston ring	6
Consequences of approximating electron correlation effects	6
Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses	6
Sweetness and light: computation of the rotational spectra of proto-saccharides	6
Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole	6
Computational mechanistic insights into homogenous catalytic carbon dioxide (CO 2 ) reduction using aluminium, gallium, and indium-based complexes	6
Structural modification in symmetric three-body molecular ions within the Borromean binding regime	5
Aqueous microdroplet chemistry enables sustainable, scalable synthesis of polyaniline	5
Infrared absorption cross sections of amines	5
Comparing perturbative and commutator-rank-based truncation schemes in unitary coupled-cluster theory	5
Geometrical, thermochemistry and electronic properties of hydrogenated germanium clusters (GemHn, m = 3–4, n = 0–10) and their anions	5
Experimental investigation and molecular simulations of adsorption of MeOH-DMC Azeotrope onto α-Al 2 O 3 (0 0 1) Surface	5
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects	5
High temperature transformation, O 2 etching, and passivation of single SiO x nanoparticles: kinet	5
Graph neural network with self-attention for material discovery	5
Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study	5
Two state model for the ML-BOP potential	5
Vibrationally- and rotationally-resolved photoelectron imaging of cryogenically-cooled SbO 2 –	5
Energy decomposition of the ibuprofen-COX-2 interaction using MD and SAPT(DFT) methods	5
The reaction of methylidyne with methane: role of the quartet electronic state	5
Multiple spin order generated by photo-CIDNP hyperpolarisation NMR	5
Performance of the spin-component-scaled methods for energy bands	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
Effective electrostatic forces between two neutral surfaces with surface charge separation: valence asymmetry and dielectric constant heterogeneity	5
First-principles investigation of structural and electronic properties of Ba 2 X(Bi, As)LaO 6 pero	5
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study	5
Manifestations of the possible thermodynamic origin of supercooled water's anomalies in non-classical vapour nucleation at negative pressures	5
Pair correlations and freezing transitions in a two-dimensional system of tilted axially symmetric quadrupoles	5
The feasibility of laser cooling: an investigation of ab initio of 88Sr35Cl including the hyperfine structure	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
The super-exchange interaction between single-atom dimers and clusters increases reactive activity for hydrogen evolution reaction	5
Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine	5
Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study	5
Calculation of the energy of a two-dimensional hydrogen molecule	5
Introduction to the Alexander Vladimirovich Nemukhin special issue	5
Multidimensional tunnelling of molecules aligned by strong electric fields	5
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture	5
Correction	5
Energies of some halogen molecules for the improved Tietz potential model	5
Theoretical study on ESIPT mechanism for 5’-amino-2-(2’-hydroxyphenyl) benzimidazole probe in detecting phosgene	5
Empirical rovibrational energy levels for carbonyl sulphide	5
Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations	5
An ab-initio deep neural network potential for accurate large-scale simulations of the muscovite mica-water interface	5
Uncovering excited state behaviours associated with electron-withdrawing CN and electron-donating TPA moieties on SAA derivatives: a theoretical study	5
Electron ionisation cross sections of CF3Cl and CF2Cl2 molecules	5
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres	5
Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line	5
SI-referenced HCOOH spectroscopy at the sub-ppt level	5
Theoretical study on the spectroscopic and transition properties of phosphorus dimer cation	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
Precision spectroscopy of the A 2 Π← X 2 Σ	5
Second virial coefficient, Boyle temperature and equation of state of van Hove fluids with a downward concavity attractive parabolic-well	5
Introduction to the Péter Szalay special issue	5
Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method	5
Topological indices of line graph of transition metal tetra cyano benzene organic network	5
Quantum calculation of the pressure broadening of H and K lines of Ca + calcium ion in a gaz of ground-	5
Stability analysis of the Lippmann–Schwinger equation	5
Effect of antiprotons on hydrogen-like ions in external magnetic fields	5
Theoretical investigation on excited state intramolecular proton transfer of 5-hydroxy-6,7,4'-trimethoxyflavone: state specific solvation approach versus linear response	5
On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies	5
Efficient evaluation of path integrals for equilibrium and dynamical properties via contraction of closed and open chains	5
Connecting collisional and photofragmentation resonances in the ungerade symmetry states of H 2	5
A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds	4
Self-assembled properties of water cuboids	4
First-principle study on the effects of Li doping and point defects on the photovoltaic properties of InN	4
Structural evolution and electronic properties of the La-doped germanium clusters	4
Foreword	4
Frequency stabilisation and SI tracing of mid-infrared quantum-cascade lasers for precision molecular spectroscopy	4
Theoretical investigation of the mechanical properties of single- and multi-layer CH3NH3XI3 (X = Pb, Sn, Mn) perovskites at various temperatures and pressures	4
Different dissociation mechanisms of polar X-H bonds driven by external force: a multi-parameter quantum chemical analysis	4
Non-relativistic energy spectra of and diatomic molecules confined in a modified Scarf potential via supersymmetric WKB approach	4
The dynamic studies of the C +  + HD reaction using the time-dependent wave packet method	4
Mathematical analysis of one-dimensional lead sulphide crystal structure using molecular graph theory	4
Research on the influence of single-crystal germanium cutting parameters based on molecular dynamics	4
Matching pure and mixture isotherms using an invertible autoencoder	4
Practical guide to the statistical mechanics of molecular polaritons	4