Molecular Physics

Papers
(The TQCC of Molecular Physics is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-08-01 to 2026-08-01.)
ArticleCitations
Self-assembly of single species polygons with patchy models in 2D142
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion69
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)53
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods52
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-46
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework39
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <38
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens33
The electronic system (2)2Σ+ and (1)2Π of LiCa33
Theoretical investigations on the reaction of ethenol with triplet oxygen atom33
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation30
Second-order corrections of orders 6 and 6 ( m/M ) to t28
On expected values of some degree based topological descriptors of random Phenylene chains27
Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo27
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study25
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach25
π-Stacking isomerism and hydrogen bonding in thiol aggregates: rotational investigation of the phenol···thiophenol heterodimer25
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion24
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*24
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions24
Predicting power conversion efficiency of dyes in dye-sensitised solar cells23
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev21
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 bond21
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids20
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb20
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule19
High resolution gigahertz spectroscopy of the dichlorofluorophosphane isotopomers PF 35 Cl 2 , PF 19
Water at negative pressure: nuclear quantum effects18
High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule18
Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study18
A scientific biography of Dr. Timothy J. Lee18
Identification of lomustine drug by graphyne-like boron nitride: DFT approach17
Localisation of honeycomb rectangular torus17
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +17
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations17
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 and16
A model study of fluorination in the Simons process: first-principles investigation of CO adsorption on NiF 2 (001) surface16
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2021 winner’s profile16
Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C <16
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 protea16
Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore15
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 gas15
Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces15
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 studies15
Monte Carlo simulation of the planar discrete double layer for neutrally charged interfaces15
Energetic competition in the complexation affinity of paracetamol with water and oxalic acid15
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection15
Micellization of phenothiazine drug and nonionic surfactant TX-165 mixture in different composition and media: surface tension and UV-visible study14
Adsorption and hydrophobic action of different surfactants on montmorillonite Na-001 surface: a molecular simulation study14
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture13
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 study13
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations13
Quantum propagation using Hagedorn wave packets: generalised scheme13
Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations13
Studying some networks using topological descriptors and multi-criterion decision making13
Theoretical investigation of Push–Pull substituted trans-stilbenes as potential natural chromophores: a DFT and TD-DFT study on charge transfer12
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.12
CoFiNet: a coarse-to-fine attention network for structure-agnostic materials property prediction12
Preface to special issue: The beauty of accurate molecular quantum mechanics, a Festschrift in honour of Zlatko Bačić12
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe 12
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction12
Diffusion and viscosity coefficient in Lennard-Jones fluids: excess entropy scaling law11
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2022 winner’s profile11
Interaction of promethazine hydrochloride with TX-165 in aqueous, NaCl and urea media: a tensiometry and FTIR analysis11
Effects of the fluid–wall interaction on phase transitions in confined fluids11
Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory11
Reverse-degree-based topological indices of fullerene cage networks11
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer11
An ab initio journey into the electronic structure of Be 311
A remark on hard body fluids: density versus packing fraction and excluded volume11
Expected values of Sombor indices and their entropy measures for graphene11
Few-body dipole-octopole interactions10
Rotationally-resolved VUV-photoelectron spectroscopy of silylidyne radical10
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, a10
Preface to the Special Issue of Molecular Physics in Honour of Professor Wim Ubachs10
The quasi bound spectrum of H 210
Adsorption of chalcogenide gas by 2H-MoSe2monolayer modified by transition metal10
Optical and biological activities of organic 4-chloroaniline derivative crystals10
Complexes of LiF and LiCl with LiF, LiCl, LiH, HF, HCl, H2, Li2, F2, Cl2, FCl, H2O and NH3. Structures, energies and vibrational frequ10
A stimulated Raman loss spectrometer for metrological studies of quadrupole lines of hydrogen isotopologues10
The effect of hydrogen bonding on two-photon absorption in pyrimidine in water clusters9
Assessment of heat shock protein 90 and epidermal growth factor receptor inhibitory potential of natural compounds from Calophyllum membranaceum and 9
Exploring alternative approaches to improve the convergence pattern in solving the coupled-cluster equations9
First-principles investigations of structural, elastic, electronic, and optical properties of silicon-doped TiO 2 for photovoltaic applications9
Molecular simulation and performance analysis of two-point polarisable model of silver9
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold9
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas9
Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem9
Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions9
Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments8
Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide8
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory8
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy8
A deep neural network for valence-to-core X-ray emission spectroscopy8
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent8
Recent advances in relativistic excitation of atomic hydrogen8
COVID antiviral drug structures and their edge metric dimension8
Critical surface adsorption of confined binary liquids with locally conserved mass and composition8
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?8
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study8
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-methylimidazole8
Integral equation investigation of the onset of clustering in low density fluids with competing interactions8
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors8
An ab initio study of the electronic structure and spectroscopy of CO + and CS + diatomic cations8
Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides8
Prediction of the CH 4 -CO 2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations8
Structural analysis of superparamagnetic colloid aggregates confined in spherical cavities under external magnetic field8
Reduced-dimensional quantum dynamic study of the F +CH3I→FCH3+I system8
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 7
Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor7
Computational insights into the structure, interaction, and hydrogen bond dynamics of morpholinium-based amino acid ionic liquids7
Ground and excited S states of three-body systems using a numerical tensor method7
Correction7
Correction7
Second-order group contribution method for T c , P c 7
Diffusion limited aggregation, resetting and large deviations of Brownian motion7
Restoring permutational invariance in the Jordan–Wigner transformation7
Incremental scheme for high level electronic correlation calculations of large molecular clusters7
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images7
A systematic study on interplay between intermolecular hydrogen bonding and aromaticity7
Self-chemophoresis in the thin diffuse interface approximation7
Adsorption sensitivity and sensing performance of Au-doped Ti 3 C 2 O 2 gas sensor for fault ch7
Strain effects on electronic structure and optics of al-Doped monolayer GaS7
Magnetic response of prismane and the triangular prism-like Bi 6 2− and Te 6 7
Ion trap study of the isotope exchange in the low-temperature collisions of OD - anions with HD7
Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H 2 O-CO7
Understanding the high-resolution spectral signatures of Ar-D 2 O in the 3OD stretch region measured by cavity ringdown absorption spectroscopy7
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries7
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction7
Molecular Physics Early Career Researcher Prize 2024 winner’s profile7
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations7
Topological study on degree based molecular descriptors of fullerene cages7
First principle investigation on properties of TaSe 2 monolayer as an anode material for Mg and Ca-ion batteries6
Stability and electronic sensitivity of Cu n M (M = Co, Mn, Pd, Au and V; n  = 3–8) nanoclusters towards HCOOH molecule: a computation6
The reaction of methylidyne with methane: role of the quartet electronic state6
Infrared absorption cross sections of amines6
Measurements of air-broadening parameters of water vapour transitions in the 5090–7490 cm−1 spectral region6
Consequences of approximating electron correlation effects6
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO6
C-doped zigzag blue phosphorene nanoribbons for GMR, rectification behaviour and NDR based devices6
Cold CAS ion trap – 22 pole trap with ring electrodes for astrochemistry6
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins6
Coulomb effect on elastic electron scattering by hydrogen atom and hydrogen-like ions in their metastable 2s state in the 511–770 KeV energy range6
Probing radical versus proton migration in the aniline cation with IRMPD spectroscopy6
Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn -6
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential6
Topological indices of line graph of transition metal tetra cyano benzene organic network6
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium6
HOAX: a hyperparameter optimisation algorithm explorer for neural networks6
Copper oxide monolayers as carbon monoxide gas sensors: a density functional theory study6
Theoretical investigation on excited state intramolecular proton transfer of 5-hydroxy-6,7,4'-trimethoxyflavone: state specific solvation approach versus linear response6
Infrared photoionisation of neutral tantalum and tantalum oxide clusters6
Vapour-liquid equilibrium and low-temperature liquid-crystal phase diagram of discotic colloids6
On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids6
Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole6
Global modelling of the observed line positions for the spectra of ultraviolet bands: Dunham coefficients for the A2Σ+ excited state of the 16OH molecule6
A multifunctional tris Schiff base: from forensic imaging to in silico COX-2 inhibition6
Ground state energy for confined diatomic molecules: case of Morse interaction6
Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses6
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta n clusters as an example6
Atmospheric implications of the formation of water – sulphuric acid and water – methanesulfonic acid binary clusters6
Electrostatic trapping vibrationally excited Rydberg NO molecules6
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture6
Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity6
Adsorption performance and gas sensing of the Ru atomic catalyst on GaN sheets to transformer oil dissolved gases6
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions6
Theoretical study on ESIPT mechanism for 5’-amino-2-(2’-hydroxyphenyl) benzimidazole probe in detecting phosgene6
Atomistic descriptor optimization using complementary Euclidean and geodesic distance information6
Ultraviolet photoabsorption in the B 3 Σ -X 3 Σ 6
Coil-to-globule collapse of active polymers: a Rouse perspective6
Sweetness and light: computation of the rotational spectra of proto-saccharides6
Computational mechanistic insights into homogenous catalytic carbon dioxide (CO 2 ) reduction using aluminium, gallium, and indium-based complexes6
Attention-based machine learning analysis of Pt–SWNT structure and catalysis6
Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators6
Molecular dynamics study of the scratching property of the tetrahedral amorphous carbon coating on the piston ring6
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities6
Calculation of the energy of a two-dimensional hydrogen molecule6
Geometrical, thermochemistry and electronic properties of hydrogenated germanium clusters (GemHn, m = 3–4, n = 0–10) and their anions6
Quantum calculation of the pressure broadening of H and K lines of Ca + calcium ion in a gaz of ground-6
High temperature transformation, O 2 etching, and passivation of single SiO x nanoparticles: kinet5
Noncovalent interactions in model molecular clusters containing the tetrel atoms Si and Ge5
Introduction to the Alexander Vladimirovich Nemukhin special issue5
Observation of a volatile astatine hydroxide species in online gas-adsorption thermochromatography experiments5
SI-referenced HCOOH spectroscopy at the sub-ppt level5
Multidimensional tunnelling of molecules aligned by strong electric fields5
Efficient evaluation of path integrals for equilibrium and dynamical properties via contraction of closed and open chains5
Uncovering excited state behaviours associated with electron-withdrawing CN and electron-donating TPA moieties on SAA derivatives: a theoretical study5
Empirical rovibrational energy levels for carbonyl sulphide5
Correction5
Manifestations of the possible thermodynamic origin of supercooled water's anomalies in non-classical vapour nucleation at negative pressures5
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects5
Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method5
Connecting collisional and photofragmentation resonances in the ungerade symmetry states of H 25
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study5
An interesting case of symmetry breaking in the absence of symmetry: the bicarbonate radical (HCO3)5
Energy decomposition of the ibuprofen-COX-2 interaction using MD and SAPT(DFT) methods5
The evolution of the demixing morphology in quasi 2D water-lutidine mixtures: a fractal dimension analysis5
Graph neural network with self-attention for material discovery5
A correct, reversible Trotter splitting for the evolution operator in molecular dynamics simulations of molecular systems with constraints5
Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study5
Theoretical study of the hydrolysis mechanism of β -lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex5
The super-exchange interaction between single-atom dimers and clusters increases reactive activity for hydrogen evolution reaction5
Dynamics of spontaneous mutations: implications of guanine–cytosine tautomers on chromatin integrity5
Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations5
Comparing perturbative and commutator-rank-based truncation schemes in unitary coupled-cluster theory5
Vibrationally- and rotationally-resolved photoelectron imaging of cryogenically-cooled SbO 2 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 gas5
First-principles investigation of structural and electronic properties of Ba 2 X(Bi, As)LaO 6 pero5
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 w5
Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study5
Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine5
Gibbs energies of hydration for lanthanide(IV) and actinide(IV) ions by first principles and ab initio quantum chemical methods5
Experimental investigation and molecular simulations of adsorption of MeOH-DMC Azeotrope onto α-Al 2 O 3 (0 0 1) Surface5
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres5
3,5-Diethyl-2r,6c-di(4-chlorophenyl)piperidin-4-one picrate: synthesis, spectral, biological, DFT, ADME and molecular docking studies5
The feasibility of laser cooling: an investigation of ab initio of 88Sr35Cl including the hyperfine structure5
Molecular Physics Early Career Researcher Prize 2023 winner’s profile5
Precision spectroscopy of the A 2 Π← X 2 Σ 5
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 derivatives5
Pair correlations and freezing transitions in a two-dimensional system of tilted axially symmetric quadrupoles5
Kinetics investigation of propionic acid (CH 3 CH 2 COOH) reactions with OH radicals and Cl atoms in the troposphere and its impli5
Relativistic effects are crucial for uranium-phosphorus bonding: a DFT study of cyclopentadienyluranium-phosphine complexes5
Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line5
Electronic structure and adsorption behaviour of heavy-metal dithiocarbamate complexes on iron oxides: a DFT study toward water remediation5
An ab-initio deep neural network potential for accurate large-scale simulations of the muscovite mica-water interface5
On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies5
Performance of the spin-component-scaled methods for energy bands5
Aqueous microdroplet chemistry enables sustainable, scalable synthesis of polyaniline5
Understanding the surface tension reduction of the water/air interface due to the synergistic effect of the SDS-CTAB mixture: A molecular dynamics simulation study5
Second virial coefficient, Boyle temperature and equation of state of van Hove fluids with a downward concavity attractive parabolic-well5
Two state model for the ML-BOP potential5
Theoretical study on the spectroscopic and transition properties of phosphorus dimer cation5
Structural modification in symmetric three-body molecular ions within the Borromean binding regime5
Distribution of cage size smooths the transition from diffusive to caging in microrheology5
Introduction to the Péter Szalay special issue5
Molecular Physics Early Career Researcher Prize 2021 winner’s profile5
Molecular Physics Early Career Researcher Prize 2024 winner’s profile4
Closed-form expressions for unitaries of spin-adapted fermionic operators4
Synergistic in-silico investigation of amide-functionalised aminomethylferrocene: a promising antiproliferative agent, DFT, molecular docking and molecul4
Channel-specific core-valence projectors for determining partial Auger decay widths4
Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine)4
First-principle study on the effects of Li doping and point defects on the photovoltaic properties of InN4
Computational investigation of hydrazone derivatives as potential COVID-19 receptor inhibitors: DFT analysis, molecular docking, dynamics simulations, topological indices and ADMET profiling4
Non-relativistic energy spectra of and diatomic molecules confined in a modified Scarf potential via supersymmetric WKB approach4
Foreword4
Lamb-dip spectroscopy of HD at cryogenic temperatures down to 12 K4
Molecular insights into the impact of nanotube confinement on protein α-helical structures4
Transverse electric field gating of electronic transport through a doped benzene island4
Frequency stabilisation and SI tracing of mid-infrared quantum-cascade lasers for precision molecular spectroscopy4
0.37222695350647