Molecular Physics

Article	Citations
Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study	136
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	69
Second-order corrections of orders mα 6 and mα 6 ( m/M ) to t	52
Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo	46
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach	45
π-Stacking isomerism and hydrogen bonding in thiol aggregates: rotational investigation of the phenol···thiophenol heterodimer	44
Identification of lomustine drug by graphyne-like boron nitride: DFT approach	32
Self-assembly of single species polygons with patchy models in 2D	32
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion	32
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)	31
A scientific biography of Dr. Timothy J. Lee	30
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods	27
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-	26
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +	25
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework	25
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <	25
The electronic system (2)2Σ+ and (1)2Π of LiCa	24
Theoretical investigations on the reaction of ethenol with triplet oxygen atom	24
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	24
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation	23
A model study of fluorination in the Simons process: first-principles investigation of CO adsorption on NiF 2 (001) surface	22
Adsorption properties of radionuclides on BC3: the first principles study	21
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	20
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study	20
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb	19

High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	18
Water at negative pressure: nuclear quantum effects	18
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	18
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids	18
On expected values of some degree based topological descriptors of random Phenylene chains	18
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions	18
Predicting power conversion efficiency of dyes in dye-sensitised solar cells	17
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion	17
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations	17
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
High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule	16
Localisation of honeycomb rectangular torus	16
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
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev	15
Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces	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
Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C <	15
Aggregation phenomena and regime change in a magnetic cubic particle suspension in an alternating magnetic field via quasi-two-dimensional Brownian dynamics	15
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection	15
Impacts of hydrotropes on clouding phenomena and physico-chemical parameters coupled with the triton X 100 & promethazine hydrochloride mixture	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
Expected values of Sombor indices and their entropy measures for graphene	13
Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations	13
Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore	13
Adsorption and hydrophobic action of different surfactants on montmorillonite Na-001 surface: a molecular simulation study	13
Quantum propagation using Hagedorn wave packets: generalised scheme	13
A remark on hard body fluids: density versus packing fraction and excluded volume	13
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction	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	12
Energetic competition in the complexation affinity of paracetamol with water and oxalic acid	12
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.	12
Reverse-degree-based topological indices of fullerene cage networks	12
Interlayer spacing control of boron nitride sheets with hydrated cations	12
DFT investigates the mechanisms of cross-dehydrogenative coupling between heterocycles and acetonitrile	12
Studying some networks using topological descriptors and multi-criterion decision making	12
Micellization of phenothiazine drug and nonionic surfactant TX-165 mixture in different composition and media: surface tension and UV-visible study	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
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2022 winner’s profile	11
An ab initio journey into the electronic structure of Be 3	11
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer	11
Interaction of promethazine hydrochloride with TX-165 in aqueous, NaCl and urea media: a tensiometry and FTIR analysis	11
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations	11
Complexes of LiF and LiCl with LiF, LiCl, LiH, HF, HCl, H2, Li2, F2, Cl2, FCl, H2O and NH3. Structures, energies and vibrational frequ	11
Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory	11
Diffusion and viscosity coefficient in Lennard-Jones fluids: excess entropy scaling law	11
Effects of the fluid–wall interaction on phase transitions in confined fluids	11
The quasi bound spectrum of H 2	10
Preface to the Special Issue of Molecular Physics in Honour of Professor Wim Ubachs	10
Adsorption of chalcogenide gas by 2H-MoSe2monolayer modified by transition metal	10

Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions	10
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas	10
Few-body dipole-octopole interactions	10
Optical and biological activities of organic 4-chloroaniline derivative crystals	10
Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide	10
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	10
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	10
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory	10
Rotationally-resolved VUV-photoelectron spectroscopy of silylidyne radical	10
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors	10
First-principles investigations of structural, elastic, electronic, and optical properties of silicon-doped TiO 2 for photovoltaic applications	10
An ab initio study of the electronic structure and spectroscopy of CO + and CS + diatomic cations	10
Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides	9
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold	9
Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments	9
A stimulated Raman loss spectrometer for metrological studies of quadrupole lines of hydrogen isotopologues	9
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 equations	9
Critical surface adsorption of confined binary liquids with locally conserved mass and composition	9
Prediction of the CH 4 -CO 2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations	9
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent	8
Diffusion limited aggregation, resetting and large deviations of Brownian motion	8
Ground and excited S states of three-body systems using a numerical tensor method	8
Valence shell electronically excited states of imidazole and 1-methylimidazole	8
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?	8
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy	8
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study	8
Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem	8
A systematic study on interplay between intermolecular hydrogen bonding and aromaticity	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
Second-order group contribution method for T c , P c	8
The effect of hydrogen bonding on two-photon absorption in pyrimidine in water clusters	8
Molecular simulation and performance analysis of two-point polarisable model of silver	8
Concentric dual π delocalisation and conflicting aromaticity in bowl-like B 56 cluster: an all-boron analogue of circumbiphenyl C 38	8
Recent advances in relativistic excitation of atomic hydrogen	8
Self-chemophoresis in the thin diffuse interface approximation	8
Strain effects on electronic structure and optics of al-Doped monolayer GaS	8
Correction	8
Structural analysis of superparamagnetic colloid aggregates confined in spherical cavities under external magnetic field	8
A deep neural network for valence-to-core X-ray emission spectroscopy	8
COVID antiviral drug structures and their edge metric dimension	8
Computational insights into the structure, interaction, and hydrogen bond dynamics of morpholinium-based amino acid ionic liquids	7
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images	7
Correction	7
Magnetic response of prismane and the triangular prism-like Bi 6 2− and Te 6	7
Topological study on degree based molecular descriptors of fullerene cages	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
Incremental scheme for high level electronic correlation calculations of large molecular clusters	7
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction	7
Molecular Physics Early Career Researcher Prize 2024 winner’s profile	7
Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor	7
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations	7
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries	7
Ion trap study of the isotope exchange in the low-temperature collisions of OD - anions with HD	7
Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators	7
Probing radical versus proton migration in the aniline cation with IRMPD spectroscopy	7
Restoring permutational invariance in the Jordan–Wigner transformation	7
Sweetness and light: computation of the rotational spectra of proto-saccharides	7
Adsorption sensitivity and sensing performance of Au-doped Ti 3 C 2 O 2 gas sensor for fault ch	7
3D-structure-attention graph neural network for crystals and materials	7
Reduced-dimensional quantum dynamic study of the F – +CH3I→FCH3+I – system	7
Understanding the high-resolution spectral signatures of Ar-D 2 O in the 3OD stretch region measured by cavity ringdown absorption spectroscopy	7
Pair and mediated RET between two chiral molecules	7
Electrostatic trapping vibrationally excited Rydberg NO molecules	7
Exploring the reduction reaction mechanism of CO2 on graphene-supported metal dimers using density functional theory	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
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities	6
Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn - and SC	6
Ground state energy for confined diatomic molecules: case of Morse interaction	6
Coil-to-globule collapse of active polymers: a Rouse perspective	6
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	6
Topological indices of line graph of transition metal tetra cyano benzene organic network	6
Quantum calculation of the pressure broadening of H and K lines of Ca + calcium ion in a gaz of ground-	6
Calculation of the energy of a two-dimensional hydrogen molecule	6
Infrared photoionisation of neutral tantalum and tantalum oxide clusters	6
Atmospheric implications of the formation of water – sulphuric acid and water – methanesulfonic acid binary clusters	6
C-doped zigzag blue phosphorene nanoribbons for GMR, rectification behaviour and NDR based devices	6
Cold CAS ion trap – 22 pole trap with ring electrodes for astrochemistry	6
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions	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

Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole	6
Valence band structure of biaxial strained Germanium for hole transport calculation	6
Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses	6
Geometrical, thermochemistry and electronic properties of hydrogenated germanium clusters (GemHn, m = 3–4, n = 0–10) and their anions	6
Vibrationally- and rotationally-resolved photoelectron imaging of cryogenically-cooled SbO 2 –	6
The reaction of methylidyne with methane: role of the quartet electronic state	6
Efficient evaluation of path integrals for equilibrium and dynamical properties via contraction of closed and open chains	6
Vapour-liquid equilibrium and low-temperature liquid-crystal phase diagram of discotic colloids	6
On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids	6
Molecular dynamics study of the scratching property of the tetrahedral amorphous carbon coating on the piston ring	6
Ultraviolet photoabsorption in the B 3 Σ - − X 3 Σ	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
Computational mechanistic insights into homogenous catalytic carbon dioxide (CO 2 ) reduction using aluminium, gallium, and indium-based complexes	6
Attention-based machine learning analysis of Pt–SWNT structure and catalysis	6
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins	6
Copper oxide monolayers as carbon monoxide gas sensors: a density functional theory study	6
Measurements of air-broadening parameters of water vapour transitions in the 5090–7490 cm−1 spectral region	6
How well does the Tang-Toennies potential represent the thermodynamic properties of argon?	6
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture	6
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium	6
Gibbs energies of hydration for lanthanide(IV) and actinide(IV) ions by first principles and ab initio quantum chemical methods	6
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO	6
A multifunctional tris Schiff base: from forensic imaging to in silico COX-2 inhibition	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
Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity	6
Study of the 15N14N18O absorption bands in the 4200–6500 cm−1 region	5
High temperature transformation, O 2 etching, and passivation of single SiO x nanoparticles: kinet	5
Aqueous microdroplet chemistry enables sustainable, scalable synthesis of polyaniline	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
Theoretical study on the spectroscopic and transition properties of phosphorus dimer cation	5
Correction	5
Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method	5
Adsorption performance and gas sensing of the Ru atomic catalyst on GaN sheets to transformer oil dissolved gases	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
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
The feasibility of laser cooling: an investigation of ab initio of 88Sr35Cl including the hyperfine structure	5
Consequences of approximating electron correlation effects	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
HOAX: a hyperparameter optimisation algorithm explorer for neural networks	5
Structural modification in symmetric three-body molecular ions within the Borromean binding regime	5
Graph neural network with self-attention for material discovery	5
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study	5
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres	5
Comparing perturbative and commutator-rank-based truncation schemes in unitary coupled-cluster theory	5
Manifestations of the possible thermodynamic origin of supercooled water's anomalies in non-classical vapour nucleation at negative pressures	5
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	5
Empirical rovibrational energy levels for carbonyl sulphide	5
SI-referenced HCOOH spectroscopy at the sub-ppt level	5
Experimental investigation and molecular simulations of adsorption of MeOH-DMC Azeotrope onto α-Al 2 O 3 (0 0 1) Surface	5
Uncovering excited state behaviours associated with electron-withdrawing CN and electron-donating TPA moieties on SAA derivatives: a theoretical study	5
Relativistic effects are crucial for uranium-phosphorus bonding: a DFT study of cyclopentadienyluranium-phosphine complexes	5
Introduction to the Péter Szalay special issue	5
Performance of the spin-component-scaled methods for energy bands	5
Stability analysis of the Lippmann–Schwinger equation	5
Theoretical investigation on excited state intramolecular proton transfer of 5-hydroxy-6,7,4'-trimethoxyflavone: state specific solvation approach versus linear response	5
Energy decomposition of the ibuprofen-COX-2 interaction using MD and SAPT(DFT) methods	5
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects	5
Effective electrostatic forces between two neutral surfaces with surface charge separation: valence asymmetry and dielectric constant heterogeneity	5
Infrared absorption cross sections of amines	5
Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study	5
Electron ionisation cross sections of CF3Cl and CF2Cl2 molecules	5
Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line	5
The impact of sodium salts on the physicochemical properties of the mixture of tetradecyltrimethylammonium bromide and metformin hydrochloride drug at several temperatures	5
Two state model for the ML-BOP potential	5
Theoretical study on ESIPT mechanism for 5’-amino-2-(2’-hydroxyphenyl) benzimidazole probe in detecting phosgene	5
Pair correlations and freezing transitions in a two-dimensional system of tilted axially symmetric quadrupoles	5
On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies	5
Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations	5
Energies of some halogen molecules for the improved Tietz potential model	5
Atomistic descriptor optimization using complementary Euclidean and geodesic distance information	5
Testing the limitations of harmonic approximation in the determination of Raman intensities	5
First principle investigation on properties of TaSe 2 monolayer as an anode material for Mg and Ca-ion batteries	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
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
Molecular Physics Early Career Researcher Prize 2024 winner’s profile	4
Rotational spectroscopic characterisation of the [D 2 ,C,S] system: an update from the laboratory and theory	4
Structural characterization of nanomaterials C 4 C 8	4
The dynamic studies of the C +  + HD reaction using the time-dependent wave packet method	4
A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds	4
Mathematical analysis of one-dimensional lead sulphide crystal structure using molecular graph theory	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
A theoretical study of the Pd10Sb3 single-atom alloy cluster for CO oxidations	4
Research on the influence of single-crystal germanium cutting parameters based on molecular dynamics	4
On the origin of bonding in metals: lithium as a case study	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
Matching pure and mixture isotherms using an invertible autoencoder	4
Flow-induced orientation transition in charged diblock-copolymer melts	4
Torsional IR spectra of three conformers of the resorcinol molecule	4
Spectroscopy of triatomic [Si, P, O] molecules	4
Frequency stabilisation and SI tracing of mid-infrared quantum-cascade lasers for precision molecular spectroscopy	4