Molecular Physics

Article	Citations
A scientific biography of Dr. Timothy J. Lee	114
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion	50
Identification of lomustine drug by graphyne-like boron nitride: DFT approach	50
On expected values of some degree based topological descriptors of random Phenylene chains	48
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <	39
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-	38
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)	35
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	32
Tunneling rules for electronic transport in 1-D systems	30
Thermodynamic and radiative properties of TiO in local thermal equilibrium and non-equilibrium conditions	29
Double-Hard-Sphere perturbation theory: a perturbation theory that is less dependent on the value of the hard-sphere diameter	29
The isomerisation of H2XY to HXYH (X, Y = O, S, and Se)*	28
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	27
Theoretical study of the kinetics of F-atom abstraction reactions from F2, CF2(OF)2, CF3OF and SF5OF by CO	26
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion	26
Theoretical investigations on the reaction of ethenol with triplet oxygen atom	25
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +	22
Water at negative pressure: nuclear quantum effects	22
Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?	21
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework	21
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids	19
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation	19
Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study	18
Self-assembly of single species polygons with patchy models in 2D	18
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions	18

High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule	18
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study	18
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	17
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	17
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	17
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev	17
Analysis of the impact of external fields on the energy spectra and thermo-magnetic properties of N2,I2,CO,NO and HCl diatomic molecules	16
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	16
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods	16
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	16
Adsorption properties of radionuclides on BC3: the first principles study	16
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb	15
Localisation of honeycomb rectangular torus	15
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations	15
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach	15
The electronic system (2)2Σ+ and (1)2Π of LiCa	15
Adsorption and hydrophobic action of different surfactants on montmorillonite Na-001 surface: a molecular simulation study	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
Ni-decorated WS 2 -WSe 2 heterostructure as a novel sensing candidate upon C 2 H	14
Aggregation phenomena and regime change in a magnetic cubic particle suspension in an alternating magnetic field via quasi-two-dimensional Brownian dynamics	14
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe	14
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2021 winner’s profile	14
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations	14
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection	13
Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study	13
Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations	13
Studying some networks using topological descriptors and multi-criterion decision making	13
Effect of doping and vacancy defect on the sensitivity of stanene toward HCN	12
Photodissociation study of spatially oriented (R)-3-bromocamphor by the hexapole state selector	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
Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms	12
Theoretical investigations of structural, spectroscopic and electron collision data of acetone	12
Microsolvation of the Be-F bond in complexes of BeF2, BeF3–1, and BeF4–2with nH2O, forn = 1–6	12
Self-assembly and tiling of a prochiral hydrogen-bonded network: bi-isonicotinic acid on coinage metal surfaces	12
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
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction	11
The promotional role of Nd on the catalytic activity and hydrothermal stability of Cu-SAPO-18 catalyst for NH3-SCR reaction	11
DFT investigates the mechanisms of cross-dehydrogenative coupling between heterocycles and acetonitrile	11
Tribute to Oleg S. Vasyutinskii	11
Monte Carlo simulation of the planar discrete double layer for neutrally charged interfaces	11
Reappraisal of the normal ordered Jeziorski-Monkhorst ansatz in the UGA-OSCC theory for a study of IP, EA and EE	11
Carbon doped lead-free perovskite with superior mechanical and thermal stability	11
Micellization of phenothiazine drug and nonionic surfactant TX-165 mixture in different composition and media: surface tension and UV-visible study	11
A remark on hard body fluids: density versus packing fraction and excluded volume	11
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	11
Reverse-degree-based topological indices of fullerene cage networks	11
Expected values of Sombor indices and their entropy measures for graphene	11
Interaction of promethazine hydrochloride with TX-165 in aqueous, NaCl and urea media: a tensiometry and FTIR analysis	11
Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore	11

Interlayer spacing control of boron nitride sheets with hydrated cations	10
Preface to the Special Issue of Molecular Physics in Honour of Professor Wim Ubachs	10
Effects of the fluid–wall interaction on phase transitions in confined fluids	10
The puzzle of rapid hydrogen oxidation on Pt(111)	10
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.	10
Molecular Physics Longuet-Higgins Early Career Researcher Prize 2022 winner’s profile	10
Exploring thermal cluster cumulant approaches for the finite temperature electronic structure problem	10
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	10
Elucidation of the relationship between aggregate structures and magnetorheological properties of a magnetic cubic particle suspension by means of Brownian dynamics simulations	10
Diffusion and viscosity coefficient in Lennard-Jones fluids: excess entropy scaling law	10
Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments	10
Comparative study of external electric field and potential effects on liquid water ions	9
A deep neural network for valence-to-core X-ray emission spectroscopy	9
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy	9
Electron-molecule scattering in a bichromatic elliptically polarised laser field: Plateau structures and two-centre interference minima	9
Quantum chemical study of structure, vibrational spectra and thermodynamic properties of molecular and ionic clusters existing in vapours over strontium dichloride	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
Nematic phases from nearly spherical mesogens: applying the approximate non-conformal (ANC) theory	9
Exploring alternative approaches to improve the convergence pattern in solving the coupled-cluster equations	9
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors	9
Urea methanolysis mechanism: a computational study	9
Optical and biological activities of organic 4-chloroaniline derivative crystals	9
The quasi bound spectrum of H 2	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
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?	9
DFT study on the Ciclopirox anticancer drug interaction with AlN nanostructures: analysed by AIM, UV-Vis and Marcus theory of electron-transfer	9
Searching for highly efficient multifunctional electrocatalysts based on the single metal doped graphitic carbon nitride	9
COVID antiviral drug structures and their edge metric dimension	9
A stimulated Raman loss spectrometer for metrological studies of quadrupole lines of hydrogen isotopologues	8
Influence of π-electron conjugation outside the aromatic ring on the methyl internal rotation of 4-methyl-5-vinylthiazole	8
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold	8
The effect of hydrogen bonding on two-photon absorption in pyrimidine in water clusters	8
Revising the performance of the Landau–Zener surface hopping on some typical one-dimensional nonadiabatic models	8
Critical surface adsorption of confined binary liquids with locally conserved mass and composition	8
On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory	8
Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide	8
Few-body dipole-octopole interactions	8
First-principles investigation on the sensitivity of germanene/graphene heterostructure toward methane gas	8
Electronic absorptions of C5+ detected in the visible through action spectroscopy in a cryogenic trap	8
Signatures of ‘Entanglement Transitions’ in a frustrated 4-spin plaquette system with multi-spin interactions	8
Concentric dual π delocalisation and conflicting aromaticity in bowl-like B 56 cluster: an all-boron analogue of circumbiphenyl C 38	7
Configuration localised states from orthogonal polynomials for effective potentials in 3D systems vs. algebraic DVR approaches	7
Self-chemophoresis in the thin diffuse interface approximation	7
Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species	7
Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor	7
Prediction of the CH 4 -CO 2 mixture properties using SAFT-VR Mie equation of state and molecular dynamics simulations	7
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study	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
Diffusion limited aggregation, resetting and large deviations of Brownian motion	7
Structural analysis of superparamagnetic colloid aggregates confined in spherical cavities under external magnetic field	7
Strain effects on electronic structure and optics of al-Doped monolayer GaS	7
Ion trap study of the isotope exchange in the low-temperature collisions of OD - anions with HD	7
Adsorption of chalcogenide gas by 2H-MoSe2monolayer modified by transition metal	7
First-principles investigations of structural, elastic, electronic, and optical properties of silicon-doped TiO 2 for photovoltaic applications	7
Ab initio coupled cluster study of chemical shifts of X-ray emission lines in solids: pilot applications to ytterbium halides	7
An ab initio study of the electronic structure and spectroscopy of CO + and CS + diatomic cations	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
Correction	7
Edge counts for the auxiliary pair graph within the graphical unitary group approach	7
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent	7
An ab initio journey into the electronic structure of Be 3	7
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	7
Assessment of heat shock protein 90 and epidermal growth factor receptor inhibitory potential of natural compounds from Calophyllum membranaceum and Leonu	7
Solution of the ‘sign problem’ in the path integral Monte Carlo simulations of strongly correlated Fermi systems: thermodynamic properties of helium-3	7
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images	7
Exploring the reduction reaction mechanism of CO2 on graphene-supported metal dimers using density functional theory	6
Energy spectra and expectation values of selected diatomic molecules through the solutions of Klein–Gordon equation with Eckart–Hellmann potential model	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
Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole	6
Fundamental vibrational frequencies of pnictogen ( Pn ) containing linear triatomic anions: OC Pn - and SC	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
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction	6
Equivalence between Wolf and Yukawa non-homogeneous fluids in a gravitational field	6
Restoring permutational invariance in the Jordan–Wigner transformation	6
First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications	6
A systematic study on interplay between intermolecular hydrogen bonding and aromaticity	6
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO	6
Ground state energy for confined diatomic molecules: case of Morse interaction	6

Electrostatic trapping vibrationally excited Rydberg NO molecules	6
Ultraviolet photoabsorption in the B 3 Σ - − X 3 Σ	6
C-doped zigzag blue phosphorene nanoribbons for GMR, rectification behaviour and NDR based devices	6
Partial-wave decomposition of the one-electron properties of the LiH molecule computed with explicitly correlated basis sets	6
Recent advances in relativistic excitation of atomic hydrogen	6
First-principles calculations of hexagonal boron nitride as an electrode material for zinc-ion batteries	6
Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H 2 O-CO	6
Topological study on degree based molecular descriptors of fullerene cages	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
Coil-to-globule collapse of active polymers: a Rouse perspective	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
Valence band structure of biaxial strained Germanium for hole transport calculation	6
Vapour-liquid equilibrium and low-temperature liquid-crystal phase diagram of discotic colloids	6
How well does the Tang-Toennies potential represent the thermodynamic properties of argon?	6
Molecular dynamics study of the scratching property of the tetrahedral amorphous carbon coating on the piston ring	6
Structural characterisation of hydrolysed Cm(III)-EDTA solution species under alkaline conditions: a TRLFS, vibronic side-band and quantum chemical study	6
Performance of Lambda functions in atomic Hartree-Fock calculations	6
3D-structure-attention graph neural network for crystals and materials	6
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations	6
Sweetness and light: computation of the rotational spectra of proto-saccharides	6
Theoretical studies on complexes with ammonia: comparison with H2O complexes: hydrogen bonding	5
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium	5
Topological indices of line graph of transition metal tetra cyano benzene organic network	5
An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy	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
Pair and mediated RET between two chiral molecules	5
Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators	5
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities	5
Laser ionisation detection of O(3Pj) atoms in the VUV; application to photodissociation of O2	5
Graph neural network with self-attention for material discovery	5
Second virial coefficient, Boyle temperature and equation of state of van Hove fluids with a downward concavity attractive parabolic-well	5
Measurements of air-broadening parameters of water vapour transitions in the 5090–7490 cm−1 spectral region	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
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
Generalised Landau–Teller fitting of the vibrational relaxation rates in atom–diatom collisions: O2–Ar system as a case study	5
Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity	5
Vibrationally- and rotationally-resolved photoelectron imaging of cryogenically-cooled SbO 2 –	5
Geometrical, thermochemistry and electronic properties of hydrogenated germanium clusters (GemHn, m = 3–4, n = 0–10) and their anions	5
Adsorption performance and gas sensing of the Ru atomic catalyst on GaN sheets to transformer oil dissolved gases	5
The reaction of methylidyne with methane: role of the quartet electronic state	5
The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins	5
Introduction to the John Stanton special issue	5
The first-principles study of BC3nanosheet as the delivery vehicle for 6-mercaptopurine drug	5
On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids	5
Quantum calculation of the pressure broadening of H and K lines of Ca + calcium ion in a gaz of ground-	5
Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF)	5
Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine	5
Consequences of approximating electron correlation effects	5
Exact analytical solution of time-independent Schrödinger equation for a system consisting of two flat potentials coupled by a rectangular potential	5
The impact of sodium salts on the physicochemical properties of the mixture of tetradecyltrimethylammonium bromide and metformin hydrochloride drug at several temperatures	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
Performance of the spin-component-scaled methods for energy bands	5
Cold CAS ion trap – 22 pole trap with ring electrodes for astrochemistry	5
Effect of Al doping on the electronic structure and optical properties of germanene	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
Synthesis and spectroscopic investigation of N-allyl-N-ethylformamide: computational aspects of DFT, molecular docking and drug-likeness analyses	5
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture	5
Stability and electronic sensitivity of Cu n M (M = Co, Mn, Pd, Au and V; n  = 3–8) nanoclusters towards HCOOH molecule: a computation	5
On prediction of the fractional vibrational energies for diatomic molecules with the improved Tietz potential	5
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions	5
Probing radical versus proton migration in the aniline cation with IRMPD spectroscopy	5
Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects	5
Study of the aggregation, interaction, and thermodynamic properties of the dodecyltrimethylammonium bromide & cefixime trihydrate mixture in sodium salts solution at numerous temperatures	5
HOAX: a hyperparameter optimisation algorithm explorer for neural networks	5
Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations	5
Calculation of the energy of a two-dimensional hydrogen molecule	5
Theoretical investigation on excited state intramolecular proton transfer of 5-hydroxy-6,7,4'-trimethoxyflavone: state specific solvation approach versus linear response	5
Atomistic descriptor optimization using complementary Euclidean and geodesic distance information	5
The micellization of tetradecyltrimethylammonium bromide and cefixime trihydrate mixture: investigation of the effects of sodium-based electrolytes and temperatures on the physico-chemical parameters	4
Noncovalent interactions in model molecular clusters containing the tetrel atoms Si and Ge	4
Numerics with coordinate transforms for efficient Brownian dynamics simulations	4
Effect of antiprotons on hydrogen-like ions in external magnetic fields	4
Theoretical study on the kinetics of the reactions of hydrogen atom, methyl radical with methanethiol and ethanethiol	4
An interesting case of symmetry breaking in the absence of symmetry: the bicarbonate radical (HCO3)	4
Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape	4
Integral equation theories for fluid with very short-range screened Coulomb plus power series interactions	4
Photodissociation dynamics of CO-forming channel of methyl formate at 193 nm: a computational study	4
Rotational spectroscopic characterisation of the [D 2 ,C,S] system: an update from the laboratory and theory	4
High-resolution spectroscopy of the ν 3 antisymmetric C–H stretch of C 2 H 2 +	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
He-tagging spectroscopy of tetracene cations*	4
Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential	4
The ammonia absorption spectrum revisited between 5650 and 6350 cm −1	4
Pseudo pair potential between protons in dense hydrogen from first principles	4
Distribution of cage size smooths the transition from diffusive to caging in microrheology	4
Effect of temperature and composition of mixed solvent media on the interaction of bromocresol Green dye with cetylpyridinium chloride	4
The Zeeman effect in CO+ observed with rotational action spectroscopy	4
The dynamic studies of the C +  + HD reaction using the time-dependent wave packet method	4
Theoretical study of the hydrolysis mechanism of β -lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex	4
Theoretical exploring effects of solvent polarity and atomic electronegativity on excited state behaviour for BY4TP fluorophore	4
The evolution of the demixing morphology in quasi 2D water-lutidine mixtures: a fractal dimension analysis	4
Relative energies of increasingly large [ n ]helicenes by means of high-level quantum chemical methods	4
Imaging the elusive C–C bond dissociation channel of photoexcited ethyl radical	4
Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory	4
Shear response in crystalline models of poly(p-phenylene terephthalamide)	4