Molecular Physics

Article	Citations
The feasibility of laser cooling: an investigation of ab initio of 88Sr35Cl including the hyperfine structure	118
Prism rather than tetrahedron: low-energy structures for gaseous gold clusters Au 10 (O 2 ) n <	106
Exploring the influence of urea on the proton-transfer reaction in aqueous amine solutions with Raman and ultrasonic relaxation spectroscopy	48
On topological descriptor based heat of formation and entropy measure for actinium(III) fluoride	45
Computational mechanistic insights into hafnium catalyzed CO2 activation and reduction	43
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	36
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	34
An ab initio study on the bonding in H2CO3 and related species	32
Computational investigation on adsorption characteristics of aromatic amine for SiHCl 3 -BCl 3 system	32
Quantum-chemical study of atomic X 30 trefoil knots with X = {H, He, Li, Be, B, C}*	30
Computational aspects of DFT, HOMO-LUMO, PED, molecular docking and basic characterisations of Octadec-9-Enoic Acid (C 18 H 34 O	29
Topological properties, entropies, stabilities and spectra of armchair versus zigzag coronene-like nanoribbons	27
Stability analysis of the Lippmann–Schwinger equation	26
Coulomb explosion dynamics of methoxycarbonylsulfenyl chloride by 3D multimass imaging	25
Stability and electronic properties of V-doped ruthenium nanoclusters and their adsorptive properties towards hydrogen sulphide and serine molecules	22
Introduction to the Péter Szalay special issue	22
Computational studies of HCCCCS isomers	22
Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study	21
FluProCAD: a computational screening workflow for fluorescent protein variants	21
Theoretical prediction of FNgM3–kHk(Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules	20
Finite-size effects of the excess entropy computed from integrating the radial distribution function	20
Nanostructured semiconducting properties of Sn-doped graphene synthesised by the hydrothermal method	19
The electronic system (2)2Σ+ and (1)2Π of LiCa	18
On expected values of some degree based topological descriptors of random Phenylene chains	18
Localisation of honeycomb rectangular torus	17

Energies of some halogen molecules for the improved Tietz potential model	17
DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status ev	17
Electron ionisation cross sections of CF3Cl and CF2Cl2 molecules	17
Lutosław Wolniewicz (1930–2020)	17
Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations	17
Helium II phase: superfluid, supersolid, liquid crystal or spin ice?	16
Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion	16
Experimental investigation and molecular simulations of adsorption of MeOH-DMC Azeotrope onto α-Al 2 O 3 (0 0 1) Surface	15
Adsorption properties of radionuclides on BC3: the first principles study	15
CO gas sensing properties of Pd- and Al-doped zinc oxide nanotubes: a DFT study	15
The electric conductance of dilute sulfuric acid in water: a new theoretical interpretation	15
Identification of lomustine drug by graphyne-like boron nitride: DFT approach	15
A self-consistent systematic optimisation of range-separated hybrid functionals from first principles	14
Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH 5 +	14
Empirical rovibronic energy levels of C 3	14
Extraction of spin-averaged rovibrational transition frequencies in HD + for the determination of fundamental constants	14
Interacting quantum trajectories for particles with spin 1/2	14
Water at negative pressure: nuclear quantum effects	14
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres	14
A combined experimental and computational study on the reaction dynamics of the 1-propynyl (CH 3 CC, X 2 A 1	14
Theoretical explorations about solvent polarity associated excited state proton transfer behaviour for 2-benzoxazol-2-yl-6-triethylsilanylethynyl-phenol fluorophore	14
On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies	13
The variation of the temperature of maximum density of non-polar solutes in water: insights from the pressure change in a constant volume solution process	13
Effect of thienyl group on absorption spectra and excitation energy transfer of eco-friendly organic heterojunction from theoretical methods	13
Monte Carlo simulations of the blinking-checkers model for polyamorphic fluids	13
Theoretical investigation of the spectroscopic properties of diatomic systems: ZnTe, ZnTe+, and ZnTe-	12
Description of electrolytes at high temperatures within the binding mean spherical approximation (BiMSA)	12
Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT st	12
Geometry, absorption and luminescence of small Ar clusters	12
The fewest switches surface hopping as an optimisation problem	12
Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt	12
Editorial	11
Theoretical study of the mechanism of Te (g) + 3F2(g)→TeF6(g)	11
Predicting the physicochemical properties of drugs for the treatment of Parkinson's disease using topological indices and MATLAB programming	11
New light on acetone: a master equation model for gas phase photophysics and photochemistry	11
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule	11
Ab initio study of nitrogen and boron doped dimers	11
A simplified Bixon–Jortner–Plotnikov method for fast calculation of radiationless transfer rates in symmetric molecules	11
Nature of metal–bis( β -diketonate) bonds in TM(acac’) 2 (acac’ = acetylacetonate, hexafluoroacetylacetonate, hexamethylacetylacetonat	11
From the vapour–liquid coexistence region to the supercritical fluid: the van der Waals fluid	11
Unveiling the therapeutic potential of azopyridine derivatives for trypsin inhibition: a DFT and In-Vitro approach	11
Cooperativity and reactivity properties of medium-sized boron clusters: a combined density functional theory and information-theoretic approach study	11
Atmospheric degradation, mechanism and kinetics of ethyl vinyl ketone (CH2=CHCOCH2CH3) initiated by Cl atom: an insight from DFT study	11
Elaborating and regulating ESIPT associated with solvent polarity for the novel 2-(benzo[d]thiazol-2-yl)-4-(9H-diphenylamino-9-yl)phenol fluorophore	10
Interaction of the anionic surfactant aerosol OT (AOT) with six polar solvents: a Born-Oppenheimer molecular dynamics study	10
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions	10
The chemical bonding and adsorption properties of the umbelliform B 6 Fe cluster	10
A theoretical study on behaviours of H 2 on Fe(100) surface under environmental pressure and temperature	10
Beryllium oxide fullerene-like as a highly efficient sensor for formaldehyde: a DFT inspection	10
Conformational analyses of Xanthan gum polymer: experimental, molecular dynamics and quantum mechanical studies	10

Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole	10
A universal formula for the diffusion coefficient of Lennard-Jones fluids	9
Molecular adsorption of butene isomers on hydrogenated fullerite C24 nanosheets based on first-principles study	9
Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterisation, non-covalent interactions and anti-microbial investigation on morpholinium adipate: a combined experimental and DFT	9
Adsorption configurations of furan molecule on Si(100)-2×1 surface by X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure spectra	9
Study of nonadibatic effect on dissociation channels of HCNH – the issue of abundance ratio [HNC]/[HCN] in upper atmosphere revisited	9
Calculation of reaction rate constants from a classical Wigner model based on a Feynman path integral open polymer	9
Effects of magnetic and Aharonov–Bohm flux fields on information entropy with modified Kratzer plus screened Coulomb potential for selected diatomic molecules	9
Improvement of trapping performance of magnetic particles by magnetic multi-poles via Brownian dynamics simulations of magnetic rod-like particles in a Hagen-Poiseuille flow	9
Molecular Physics Early Career Researcher Prize 2023 winner’s profile	9
Tunneling rules for electronic transport in 1-D systems	9
The isomerisation of H2XY to HXYH (X, Y = O, S, and Se)*	9
Experimental and computational analysis of N-methylcytisine alkaloid in solution and  prediction of biological activity by docking calculations	9
Accuracy of the equilibrium structure of sulphur dioxide	9
Uncovering excited state behaviours associated with electron-withdrawing CN and electron-donating TPA moieties on SAA derivatives: a theoretical study	9
Nucleation of multi-species crystals: methane cleatrate hydrates, a playground for classical force models	9
An ab-initio deep neural network potential for accurate large-scale simulations of the muscovite mica-water interface	9
M-Chem: a modular software package for molecular simulation that spans scientific domains	9
High-resolution photoelectron spectroscopy of the very weakly bound MgNe molecule	8
Ion trajectory simulation of linear multipole ion traps for analysis of spatial ion distribution	8
Global modelling of the observed line positions: Dunham coefficients for the ground state of 16OH molecule	8
High-level ab initio composites: thermochemical bond dissociation energies for vanadium species	8
Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation	8
Viscoplastic effects of Newtonian fluids in nanopores: a molecular dynamics study	8
Electron-nuclear quantum dynamics of diatomic molecules: nonadiabatic signatures in molecular spectra	8
Molecular dynamics simulations of liquid ethane up to 298.15 K	8
Thermal gaussian wave packets	8
CF4-n(SO3)n(n = 1–4): a new series of organic superhalogens	8
Testing the limitations of harmonic approximation in the determination of Raman intensities	8
Sub-percent accuracy for the intensity of a near-infrared water line at 10,670 cm−1: experiment and analysis	8
Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics	8
Spin–orbit coupling matrix elements from the explicitly connected expressions of the response functions within the coupled-cluster theory	7
Modelling the solid–liquid–vapour phase behaviour of n -alkanes in a TPT-1 framework	7
Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaBn (n = 1–12) clusters	7
Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method	7
Investigation of first hyper-polarisability molecular switches between enol–keto equilibrium of phenyl benzodifurantrione: a DFT-based computational study	7
The role of aspect ratio and activity on how active nematic defects distribute on toroidal surfaces	7
Interaction of organic pollutants with TiO 2 : a density functional theory study of carboxylic acids on the anatase (101) surface	7
Simulation study of the effect of the potential range interaction on the agglomeration mechanism of colloidal nanoparticles using a particle agglomeration model	7
The super-exchange interaction between single-atom dimers and clusters increases reactive activity for hydrogen evolution reaction	7
Incorporating reduced axis system embedding into ab initio tunnelling-rotation Hamiltonians with curvilinear vibrational Møller–Plesset perturbation theory	7
Interfacial structure within thin films of decane isomers adsorbed on a metal substrate	7
Ultrafast dissociation of nitromethane from the 3p Rydberg state	7
Why are some B 6- n N n H 6	7
Effective electrostatic forces between two neutral surfaces with surface charge separation: valence asymmetry and dielectric constant heterogeneity	7
Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?	7
Influences of alcohol/polyols on interaction of moxifloxacin hydrochloride through cetyltrimethylammonium bromide at numerous temperatures and compositions	7
DFT benchmarking for adsorption energy in wastewater treatment	7
A computational and spectroscopic study of MgCCH (X 2 Σ + ): towards characterizing MgCCH +	7
Two state model for the ML-BOP potential	7
Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis	6
DFT and Monte Carlo simulations of the intermetallic compound MnZnSb	6
Theoretical study on the spectroscopic and transition properties of phosphorus dimer cation	6
Aharonov–Bohm (AB) flux and thermomagnetic properties of Hellmann plus screened Kratzer potential as applied to diatomic molecules using Nikiforov–Uvarov-Functional-Analysis (NUFA) method	6
Study on structures, stabilities, electronic and magnetic properties of zirconium-doped magnesium clusters Zr 2 Mg n	6
Ro-vibrational energy spectra and thermal properties of some diatomic molecules	6
Foreword to the Festschrift in honour of Professor Attila G. Császár: molecules (always) in motion	6
Analysis of the impact of external fields on the energy spectra and thermo-magnetic properties of N2,I2,CO,NO and HCl diatomic molecules	6
Indications for an intermolecular photo-induced excited-state proton transfer of p-nitrophenol in water	6
Theoretical study of the kinetics of F-atom abstraction reactions from F2, CF2(OF)2, CF3OF and SF5OF by CO	6
Algebraic discrete variable representation approach applied to Lennard-Jones and H2 potentials	6
Thermodynamic and radiative properties of TiO in local thermal equilibrium and non-equilibrium conditions	6
A theoretical exploration of the influence of oxygen element on photo-induced behaviours for flavonoid derivatives with Me 2 N substitution	6
Probing the structural, electronic and spectral properties of a NbB20− cluster	6
Pressure-induced structural stability, metallization and optoelectronic properties of transition metal chalcogenide BaTiS 3	6
Study of the 15N14N18O absorption bands in the 4200–6500 cm−1 region	6
Potential parameters and eigen spectra of improved Scarf II potential energy function for diatomic molecules	6
Molecular engineering of the efficiency of new thieno[3,2-b]thiophene-based metal-free dyes owning different donor and π-linkers groups for use in the dye-sensitised solar cells: a quantum chemical st	6
A scientific biography of Dr. Timothy J. Lee	6
A DFT study of µ 4 -Hg bridge compounds	6
Visualization of electron density changes along chemical reaction pathways	6
Theoretical study of the reactions of hydrogen atom with methyl and ethyl hydroperoxides	6
Comparison of Born–Oppenheimer approximation and electron-nuclear correlation	6
Measurements and calculations of air-broadening and shift parameters of water vapour transitions in a wide spectral region	6
Pair correlations and freezing transitions in a two-dimensional system of tilted axially symmetric quadrupoles	6
Hemimicelle formation of semi-fluorocarbon chains at air–water interface: coarse-grained molecular dynamics study with an extension of the SPICA force field	6
Synthesis and characterisation of formohydrazide derivatives as potential antimicrobial agents: molecular docking and DFT studies	6
Potential energy curves for electronic states of the sodium dimer with multireference coupled cluster calculations	6
Algorithmic graph theory for post-processing molecular dynamics trajectories	6
Ab initio interaction potentials of alkali metal (M = Na and K)–rare gas (Rg = He, Ne, Ar, Kr, Xe and Rn) complexes	6

The drug delivery of Ciclopirox anticancer by γ-graphyne and its boron nitride analogue: electronic study via DFT	6
Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line	6
The 130–360 GHz rotational spectrum of syn -2-cyano-1,3-butadiene (C 5 H 5 N) – a molecule of astro	6
Evolution of the structural and electronic properties, and dynamical fluxionality of B2Gen−/0 (n = 3–12) clusters: emergence of B2 unit endohe	6
Combined crossed molecular beams and computational study on the N(2D) + HCCCN(X1Σ+) reaction and implications for extra-terrestrial environments	6
Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives	5
Insights into the structure and growth of Lu-doped germanium clusters: comparing density functional theory calculations with photoelectron spectroscopy experiments	5
Predissociation spectroscopy of cold CN−H2 and CN−D2	5
Intermolecular interactions involving the N-heterocyclic carbene and its heavier analogues C2H4N2X: (X = C, Si, Ge, Sn, Pb) with YH3F (Y = Si, Ge, Sn, Pb)	5
Determining pathways of minimum work: simple examples	5
Effect of doping on suppression of Coulomb explosion in dicationic noble gas clusters	5
Double-Hard-Sphere perturbation theory: a perturbation theory that is less dependent on the value of the hard-sphere diameter	5
Exact solutions for shock waves in polyatomic dilute gases	5
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	5
Heretical thoughts about the present understanding and description of the chemical bond*	5
The evaluation of density and diffusion properties in hydrogen/oxygen mixture modelled by Lennard-Jones fluid	5
Accuracy of projected atomic virtual orbital space in embedding applications	5
High-resolution spectroscopic measurements of cold samples in supersonic beams using a QCL dual-comb spectrometer*	5
Topological indices of lead sulphide using polynomial technique	5
Empirical rovibrational energy levels for carbonyl sulphide	5
A first principle study of the heterogeneous catalysis mechanism of NaCl/KCl powder in suppressing combustion	5
The cosine-sine decomposition with different-orbitals-for-different-spins determinants	5
Application of chromium-silicon cluster for selective removal of arsenic and sulfide from wastewater	5
Structure and dynamics of HD+ in the vicinity of the H+ + D and D+ + H dissociation thresholds: Feshbach resonances and the role of g/u-symmetry breaking	5
Thermodynamic and transport properties of triangular-well fluids from molecular dynamics	5
Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study	5
Correction	5
Double exponential Sinc numerical methods for the two-dimensional time-independent Schrödinger equation	5
High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models	5
An analytic global potential energy surface of the CsH2 system and the dynamic calculations of the H + CsH reaction	5
A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach	5
Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems	5
Probing the REDOX effect of helical tetraspirobenzene on nonlinear optical properties	5
Calculations of atomisation energy and singlet–triplet gap with iterative multireference configuration interaction	5
Theoretical investigations on the reaction of ethenol with triplet oxygen atom	5
The emission spectroscopy of the astrophysically significant B 2 Σ − –X 2 Π system of CD: furth	5
Appraisal of dispersion damping functions for the effective fragment potential method	5
Studying the influence of electron donor-withdraw groups on the photophysical properties of 3-arylthioimidazo[1,2- a ]pyridines: experimental and theoretical study	5
Multireference configuration interaction calculations on the FeS molecule	5
Self-assembly of single species polygons with patchy models in 2D	5
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	5
Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures	5
Insertion products in the reaction of carbonyl oxide Criegee intermediates with acids: Chloro(hydroperoxy)methane formation from reaction of CH2OO with HCl and DCl	5
High resolution FTIR and diode laser spectroscopy of trifluoromethylacetylene and tetrafluoromethane in a supersonic jet expansion	5
One-centre corrected two-electron integrals in inner projection-based integral evaluations	5
General theory of light propagation and triplet generation for studies of spin dynamics and triplet dynamic nuclear polarisation	5
Elasticity of bilayer lipid membranes from their density correlation function	4
The spontaneous emission rate determination of a molecule near a perfect conductive wall	4
Cd-substitution effect on photoexcitation properties of ZnO nanodots surrounded by carbon moiety	4
Comment on ‘Finite size effect on the existence of the liquid–vapour spinodal curve’	4
Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory	4
Microsolvation of the Be-F bond in complexes of BeF2, BeF3–1, and BeF4–2with nH2O, forn = 1–6	4
High-resolution photoelectron spectroscopy of the ground and first excited electronic states of MgKr +	4
Study of thermomagnetic properties of the diatomic particle using hyperbolic function position dependent mass under the external hyperbolic magnetic and AB force	4
Theoretical studies of the reactions of 1,2-Ethanediol with triplet oxygen and hydrogen atoms	4
On the derivations of the Debye–Hückel equations	4
Is it possible to overheat ice? The activated melting of TIP4P/Ice at solid–vapour coexistence.	4
Structural, dynamical and dielectric properties of water in contact with TiO 2 surfaces via molecular-dynamics simulations	4
Insights into the solvent-polarity-associated hydrogen bonding interactions and ESIPT reactions for DBOX fluorophore: a theoretical investigation	4
Stability and activity of PdCu clusters embedded on pyridinic N-doped graphene: a density functional theory investigation	4
Solubility of water in mixtures of (n-alkanes + n-perfluoroalkanes) and in n-perfluoroalkylalkanes: experiments and modelling with the SAFT-γ Mie group-contribution approac	4
Identification of cathinone drug by B24N24 nanocage: a DFT/TDDFT investigation	4
The CNDOL Fockian with the configuration interaction of single excited wave functions to model the exciton properties of large molecular systems for photovoltaic devices	4
Kinetics investigation of propionic acid (CH 3 CH 2 COOH) reactions with OH radicals and Cl atoms in the troposphere and its impli	4
Photoexcitation of brilliant cresyl blue dye in aqueous solution: TD-DFT study	4
3,5-Diethyl-2r,6c-di(4-chlorophenyl)piperidin-4-one picrate: synthesis, spectral, biological, DFT, ADME and molecular docking studies	4
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe	4
Reappraisal of the normal ordered Jeziorski-Monkhorst ansatz in the UGA-OSCC theory for a study of IP, EA and EE	4
Imaging the elusive C–C bond dissociation channel of photoexcited ethyl radical	4
Vibrational magnetism and the strength of magnetic dipole transition within the electric dipole forbidden v2 + v3 absorption band of carbon dioxide	4
Polarisabilities of iterated stockholder atoms	4
Entropy formation of an electrical double layer with divalent off-centre charge cations: Monte Carlo studies	4
A Newtonian algorithm for constant pressure molecular dynamics with periodic boundary conditions	4
Dynamic induction of satellite lines in rotational Raman spectra of liquid hydrogen	4
High temperature transformation, O 2 etching, and passivation of single SiO x nanoparticles: kinetics and optical properties as st	4
The theoretical investigation on properties of paeonol and its isomers	4
Nuclear structure and Breit interaction effects in relativistic molecular electronic structure calculations	4
Ring polymer molecular dynamics in gas-surface reactions: tests on initial sampling and potential energy landscape	4
Design, one-pot novel synthesis of substituted acridine derivatives: DFT, structural characterisation, ADME and anticancer DNA polymerase epsilon molecular docking studies	4
Extreme field calculations for Penning ion traps and corresponding strong laser field scenarios	4
Rational design of novel potential EGFR inhibitors: molecular docking, molecular descriptor and pharmacokinetics studies of piperidin-4-one derivatives	4
Molecular frames for a symmetry-adapted rotational basis set	4
Volumetric and viscometric properties of amino acids in aqueous solutions of various drugs at different temperatures: A review	4
Vapour–liquid coexistence of carvacrol: a molecular simulation study	4
Increasing the cell voltage of a magnesium ion battery with B 24 O 24 anode through encapsulating halides: a DFT study	4
Analysis of different sets of spin-adapted substitution operators in open-shell coupled cluster theory	4
The interaction of methylene with molecular hydrogen: potential energy surface and inelastic collisions	4
The reaction of H + CH 2 O: addition vs. abstraction	4
Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories	4
The promotional role of Nd on the catalytic activity and hydrothermal stability of Cu-SAPO-18 catalyst for NH3-SCR reaction	4
An interesting case of symmetry breaking in the absence of symmetry: the bicarbonate radical (HCO3)	4
A -value revisited: ring flip energy of chair structures in halogenated cyclohexanes by quantum chemical methods	4
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	4
A scale of absolute hardness based on the conjoint action of other properties	4
Chemical potential of an ion in an asymmetric electrolyte within the mean spherical approximation (MSA)	4