Physical Chemistry Chemical Physics

Article	Citations
Inside back cover	237
Investigation of the effects on proton relaxation times upon encapsulation in a water-soluble synthetic receptor	210
Designing potentially singlet fission materials with an anti-Kasha behaviour	199
Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex	164
Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se	142
Vibrational and electronic spectra of protonated vanillin: exploring protonation sites and isomerisation	138
Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers	109
Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer	105
Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters	96
Inside back cover	95
Ordered assembly of non-planar vanadyl-tetraphenylporphyrins on ultra-thin iron oxide	86
Vibrational energy transfer in collisions of molecules with metal surfaces	85
Analysis of reduced paramagnetic shifts as an effective tool in NMR spectroscopy	75
Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations	70
A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method	67
Measuring mutual diffusion coefficients in aqueous binary mixtures with unidimensional drying cells	63
Synthesis of heterointerfaces in NiO/SnO2 coated nitrogen-doped graphene for efficient lithium storage	58
Interfacial electronic properties between PtSe2and 2D metal electrodes: a first-principles simulation	53
Hyperpolarization read-out through rapidly rotating fields in the zero- and low-field regime	50
On the concentration polarisation in molten Li salts and borate-based Li ionic liquids	49
First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer	48
The electronic structure of diatomic nickel oxide	45
The effect of an external magnetic field on the interaction of carbon monoxide with hematite	45
Tailoring single-ion magnet properties of coordination polymer C11H18DyN3O9 (Dy-CP) using the radial effective charge model (RECM) and superposition model (	44
Zinc-doped C4N3/BiOBr S-scheme heterostructured hollow spheres for efficient photocatalytic degradation of tetracycline	44

Contents list	43
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities	42
Oncogenic R248W mutation induced conformational perturbation of the p53 core domain and the structural protection by proteomimetic amyloid inhibitor ADH-6	42
Microwave spectroscopic and computational analyses of the phenylacetylene⋯methanol complex: insights into intermolecular interactions	42
Four modifications of the Jahn–Teller effects. The problem of observables: spin–orbit interaction, tunneling splitting, and orientational polarization of solids	41
Molecular photodissociation dynamics revealed by Coulomb explosion imaging	41
Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host–guest systems	41
Dipolar field effects in a solid-state NMR maser pumped by dynamic nuclear polarization	41
Dissociative ionization and Coulomb explosion of CH4 in two-color asymmetric intense laser fields	40
Significance of the RBD mutations in the SARS-CoV-2 omicron: from spike opening to antibody escape and cell attachment	39
Enhancing valley splitting and anomalous valley Hall effect in the V-doped Janus MoSeTe monolayer	38
Correction: Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space	38
Proton conductivity in multi-component ABO4-type oxides	38
Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions	38
Photoinduced formation of a platina-α-lactone – a carbon dioxide complex of platinum. Insights from femtosecond mid-infrared spectroscopy	38
Correction: The effect of particle size on the optical and electronic properties of hydrogenated silicon nanoparticles	37
Back cover	37
Quantum chemical and kinetic study of the reaction between CCl2 and NO2 radicals	37
Effects of GaN substrates of different polarity on the thermal and electronic properties of monolayer MoS2	36
Strain-dependent structural, electronic, mechanical, optical and thermoelectric properties of Sr3NBr3 perovskites for solar cell applications	34
The effect of introducing fluorine doping and sulfur vacancies on SnS2 as the anode electrode of LIBs: a density functional theory study	33
Defect physics investigations in bulk NaBiO3 photocatalyst via Heyd-Scuseria-Ernzerhof hybrid density functional theory calculations	33
Gel polymer electrolytes based on sulfonamide functional polymer nanoparticles for sodium metal batteries	33
The Role of Spatial Arrangement of Aromatic Rings on the Binding of N,N’-Diheteroaryl Guanidine Ligands to the G2C4/G2C4 motif DNA	33
Benzylperoxy radical cation: an exceptionally stable and bound species	32
Singlet fission in carotenoid dimers – the role of the exchange and dipolar interactions	32
Selective sensing of NH3 and NO2 on WSe2 monolayers based on defect concentration regulation	32
High performance humidity sensor based on a graphene oxide–chitosan composite	32
Electronic quenching of sulfur induced by argon collisions	32
Expansion counteraction effect assisted vanadate with rich oxygen vacancies as a high cycling stability cathode for aqueous zinc-ion batteries	32
Emergent superconductivity driven by Van Hove singularity in a Janus Mo2PS monolayer	32
Alloying two-dimensional VSi2N4 to realize an ideal half-metal towards spintronic applications	32
Carbonless DNA	31
Polarisation of water under thermal fields: the effect of the molecular dipole and quadrupole moments	31
Back cover	31
Water interaction with B-site (B = Al, Zr, Nb, and W) doped SrFeO3−δ-based perovskite surfaces for thermochemical water splitting applications	31
A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5	31
A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent	30
Quantum non-Markovianity, quantum coherence and extractable work in a general quantum process	30
N-type silver ammonia-polyethyleneimine/single-walled carbon nanotube composite films with enhanced thermoelectric properties	30
Histone tail electrostatics modulate E2–E3 enzyme dynamics: a gateway to regulate ubiquitination machinery	30
Ba3(BO3)2: the first example of dynamic disorder in a borate crystal	30
Decoupling of ion-transport from polymer segmental relaxation and higher ionic-conductivity in poly(ethylene oxide)/succinonitrile composite-based electrolytes having low lithium salt doping	29
Pressure-dependent kinetics of the o-xylene reaction with OH radicals	29
Two-dimensional AlB4/Al2B2: high-performance Dirac anode materials for sodium-ion batteries	29
Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se)	29
Excited state properties of an A–D–A non-fullerene electron acceptor: a LC-TD-DFTB study	29
Effects of stearyl alcohol monolayer on the structure, dynamics and vibrational sum frequency generation spectroscopy of interfacial water	29
Probing the heterogeneity of molecular level organization of ionic liquids: a comparative study using neutral Nile red and cationic Nile blue sulfate as fluorescent probes for butyrolactam-based proti	28
Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry	28

Prediction of superhard C1+xN1−x compounds with metal-free magnetism and narrow band gaps	28
Pentacycloundecanylidene and pentacycloundecanone – hyperconjugatively stabilized carbene and ketone	28
Quantum study of the rovibrational relaxation of HF by collision with 4He on a new potential energy surface	28
Magnetism of single-doped paramagnetic tin clusters studied using temperature-dependent Stern–Gerlach experiments with enhanced sensitivity: impact of the diamagnetic ligand field and paramagnetic dop	28
Extreme ultraviolet time-resolved photoelectron spectroscopy of adenine, adenosine and adenosine monophosphate in a liquid flat jet	28
Changing the paradigm in modelling the Bray–Liebhafsky oscillatory chemical reaction	27
High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark	27
New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study	27
Energeticvs.entropic stabilization between a Remdesivir analogue and cognate ATP upon binding and insertion into the active site of SARS-CoV-2 RNA dependent RNA polymerase	27
Structural characterisation of α-synuclein–membrane interactions and the resulting aggregation using small angle scattering	27
A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries	27
Development of Pd/In2O3 hybrid nanoclusters to optimize ethanol vapor sensing	27
Aggregation and support effects in the oxidation of fluxional atomic metal clusters. The paradigmatic Cu5 case	26
Δ-Quantum machine-learning for medicinal chemistry	26
Controlling polymorph selection during nucleation by tuning the structure of metallic melts	26
Cytotoxicity of ZnO nanoparticles under dark conditions via oxygen vacancy dependent reactive oxygen species generation	25
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins	25
Branching ratios in the dissociative photoionization of iodomethane by photoelectron photoion coincidence	25
DFT stimulation and experimental insights of chiral Cu(ii)–salen scaffold within the pocket of MWW-zeolite and its catalytic study	25
Efficient photocatalytic hydrogen evolution and CO2reduction by HfSe2/GaAs3and ZrSe2/GaAs3heterostructures with direct Z-schemes	24
Molecular dynamics simulations of proton conducting media containing phosphoric acid	24
Superior thermoelectric properties of ternary chalcogenides CsAg5Q3 (Q = Te, Se) predicted using first-principles calculations	24
Unraveling the effect of particle size of active metals in Ni/MgO on methane activation and carbon growth mechanism	24
Influence of interfacial water and cations on the oxidation of CO at the platinum/ionic liquid interface	24
Interactions of limonene and carvone on titanium dioxide surfaces	24
Influence of the chemical structure of diisocyanate on the electrical and thermal properties of in situ polymerized polyurethane–graphene composite films	24
Ternary nanocomposites of CdS/WO3/g-C3N4 for hydrogen production	24
Tuning of the electronic and photocatalytic properties of Janus WSiGeZ4 (Z = N, P, and As) monolayers via strain engineering	24
An ab initio study on the stability of isolated phosphaalkene synthons	23
Anisotropic fluid flows in black phosphorus nanochannels	23
Systematic Raman spectroscopic study of the complexation of uranyl with fluoride	23
Temperature-dependent work function, thermionic emission and bulk modulus of TiC: a study on the identification of free valence electrons and localized valence electrons and their roles played in carb	23
Front cover	23
Intrinsic bond strength index as a halogen bond interaction energy predictor	23
Understanding the electrochemical properties of Mg-doped Li2MnO3: first-principles calculations	23
Electronic phase transition in bilayer P6mmm borophene	23
Near-infrared absorption and radiative cooling of naphthalene dimers (C10H8)2	23
Detecting chirality in mixtures using nanosecond photoelectron circular dichroism	23
Pressure dependence of superconductivity in alkali-Bi compounds KBi2 and RbBi2	23
The nature of crystal facet effect of TiO2-supported Pd/Pt catalysts on selective hydrogenation of cinnamaldehyde: electron transfer process promoted by interfacial oxygen species	23
Molecular dynamics simulations reliably identify vibrational modes in far-IR spectra of phospholipids	23
Physical and chemical aspects at the interface and in the bulk of CuInSe2-based thin-film photovoltaics	22
Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions	22
Impact of substitution on reactions and stability of one-electron oxidised phenyl sulfonates in aqueous solution	22
Effect of side-chain π–π stacking on the thermal conductivity switching in azobenzene polymers: a molecular dynamics simulation study	22
ReaxFF molecular dynamics of graphene oxide/NaCl aqueous solution interfaces	22
Back cover	22
Two-dimensional monolayer C5-10-16: a metallic carbon allotrope as an anode material for high-performance sodium/potassium-ion batteries	22
An open-source framework for fast-yet-accurate calculation of quantum mechanical features	22
Lattice thermal conductivity of 2D nanomaterials: a simple semi-empirical approach	22
Conjugation length effect on the conducting behavior of single-crystalline oligo(3,4-ethylenedioxythiophene) (nEDOT) radical cation salts	22
Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study	22
Multi-channel photodissociation dynamics of 14N2 in its b′ 1Σ+u(ν = 20) state	21
Coincidence measurements of photodouble ionization of benzene and thiophene	21
Phenanthrene: establishing lower and upper bounds to the binding energy of a very weakly bound anion	21
Influence of ionic liquids on the electronic environment of atomically dispersed Ir on (MgO)(100)	21
Inside front cover	21
Solid phase behavior of mixture systems based on tripalmitoyl glycerol and monounsaturated triacylglycerols forming a molecular compound	21
Anion-binding of a chiral tris(2-aminoethyl)amine-based tripodal thiourea: a spectroscopic and computational study	21
Advances in nanofluidic field-effect transistors: external voltage-controlled solid-state nanochannels for stimulus-responsive ion transport and beyond	21
Contents list	21
Surface plasmon enhancement in different spatial distributions of nanowires and two-dimensional materials	21
Inside front cover	21
Insights from computational analysis: how does the SARS-CoV-2 Delta (B.1.617.2) variant hijack ACE2 more effectively?	21
Multiple 2D crystal structures in bilayered lamellae from the direct self-assembly of 3D systems of soft Janus particles	21
Front cover	21
Back cover	21
Mechanistic understanding of the increased photoactivity of TiO2 nanosheets upon tantalum doping	21
Triphenylboroxine stability under low-energy-electron interactions	21
Design and synthesis of piezochromic materials exploring intermolecular charge transfer: chalconoids bound to thep-sulfonatocalix[6]arene macrocycle	21
Determining the origin of poor electronic conductivity and ultrafast ionic conductivity in Na3V2(PO4)2FO2 based on first principles and ab ini	21
Self-aggregation, H-bonding, and photoresponse in film and solution states of azobenzene containing polyurea	20
Contents list	20
Textural control of ionosilicas by ionic liquid templating	20
Setting the limit for the lateral thermal expansion of layered crystals via helium atom scattering	20
Performance improvement in monolayered SnS2 double-gate field-effect transistors via point defect engineering	20
A new krypton complex – experimental and computational investigation of the krypton sulphur pentafluoride cation, [KrSF5]+, in the gas phase	20
Strain-induced spin-gapless semiconductors and pure thermal spin-current in magnetic black arsenic-phosphorus monolayers	20
Front cover	20
Contents list	20

Surface coverage of alcohols on carbon nanomembranes under ambient conditions	20
Tunable Schottky and ohmic contacts in the Ti2NF2/α-Te van der Waals heterostructure	20
A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders	20
Nonadditive ion effects on the coil–globule equilibrium of PNIPAM: a computer simulation study	20
Spontaneous magnetic merons in a half-metallic Mn2I3Br3 monolayer with easy-plane anisotropy	20
Examining the gas-phase homodimers of 3,3,3-trifluoro-1,2-epoxypropane using quantum chemistry and microwave spectroscopy	20
Giorgio Benedek: an extraordinary scientist and cultured gentleman	20
Back cover	20
High-efficiency photoreduction of CO2 in a low vacuum	20
Improved delivery and competitive adsorption of paclitaxel and mitomycin C anticancer drugs on boron nitride nanoparticles: a molecular dynamics insight	20
Predicted structures and superconductivity of LiYHn (n = 5–10) under high pressure	20
Contents list	20
Seeding the multi-dimensional nonequilibrium pulling for Hamiltonian variation: indirect nonequilibrium free energy simulations at QM levels	19
Spontaneous desorption of protein from self-assembled monolayer (SAM)-coated gold nanoparticles induced by high temperature	19
O-Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation	19
Excited-state properties of organic semiconductor dyes as electrically pumped lasing candidates from new optimally tuned range-separated models	19
Predicted stable electrides in Mg–Al systems under high pressure	19
Catalyst-free CO2 hydrogenation with BH3NH3 in water: DFT mechanistic insights	19
Ionic effects on supramolecular hosts: solvation and counter-ion binding in polar media	19
Violations to the principle of least motion: the shortest path is not always the fastest	19
Molecular reaction and dynamic mechanism of iodate reduction to molecular iodine by nitrogen(iii) in aqueous solution	19
The dynamics of chemically propelled dimer motors on a pinning substrate	19
A path integral molecular dynamics study on the NH4+ rotation in NH4+⋯XH2 (X = Be or Mg) dihydrogen bond systems	19
Back cover	19
Selective CO2 reduction on topological Chern magnet TbMn6Sn6	19
Inside back cover	19
Contents list	19
Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it	19
Back cover	18
Front cover	18
Absolute 13C nuclear magnetic shielding of simple isolated molecules from gas phase measurements	18
Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity	18
Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts	18
Locating the hydrogen atoms in endohedral clusterfullerenes by density functional theory	18
Inside back cover	18
Theoretical exploration on the performance of single and dual-atom Cu catalysts on the CO2 electroreduction process: a DFT study	18
Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties	18
One-step preparation of Co2V2O7: synthesis and application as a Fenton-like catalyst in a gas diffusion electrode	18
A direct approach toward investigating DNA–ligand interactions via surface-enhanced Raman spectroscopy combined with molecular dynamics simulations	18
The potential thermoelectric material Tl3XSe4 (X = V, Ta, Nb): a first-principles study	18
Coincident measurement of photo-ion circular dichroism and photo-electron circular dichroism in 1-phenylethylamine	18
Dynamics of electron ejection on photoionization of trans-stilbene and biphenyl in acetonitrile as observed with femtosecond time-resolved near-IR absorption spectroscopy	18
Dehydrogenation of ammonia–borane to functionalize neutral and Li+-encapsulated C60, C70and C36fullerene cages: a DFT approach	18
A first-principles study of water adsorbed on flat and stepped silver surfaces	18
Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions	18
Front cover	18
Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study	18
Front cover	17
Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2021 issue	17
Protonation and orientation: a computational approach to cocaine diffusion through a model membrane	17
Thermally induced electron–hole dissociation dynamics in quasi-one-dimensional bromo-bridged palladium(iii) Mott-insulator [Pd(en)2Br](Suc-Cn)2·H	17
Nontrivial topological defects of micro-rods immersed in nematics and their phototuning	17
A study of ab initio folding of chignolins using replica-exchange molecular dynamics simulations	17
A spectrophotometric study of the impact of pH and metal-to-ligand ratio on the speciation of the Pu(vi)-oxalate system	17
Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran	17
High performance low dielectric polybenzocyclobutene nanocomposites with organic–inorganic hybrid silicon nanoparticles	17
Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes	17
Back cover	17
Theoretical and experimental study of the microstructure of a metallic melt in an In50Bi50 alloy based on the Wulff cluster model	17
Insights into 2D materials	17
High-field and fast-spinning 1H MAS NMR spectroscopy for the characterization of two-dimensional covalent organic frameworks	17
Impact of the thermal properties of the environment on the hot-band absorption-assisted single-photon upconversion	17
Back cover	17
The primary photo-dissociation dynamics of lactic acid: decarboxylation as CO2 and CO2˙−	17
Contents list	17
Excited-state proton transfer in a 2-aminopyridine dimer: a surface hopping study	17
Quantitative determination of cation–π interactions between metal ions and aromatic groups in aqueous media by a hydrogel Donnan potential method	17
The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases	17
Distinct effects of zwitterionic molecules on ionic solvation in (ethylene oxide)10: a molecular dynamics simulation study	17
Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations	16
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT	16
Effect of Ni atomic fraction on active species of graphene growth on Cu–Ni alloy catalysts: a density functional theory study	16
DNA-mediated dynamic plasmonic nanostructures: assembly, actuation, optical properties, and biological applications	16
Back cover	16
A semiempirical potential for alkali halide diatoms with damped interactions I. Rittner potential	16
Back cover	16
Pseudo-tricolor typed nanobelts and arrays simultaneously endowed with conductive anisotropy, magnetism and white fluorescence	16
Interface-engineering studies on the photoelectric properties and stability of the CsSnI3–SnS heterostructure	16
Nonadiabatic wave packet dynamics and predissociation resonances in sodium hydride	16
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid	16
On the instability of iodides of heavy main group atoms in their higher oxidation state	16
Front cover	16
Movable triple points and Dirac points in centrosymmetric AB2 (A = Cr, Mo; B = Si, Ge) compounds	16
Reactive quenching of NO (A2Σ+) with H2O leads to HONO: a theoretical analysis of the reactive and nonreactive electronic quenching mechanisms	16
Inverse design of molecule–metal nanoparticle systems interacting with light for desired photophysical properties	16
Enhancement of electronic effects at a biomolecule–inorganic interface by multivalent interactions	16
Förster and nanometal surface-energy transfer in CsPbCl3/Yb3+ quantum-cutting multilayer structures	16
Ultrasound-assisted co-precipitation synthesis of GdFeO3 nanoparticles: structure, magnetic and MRI contrast properties	16
Oxygen nonstoichiometry and thermodynamic quantities of Gd and Cu doped misfit-layered calcium cobaltites	16
Relaxation processes in a single crystal of Co(NCS)2(4-methoxypyridine)2 spin chain	16
Probing the electronic structure and hydride occupancy in barium titanium oxyhydride through DFT-assisted solid-state NMR	16
An electrodeposition model with surface relaxation predicts temperature and current effects in compact and dendritic film morphologies	16
Front cover	16
Observation of the triplet energy transfer in orthogonal photoexcited iodinated-BODIPY dimers	16
A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance	16