Physical Chemistry Chemical Physics

Article	Citations
Efficient evaluation of electrostatic potential with computerized optimized code	985
Lithium ion battery degradation: what you need to know	475
Ultra-wideband and wide-angle perfect solar energy absorber based on Ti nanorings surface plasmon resonance	234
Thermal tuning of terahertz metamaterial absorber properties based on VO2	231
A four-band and polarization-independent BDS-based tunable absorber with high refractive index sensitivity	207
A switchable terahertz device combining ultra-wideband absorption and ultra-wideband complete reflection	205
Realization of 18.97% theoretical efficiency of 0.9 μm thick c-Si/ZnO heterojunction ultrathin-film solar cells via surface plasmon resonance enhancement	164
Understanding specific ion effects and the Hofmeister series	159
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science	128
Lithium-ion battery degradation: how to model it	125
Sustainable electrode material for high-energy supercapacitor: biomass-derived graphene-like porous carbon with three-dimensional hierarchically ordered ion highways	112
Molecular modelling of compounds used for corrosion inhibition studies: a review	110
Electrocatalytic nitrogen reduction on the transition-metal dimer anchored N-doped graphene: performance prediction and synergetic effect	107
Template-free synthesis of Bi2O2CO3 hierarchical nanotubes self-assembled from ordered nanoplates for promising photocatalytic applications	105
Origins and properties of the tetrel bond	100
Two-channel photonic crystal fiber based on surface plasmon resonance for magnetic field and temperature dual-parameter sensing	98
There is still plenty of room for layer-by-layer assembly for constructing nanoarchitectonics-based materials and devices	92
B-Doped 2D-InSe as a bifunctional catalyst for CO2/CH4separation under the regulation of an external electric field	91
Targeted modifications in ionic liquids – from understanding to design	89
Tunable broadband absorber based on a layered resonant structure with a Dirac semimetal	87
Tunable and switchable multi-functional terahertz metamaterials based on a hybrid vanadium dioxide–graphene integrated configuration	85
Density functional theory study of transition metal single-atoms anchored on graphyne as efficient electrocatalysts for the nitrogen reduction reaction	78
Effects of ion migration and improvement strategies for the operational stability of perovskite solar cells	77
The determination of the HOR/HER reaction mechanism from experimental kinetic data	71
Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning	69

An active tunable terahertz functional metamaterial based on hybrid-graphene vanadium dioxide	68
Three-band perfect absorber with high refractive index sensing based on an active tunable Dirac semimetal	68
Solvent-polarity-dependent conformation and ESIPT behaviors for 2-(benzimidazol-2-yl)-3-hydroxychromone: a novel dynamical mechanism	67
ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets	67
High confidence plasmonic sensor based on photonic crystal fibers with a U-shaped detection channel	65
Theoretical evidence of the spin–valley coupling and valley polarization in two-dimensional MoSi2X4 (X = N, P, and As)	65
A review on two-dimensional materials for chemiresistive- and FET-type gas sensors	64
Design and perspective of amorphous metal nanoparticles from laser synthesis and processing	64
Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study	63
Boosting the photocatalytic hydrogen evolution performance of monolayer C2N coupled with MoSi2N4: density-functional theory calculations	63
Theoretical study on conformational energies of transition metal complexes	58
Surface modification of titanium carbide MXene monolayers (Ti2C and Ti3C2) via chalcogenide and halogenide atoms	58
Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface	58
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy	57
Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption	55
Recent advances in atomic molecular dynamics simulation of intrinsically disordered proteins	55
The π-hole revisited	54
Lifting the lid on the potentiostat: a beginner's guide to understanding electrochemical circuitry and practical operation	54
A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting	54
Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study	52
Recent progress in the development of thermal interface materials: a review	51
Two-dimensional FeTe2 and predicted Janus FeXS (X: Te and Se) monolayers with intrinsic half-metallic character: tunable electronic and magnetic properties via strain and electric fi	51
Phenothiazine functional materials for organic optoelectronic applications	50
Lead-free CsSnCl3 perovskite nanocrystals: rapid synthesis, experimental characterization and DFT simulations	49
Connections between the accuracy of rotational constants and equilibrium molecular structures	48
Recent advances in dendrite-free lithium metal anodes for high-performance batteries	48
Theoretical assessments on the interaction between amino acids and the g-Mg3N2monolayer: dispersion corrected DFT and DFT-MD simulations	48
Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis	48
Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary	47
The pnictogen bond: a quantitative molecular orbital picture	47
Kinetics of photon upconversion by triplet–triplet annihilation: a comprehensive tutorial	47
Electronic, optical and thermoelectric properties of a novel two-dimensional SbXY (X = Se, Te; Y = Br, I) family: ab initio perspective	45
The excited-state dynamics of the radical anions of cyanoanthracenes	45
Twisted BODIPY derivative: intersystem crossing, electron spin polarization and application as a novel photodynamic therapy reagent	44
Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation	44
Review on physical impedance models in modern battery research	44
Recent advances in solution assisted synthesis of transition metal chalcogenides for photo-electrocatalytic hydrogen evolution	44
Origin of the hydrophobicity of sulfur-containing iron surfaces	44
Tripling the reverse electrodialysis power generation in conical nanochannels utilizing soft surfaces	44
Photophysical properties and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18–(CO)n(n= 2, 4, and 6): focusing on the effect of the carbonyl	43
Functional groups in graphene oxide	42
Double layer capacitances analysed with impedance spectroscopy and cyclic voltammetry: validity and limits of the constant phase element parameterization	42
Engineering interface structures for heterojunction photocatalysts	42
Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media	42
Is ethaline a deep eutectic solvent?	42
Learning to fly: thermochemistry of energetic materials by modified thermogravimetric analysis and highly accurate quantum chemical calculations	41
Deep insights into the viscosity of deep eutectic solvents by an XGBoost-based model plus SHapley Additive exPlanation	41
Blue energy generation by the temperature-dependent properties in funnel-shaped soft nanochannels	41
Solvate electrolytes for Li and Na batteries: structures, transport properties, and electrochemistry	41
An ultra-broadband and wide-angle absorber based on a TiN metamaterial for solar harvesting	40

Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions	40
Hydrogen bond donor functionalized poly(ionic liquid)s for efficient synergistic conversion of CO2 to cyclic carbonates	40
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice	39
Connecting chloride solvation with hydration in deep eutectic systems	39
Pickup and reactions of molecules on clusters relevant for atmospheric and interstellar processes	39
Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting	39
Viscosity models for ionic liquids and their mixtures	39
X-ray stability and degradation mechanism of lead halide perovskites and lead halides	39
Current understanding and insights towards protein stabilization and activation in deep eutectic solvents as sustainable solvent media	39
Development of emergent ferroelectric nematic liquid crystals with highly fluorinated and rigid mesogens	39
Rechargeable aqueous zinc–bromine batteries: an overview and future perspectives	39
Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties via an electric field and mechanical strain	38
cis → trans photoisomerisation of azobenzene: a fresh theoretical look	38
Design of a noble-metal-free direct Z-scheme photocatalyst for overall water splitting based on a SnC/SnSSe van der Waals heterostructure	38
Raman spectroscopy and DFT calculations of PEDOT:PSS in a dipolar field	38
Understanding equivalent circuits in perovskite solar cells. Insights from drift-diffusion simulation	38
Clarifying notes on the bonding analysis adopted by the energy decomposition analysis	38
Quantum and classical effects in DNA point mutations: Watson–Crick tautomerism in AT and GC base pairs	38
Solid-state emitters presenting a modular excited-state proton transfer (ESIPT) process: recent advances in dual-state emission and lasing applications	37
Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions	37
Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3	37
Biphenylene monolayer: a novel nonbenzenoid carbon allotrope with potential application as an anode material for high-performance sodium-ion batteries	37
Dielectric confinement for designing compositions and optoelectronic properties of 2D layered hybrid perovskites	37
Molecular mechanisms of resveratrol and EGCG in the inhibition of Aβ42 aggregation and disruption of Aβ42 protofibril: similarities and differences	37
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics	37
Anomalous diffusion, aging, and nonergodicity of scaled Brownian motion with fractional Gaussian noise: overview of related experimental observations and models	36
Dual-band terahertz chiral metasurface absorber with enhanced circular dichroism based on temperature-tunable InSb for sensing applications	36
Noble metal (Ag, Au, Pd and Pt) doped TaS2 monolayer for gas sensing: a first-principles investigation	36
Pentagonal B2C monolayer with extremely high theoretical capacity for Li-/Na-ion batteries	36
Anion effects on Li ion transference number and dynamic ion correlations in glyme–Li salt equimolar mixtures	35
Opportunities and challenges in microwave absorption of nickel–carbon composites	35
Effects of doping high-valence transition metal (V, Nb and Zr) ions on the structure and electrochemical performance of LIB cathode material LiNi0.8Co0.1Mn0.1O2	35
Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease	35
Progress in phase-sensitive sum frequency generation spectroscopy	35
Studying 2D materials with advanced Raman spectroscopy: CARS, SRS and TERS	35
Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study	34
Heterogeneity in hydrophobic deep eutectic solvents: SAXS prepeak and local environments	34
The importance of the bacterial cell wall in uranium(vi) biosorption	34
2D ferroelectric devices: working principles and research progress	33
Salting-in and salting-out effects of short amphiphilic molecules: a balance between specific ion effects and hydrophobicity	33
Blue-AsP monolayer as a promising anode material for lithium- and sodium-ion batteries: a DFT study	33
Ferromagnetic TM2BC (TM = Cr, Mn) monolayers for spintronic devices with high Curie temperature	33
CO2conversion by plasma: how to get efficient CO2conversion and high energy efficiency	33
Challenges in tin perovskite solar cells	33
Triangular boron carbon nitrides: an unexplored family of chromophores with unique properties for photocatalysis and optoelectronics	33
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions	33
α-Cyanostilbene: a multifunctional spectral engineering motif	33
Understanding TADF: a joint experimental and theoretical study of DMAC-TRZ	33
Progress towards machine learning reaction rate constants	32
High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations	32
Controlling the self-assembly of perfluorinated surfactants in aqueous environments	32
Lone pair driven anisotropy in antimony chalcogenide semiconductors	32
Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives	32
Towards bridging the structure gap in heterogeneous catalysis: the impact of defects in dissociative chemisorption of methane on Ir surfaces	32
Two-dimensional layered MSi2N4 (M = Mo, W) as promising thermal management materials: a comparative study	32
Development of a coupled geophysical–geothermal scheme for quantification of hydrates in gas hydrate-bearing permafrost sediments	32
Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II	32
Observation and mechanism of cryo N2 cleavage by a tantalum cluster	32
HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts	32
Structural, magnetic, and magnetocaloric properties of the multiferroic host double perovskite compound Pr2FeCrO6	32
Ordered mesoporous metal oxides for electrochemical applications: correlation between structure, electrical properties and device performance	31
Quantification of cation–cation, anion–anion and cation–anion correlations in Li salt/glyme mixtures by combining very-low-frequency impedance spectroscopy with diffusion and electrophoretic NMR	31
Tracer diffusion coefficients of Li+ ions in c-axis oriented LixCoO2 thin films measured by secondary ion mass spectrometry	31
Non-adiabatic quantum interference in the ultracold Li + LiNa → Li2 + Na reaction	31
Energy storage electrochromic devices in the era of intelligent automation	31
Recent advances in the anti-counterfeiting applications of long persistent phosphors	31
Thermally regenerative electrochemically cycled flow batteries with pH neutral electrolytes for harvesting low-grade heat	31
Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations	31
Monolayer gadolinium halides, GdX2 (X = F, Cl, Br): intrinsic ferrovalley materials with spontaneous spin and valley polarizations	31
New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods	31
Simple and efficient visualization of aromaticity: bond currents calculated from NICS values	31
Path-dependency of energy decomposition analysis & the elusive nature of bonding	31
1′-Ribose cyano substitution allows Remdesivir to effectively inhibit nucleotide addition and proofreading during SARS-CoV-2 viral RNA replication	31
Material properties particularly suited to be measured with helium scattering: selected examples from 2D materials, van der Waals heterostructures, glassy materials, catalytic substrates, topological	31
Molecular simulations on the stability and dynamics of bulk nanobubbles in aqueous environments	30
Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries	30
Extending conceptual DFT to include additional variables: oriented external electric field	30
First-principles investigation of the hydrogen evolution reaction of transition metal phosphides CrP, MnP, FeP, CoP, and NiP	30
Δ-Quantum machine-learning for medicinal chemistry	30
A gold nanoparticle doped flexible substrate for microplastics SERS detection	30

Hydrogen-bond-dominated mechanical stretchability in PVA films: from phenomenological to numerical insights	30
Non-intersecting ring currents in [12]infinitene	30
Metallic VS2/graphene heterostructure as an ultra-high rate and high-specific capacity anode material for Li/Na-ion batteries	30
Electronic and optical properties of hydrogen-terminated biphenylene nanoribbons: a first-principles study	30
Yet another perspective on hole interactions	30
Dynamically controllable multi-switch and slow light based on a pyramid-shaped monolayer graphene metamaterial	30
Nanostructuring and macroscopic behavior of type V deep eutectic solvents based on monoterpenoids	30
Recent trends in covalent functionalization of 2D materials	30
Thermal and photo stability of all inorganic lead halide perovskite nanocrystals	29
A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1−xTexI6 for solar cell application	29
Deep eutectic solvent for spent lithium-ion battery recycling: comparison with inorganic acid leaching	29
Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study	29
Short-range structure, the role of bismuth and property–structure correlations in bismuth borate glasses	29
A charge transfer state induced by strong exciton coupling in a cofacial μ-oxo-bridged porphyrin heterodimer	29
Computational design of a polymorph for 2D III–V orthorhombic monolayers by first principles calculations: excellent anisotropic, electronic and optical properties	29
Theoretical study on an intriguing excited-state proton transfer process induced by weakened intramolecular hydrogen bonds	29
The anisotropy of the internal magnetic field on the central ion is capable of imposing great impact on the quantum tunneling of magnetization of Kramers single-ion magnets	29
Janus PtXO (X = S, Se) monolayers: the visible light driven water splitting photocatalysts with high carrier mobilities	29
Origin of asynchronicity in Diels–Alder reactions	29
Hydrogen-induced tunable electronic and optical properties of a two-dimensional penta-Pt2N4 monolayer	29
Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy	29
On the origin of the inverted singlet–triplet gap of the 5th generation light-emitting molecules	29
Towards a quantitative description of excitonic couplings in photosynthetic pigment–protein complexes: quantum chemistry driven multiscale approaches	29
Ultrafast chirality: the road to efficient chiral measurements	29
Theoretical investigation of a tetrazine based covalent organic framework as a promising anode material for sodium/calcium ion batteries	28
Ultrafast photoinduced dynamics in Prussian blue analogues	28
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space	28
Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?	28
Accelerating atomistic simulations with piecewise machine-learned ab Initio potentials at a classical force field-like cost	28
Designing C6N6/C2N van der Waals heterostructures for photogenerated charge carrier separation	28
Optical reflective metasurfaces enable spin-decoupled OAM and focusing	28
Unveiling the roles of halogen ions in the surface passivation of CsPbI3 perovskite solar cells	28
An overview from simple host–guest systems to progressively complex supramolecular assemblies	28
First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteries	28
An analysis of Schottky barrier in silicene/Ga2SeS heterostructures by employing electric field and strain	28
Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study	28
Fabrication of fullerene-supported La2O3–C60 nanocomposites: dual-functional materials for photocatalysis and supercapacitor electrodes	28
Valley polarization transition driven by biaxial strain in Janus GdClF monolayer	28
Understanding Auger recombination in perovskite solar cells	28
Dual fluorescence of 2-(2′-hydroxyphenyl) benzoxazole derivatives via the branched decays from the upper excited-state	28
Ab initio molecular dynamics calculations on electron ionization induced fragmentations of C4F7N and C5F10O for understanding their decompositions un	28
The high power conversion efficiency of a two-dimensional GeSe/AsP van der Waals heterostructure for solar energy cells	28
Modern multireference methods and their application in transition metal chemistry	28
Reduced electric field and gas temperature effects on chemical product dynamics in air surface dielectric barrier discharges: from macro-physical parameters to micro-chemical mechanisms	28
Water/oil interfacial tension reduction – an interfacial entropy driven process	27
An insight into the reaction mechanism of CO2 photoreduction catalyzed by atomically dispersed Fe atoms supported on graphitic carbon nitride	27
The physical significance of the Kamlet–Taftπ* parameter of ionic liquids	27
Solving the structure of “single-atom” catalysts using machine learning – assisted XANES analysis	27
On the growth regimes of hydrogen bubbles at microelectrodes	27
Electron leakage through heterogeneous LiF on lithium–metal battery anodes	27
Full-dimensional potential energy surface for acetylacetone and tunneling splittings	27
A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure	27
Two Janus Ga2STe monolayers and their electronic, optical, and photocatalytic properties	27
Theoretical and experimental study of peroxy and alkoxy radicals in the NO3-initiated oxidation of isoprene	27
DFT study of hydrogen interaction with transition metal doped graphene for efficient hydrogen storage: effect of d-orbital occupancy and Kubas interaction	27
Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties	27
Dynamics of single hydrogen bubbles at Pt microelectrodes in microgravity	27
A new perspective for evaluating the photoelectric performance of organic–inorganic hybrid perovskites based on the DFT calculations of excited states	27
Mixed formamidinium–methylammonium lead iodide perovskite from first-principles: hydrogen-bonding impact on the electronic properties	27
Reversible photo control of proton chemistry	27
Correlating Bromelain's activity with its structure and active-site dynamics and the medium's physical properties in a hydrated deep eutectic solvent	27
Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique	27
A crystallography-based investigation of weak interactions for drug design against COVID-19	27
Monitoring the active sites for the hydrogen evolution reaction at model carbon surfaces	27
Unveiling the role of 2D monolayer Mn-doped MoS2material: toward an efficient electrocatalyst for H2evolution reaction	27
A DFT-based microkinetic study on methanol synthesis from CO2 hydrogenation over the In2O3 catalyst	26
Ultrafast processes: coordination chemistry and quantum theory	26
Effect of intramolecular charge transfer on nonlinear optical properties of chalcone derivatives: a visual description of the charge transfer process	26
Plasma-assisted defect engineering of N-doped NiCo2O4for efficient oxygen reduction	26
Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series	26
Low thermal conductivity and high performance anisotropic thermoelectric properties of XSe (X = Cu, Ag, Au) monolayers	26
Concentration-induced wettability alteration of nanoscale NaCl solution droplets on the CSH surface	26
Nb2N monolayer as a promising anode material for Li/Na/K/Ca-ion batteries: a DFT calculation	26
Characterisation of magnetic relaxation on extremely long timescales	26
Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain	26
First principles characterisation of bio–nano interface	26
Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations	25
Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study	25
Optimized atomic layer deposition of homogeneous, conductive Al2O3 coatings for high-nickel NCM containing ready-to-use electrodes	25
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials	25
Understanding the evolution of the Raman spectra of molecularly p-doped poly(3-hexylthiophene-2,5-diyl): signatures of polarons and bipolarons	25
Polymer solubility in ionic liquids: dominated by hydrogen bonding	25
Computational discovery of PtS2/GaSe van der Waals heterostructure for solar energy applications	25
Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT	25
Effects of doping on photocatalytic water splitting activities of PtS2/SnS2 van der Waals heterostructures	25
Two-dimensional MX2Y4 systems: ultrahigh carrier transport and excellent hydrogen evolution reaction performances	25
Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory	25
Enhanced sampling without borders: on global biasing functions and how to reweight them	25
Mechanism of zinc ejection by disulfiram in nonstructural protein 5A	25
Hydrated cation–π interactions of π-electrons with hydrated Li+, Na+, and K+ cations	25
The role of coordination strength in solid polymer electrolytes: compositional dependence of transference numbers in the poly(ε-caprolactone)–poly(trimethylene carbonate) system	25
Gas-phase aluminium acetylacetonate decomposition: revision of the current mechanism by VUV synchrotron radiation	25
Giant dielectric response and relaxation behavior in (Tm + Ta) co-doped TiO2 ceramics	25
A cobalt-based metal–organic framework and its derived material as sulfur hosts for aluminum–sulfur batteries with the chemical anchoring effect	25
Electronic and thermal transport in novel carbon-based bilayer with tetragonal rings: a combined study using first-principles and machine learning approach	24