Physical Chemistry Chemical Physics

Article	Citations
Efficient evaluation of electrostatic potential with computerized optimized code	678
Lithium ion battery degradation: what you need to know	340
Ultra-wideband and wide-angle perfect solar energy absorber based on Ti nanorings surface plasmon resonance	221
Thermal tuning of terahertz metamaterial absorber properties based on VO2	199
A four-band and polarization-independent BDS-based tunable absorber with high refractive index sensitivity	191
A switchable terahertz device combining ultra-wideband absorption and ultra-wideband complete reflection	189
Realization of 18.97% theoretical efficiency of 0.9 μm thick c-Si/ZnO heterojunction ultrathin-film solar cells via surface plasmon resonance enhancement	156
Understanding specific ion effects and the Hofmeister series	103
Template-free synthesis of Bi2O2CO3 hierarchical nanotubes self-assembled from ordered nanoplates for promising photocatalytic applications	100
Sustainable electrode material for high-energy supercapacitor: biomass-derived graphene-like porous carbon with three-dimensional hierarchically ordered ion highways	98
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science	93
Electrocatalytic nitrogen reduction on the transition-metal dimer anchored N-doped graphene: performance prediction and synergetic effect	90
B-Doped 2D-InSe as a bifunctional catalyst for CO2/CH4separation under the regulation of an external electric field	90
Origins and properties of the tetrel bond	88
Molecular modelling of compounds used for corrosion inhibition studies: a review	80
Two-channel photonic crystal fiber based on surface plasmon resonance for magnetic field and temperature dual-parameter sensing	77
Lithium-ion battery degradation: how to model it	77
There is still plenty of room for layer-by-layer assembly for constructing nanoarchitectonics-based materials and devices	74
Tunable and switchable multi-functional terahertz metamaterials based on a hybrid vanadium dioxide–graphene integrated configuration	72
Targeted modifications in ionic liquids – from understanding to design	72
Density functional theory study of transition metal single-atoms anchored on graphyne as efficient electrocatalysts for the nitrogen reduction reaction	69
Effects of ion migration and improvement strategies for the operational stability of perovskite solar cells	68
Three-band perfect absorber with high refractive index sensing based on an active tunable Dirac semimetal	62
ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets	55
Tunable broadband absorber based on a layered resonant structure with a Dirac semimetal	55

Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study	54
The determination of the HOR/HER reaction mechanism from experimental kinetic data	54
Theoretical evidence of the spin–valley coupling and valley polarization in two-dimensional MoSi2X4 (X = N, P, and As)	53
Theoretical study on conformational energies of transition metal complexes	53
Surface modification of titanium carbide MXene monolayers (Ti2C and Ti3C2) via chalcogenide and halogenide atoms	52
Design and perspective of amorphous metal nanoparticles from laser synthesis and processing	52
A review on two-dimensional materials for chemiresistive- and FET-type gas sensors	51
Boosting the photocatalytic hydrogen evolution performance of monolayer C2N coupled with MoSi2N4: density-functional theory calculations	50
Solvent-polarity-dependent conformation and ESIPT behaviors for 2-(benzimidazol-2-yl)-3-hydroxychromone: a novel dynamical mechanism	50
Easy and fast prediction of green solvents for small molecule donor-based organic solar cells through machine learning	50
High confidence plasmonic sensor based on photonic crystal fibers with a U-shaped detection channel	48
An active tunable terahertz functional metamaterial based on hybrid-graphene vanadium dioxide	48
A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting	47
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy	47
Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption	46
Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study	45
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	45
Recent advances in atomic molecular dynamics simulation of intrinsically disordered proteins	45
Recent progress in the development of thermal interface materials: a review	44
Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface	44
Theoretical assessments on the interaction between amino acids and the g-Mg3N2monolayer: dispersion corrected DFT and DFT-MD simulations	44
Lifting the lid on the potentiostat: a beginner's guide to understanding electrochemical circuitry and practical operation	44
Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary	42
The π-hole revisited	42
Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis	40
Origin of the hydrophobicity of sulfur-containing iron surfaces	40
Twisted BODIPY derivative: intersystem crossing, electron spin polarization and application as a novel photodynamic therapy reagent	40
Phenothiazine functional materials for organic optoelectronic applications	39
The pnictogen bond: a quantitative molecular orbital picture	39
Hydrogen bond donor functionalized poly(ionic liquid)s for efficient synergistic conversion of CO2 to cyclic carbonates	38
Learning to fly: thermochemistry of energetic materials by modified thermogravimetric analysis and highly accurate quantum chemical calculations	38
Kinetics of photon upconversion by triplet–triplet annihilation: a comprehensive tutorial	37
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice	37
The excited-state dynamics of the radical anions of cyanoanthracenes	37
Connecting chloride solvation with hydration in deep eutectic systems	37
Tripling the reverse electrodialysis power generation in conical nanochannels utilizing soft surfaces	36
Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting	36
Understanding equivalent circuits in perovskite solar cells. Insights from drift-diffusion simulation	35
Recent advances in dendrite-free lithium metal anodes for high-performance batteries	35
Connections between the accuracy of rotational constants and equilibrium molecular structures	35
Is ethaline a deep eutectic solvent?	35
Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media	35
Viscosity models for ionic liquids and their mixtures	35
Lead-free CsSnCl3 perovskite nanocrystals: rapid synthesis, experimental characterization and DFT simulations	35
Functional groups in graphene oxide	34
X-ray stability and degradation mechanism of lead halide perovskites and lead halides	34
Quantum and classical effects in DNA point mutations: Watson–Crick tautomerism in AT and GC base pairs	34
Review on physical impedance models in modern battery research	34
Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers: a first-principles study on their tunable electronic properties via an electric field and mechanical strain	33
Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions	33

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	32
Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions	32
Design of a noble-metal-free direct Z-scheme photocatalyst for overall water splitting based on a SnC/SnSSe van der Waals heterostructure	32
Rechargeable aqueous zinc–bromine batteries: an overview and future perspectives	32
Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease	32
Solvate electrolytes for Li and Na batteries: structures, transport properties, and electrochemistry	32
Molecular mechanisms of resveratrol and EGCG in the inhibition of Aβ42 aggregation and disruption of Aβ42 protofibril: similarities and differences	31
Pickup and reactions of molecules on clusters relevant for atmospheric and interstellar processes	31
Towards bridging the structure gap in heterogeneous catalysis: the impact of defects in dissociative chemisorption of methane on Ir surfaces	31
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	31
Current understanding and insights towards protein stabilization and activation in deep eutectic solvents as sustainable solvent media	31
Anion effects on Li ion transference number and dynamic ion correlations in glyme–Li salt equimolar mixtures	31
Pentagonal B2C monolayer with extremely high theoretical capacity for Li-/Na-ion batteries	31
Blue energy generation by the temperature-dependent properties in funnel-shaped soft nanochannels	30
Noble metal (Ag, Au, Pd and Pt) doped TaS2 monolayer for gas sensing: a first-principles investigation	30
The importance of the bacterial cell wall in uranium(vi) biosorption	30
Progress in phase-sensitive sum frequency generation spectroscopy	30
Salting-in and salting-out effects of short amphiphilic molecules: a balance between specific ion effects and hydrophobicity	30
Opportunities and challenges in microwave absorption of nickel–carbon composites	29
Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study	29
Ferromagnetic TM2BC (TM = Cr, Mn) monolayers for spintronic devices with high Curie temperature	29
HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts	29
Heterogeneity in hydrophobic deep eutectic solvents: SAXS prepeak and local environments	29
1′-Ribose cyano substitution allows Remdesivir to effectively inhibit nucleotide addition and proofreading during SARS-CoV-2 viral RNA replication	29
Understanding TADF: a joint experimental and theoretical study of DMAC-TRZ	29
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics	29
Deep insights into the viscosity of deep eutectic solvents by an XGBoost-based model plus SHapley Additive exPlanation	28
Triangular boron carbon nitrides: an unexplored family of chromophores with unique properties for photocatalysis and optoelectronics	28
Development of emergent ferroelectric nematic liquid crystals with highly fluorinated and rigid mesogens	28
Extending conceptual DFT to include additional variables: oriented external electric field	28
Development of a coupled geophysical–geothermal scheme for quantification of hydrates in gas hydrate-bearing permafrost sediments	28
Tracer diffusion coefficients of Li+ ions in c-axis oriented LixCoO2 thin films measured by secondary ion mass spectrometry	28
Nanostructuring and macroscopic behavior of type V deep eutectic solvents based on monoterpenoids	28
Blue-AsP monolayer as a promising anode material for lithium- and sodium-ion batteries: a DFT study	28
Structural, magnetic, and magnetocaloric properties of the multiferroic host double perovskite compound Pr2FeCrO6	28
Energy storage electrochromic devices in the era of intelligent automation	28
New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods	28
Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations	27
Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study	27
Observation and mechanism of cryo N2 cleavage by a tantalum cluster	27
Dual fluorescence of 2-(2′-hydroxyphenyl) benzoxazole derivatives via the branched decays from the upper excited-state	27
An ultra-broadband and wide-angle absorber based on a TiN metamaterial for solar harvesting	27
Lone pair driven anisotropy in antimony chalcogenide semiconductors	27
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions	27
cis → trans photoisomerisation of azobenzene: a fresh theoretical look	27
CO2conversion by plasma: how to get efficient CO2conversion and high energy efficiency	27
Challenges in tin perovskite solar cells	27
Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study	27
Path-dependency of energy decomposition analysis & the elusive nature of bonding	27
Studying 2D materials with advanced Raman spectroscopy: CARS, SRS and TERS	27
Progress towards machine learning reaction rate constants	27
High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations	27
Recent advances in solution assisted synthesis of transition metal chalcogenides for photo-electrocatalytic hydrogen evolution	27
Simple and efficient visualization of aromaticity: bond currents calculated from NICS values	27
Thermally regenerative electrochemically cycled flow batteries with pH neutral electrolytes for harvesting low-grade heat	26
Double layer capacitances analysed with impedance spectroscopy and cyclic voltammetry: validity and limits of the constant phase element parameterization	26
Engineering interface structures for heterojunction photocatalysts	26
Material properties particularly suited to be measured with helium scattering: selected examples from 2D materials, van der Waals heterostructures, glassy materials, catalytic substrates, topological	26
A crystallography-based investigation of weak interactions for drug design against COVID-19	26
Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3	26
Ab initio molecular dynamics calculations on electron ionization induced fragmentations of C4F7N and C5F10O for understanding their decompositions un	26
Designing C6N6/C2N van der Waals heterostructures for photogenerated charge carrier separation	25
Non-adiabatic quantum interference in the ultracold Li + LiNa → Li2 + Na reaction	25
Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries	25
Two-dimensional layered MSi2N4 (M = Mo, W) as promising thermal management materials: a comparative study	25
Accelerating atomistic simulations with piecewise machine-learned ab Initio potentials at a classical force field-like cost	25
Dielectric confinement for designing compositions and optoelectronic properties of 2D layered hybrid perovskites	25
Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II	25
Thermal and photo stability of all inorganic lead halide perovskite nanocrystals	25
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space	25
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	25
Mixed formamidinium–methylammonium lead iodide perovskite from first-principles: hydrogen-bonding impact on the electronic properties	25
2D ferroelectric devices: working principles and research progress	25
A charge transfer state induced by strong exciton coupling in a cofacial μ-oxo-bridged porphyrin heterodimer	25
Clarifying notes on the bonding analysis adopted by the energy decomposition analysis	25
Ordered mesoporous metal oxides for electrochemical applications: correlation between structure, electrical properties and device performance	25
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	25
Hydrogen-induced tunable electronic and optical properties of a two-dimensional penta-Pt2N4 monolayer	24
Ultrafast processes: coordination chemistry and quantum theory	24
A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure	24

Short-range structure, the role of bismuth and property–structure correlations in bismuth borate glasses	24
Correlating Bromelain's activity with its structure and active-site dynamics and the medium's physical properties in a hydrated deep eutectic solvent	24
First-principles investigation of the hydrogen evolution reaction of transition metal phosphides CrP, MnP, FeP, CoP, and NiP	24
Full-dimensional potential energy surface for acetylacetone and tunneling splittings	24
Anomalous diffusion, aging, and nonergodicity of scaled Brownian motion with fractional Gaussian noise: overview of related experimental observations and models	24
Controlling the self-assembly of perfluorinated surfactants in aqueous environments	24
First principles characterisation of bio–nano interface	24
Dynamically controllable multi-switch and slow light based on a pyramid-shaped monolayer graphene metamaterial	23
Raman spectroscopy and DFT calculations of PEDOT:PSS in a dipolar field	23
Electronic and optical properties of hydrogen-terminated biphenylene nanoribbons: a first-principles study	23
Concentration-induced wettability alteration of nanoscale NaCl solution droplets on the CSH surface	23
Theoretical and experimental study of peroxy and alkoxy radicals in the NO3-initiated oxidation of isoprene	23
A first-principles study of rare earth quaternary Heusler compounds: RXVZ (R = Yb, Lu; X = Fe, Co, Ni; Z = Al, Si)	23
Non-intersecting ring currents in [12]infinitene	23
A new perspective for evaluating the photoelectric performance of organic–inorganic hybrid perovskites based on the DFT calculations of excited states	23
A gold nanoparticle doped flexible substrate for microplastics SERS detection	23
Monolayer gadolinium halides, GdX2 (X = F, Cl, Br): intrinsic ferrovalley materials with spontaneous spin and valley polarizations	23
Origin of asynchronicity in Diels–Alder reactions	23
On the origin of the inverted singlet–triplet gap of the 5th generation light-emitting molecules	23
Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy	23
Significance of the RBD mutations in the SARS-CoV-2 omicron: from spike opening to antibody escape and cell attachment	23
Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study	23
Yet another perspective on hole interactions	23
High mobility and enhanced photoelectric performance of two-dimensional ternary compounds NaCuX (X = S, Se, and Te)	22
An insight into the reaction mechanism of CO2 photoreduction catalyzed by atomically dispersed Fe atoms supported on graphitic carbon nitride	22
α-Cyanostilbene: a multifunctional spectral engineering motif	22
The physical significance of the Kamlet–Taftπ* parameter of ionic liquids	22
Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with β-diketones of the thiophene series	22
Polymer solubility in ionic liquids: dominated by hydrogen bonding	22
Electron leakage through heterogeneous LiF on lithium–metal battery anodes	22
Metallic VS2/graphene heterostructure as an ultra-high rate and high-specific capacity anode material for Li/Na-ion batteries	22
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	22
Unveiling the roles of halogen ions in the surface passivation of CsPbI3 perovskite solar cells	22
Gas-phase aluminium acetylacetonate decomposition: revision of the current mechanism by VUV synchrotron radiation	22
An overview from simple host–guest systems to progressively complex supramolecular assemblies	22
Biphenylene monolayer: a novel nonbenzenoid carbon allotrope with potential application as an anode material for high-performance sodium-ion batteries	22
Effect of intramolecular charge transfer on nonlinear optical properties of chalcone derivatives: a visual description of the charge transfer process	22
Mechanism of zinc ejection by disulfiram in nonstructural protein 5A	22
Recent trends in covalent functionalization of 2D materials	22
Plasma-assisted defect engineering of N-doped NiCo2O4for efficient oxygen reduction	22
Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives	22
Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory	22
Giant dielectric response and relaxation behavior in (Tm + Ta) co-doped TiO2 ceramics	22
Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?	22
Monitoring the active sites for the hydrogen evolution reaction at model carbon surfaces	22
The high power conversion efficiency of a two-dimensional GeSe/AsP van der Waals heterostructure for solar energy cells	22
Role of Mg2+ and In3+ substitution on magnetic, magnetostrictive and dielectric properties of NiFe2O4 ceramics derived from nanopowders	21
Dynamics of single hydrogen bubbles at Pt microelectrodes in microgravity	21
A cobalt-based metal–organic framework and its derived material as sulfur hosts for aluminum–sulfur batteries with the chemical anchoring effect	21
Dissociation of ammonia borane and its subsequent nucleation on the Ru(0001) surface revealed by density functional theoretical simulations	21
First-principles calculations of phonon behaviors in graphether: a comparative study with graphene	21
Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations	21
Computational design of a polymorph for 2D III–V orthorhombic monolayers by first principles calculations: excellent anisotropic, electronic and optical properties	21
Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials	21
First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteries	21
Van der Waals heterostructure of graphene and germanane: tuning the ohmic contact by electrostatic gating and mechanical strain	21
Phonon transport in graphene based materials	21
Unveiling the role of 2D monolayer Mn-doped MoS2material: toward an efficient electrocatalyst for H2evolution reaction	21
Microfluidic technologies for the synthesis and manipulation of biomimetic membranous nano-assemblies	21
A general model to optimise CuIIlabelling efficiency of double-histidine motifs for pulse dipolar EPR applications	21
Vacancy-triggered and dopant-assisted NO electrocatalytic reduction over MoS2	21
Molecular insights into MXene destructing the cell membrane as a “nano thermal blade”	21
Understanding the evolution of the Raman spectra of molecularly p-doped poly(3-hexylthiophene-2,5-diyl): signatures of polarons and bipolarons	21
An analysis of Schottky barrier in silicene/Ga2SeS heterostructures by employing electric field and strain	21
Physical and chemical aspects at the interface and in the bulk of CuInSe2-based thin-film photovoltaics	21
Role of surface termination and quantum size in α-CsPbX3 (X = Cl, Br, I) 2D nanostructures for solar light harvesting	21
Deep eutectic solvents as non-traditionally multifunctional media for the desulfurization process of fuel oil	21
Band alignment tuning of heptazine-g-C3N4/g-ZnO vdW heterostructure as a promising water-splitting photocatalyst	21
Stable nitrogen-rich scandium nitrides and their bonding features under ambient conditions	21
Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC3	20
Understanding Auger recombination in perovskite solar cells	20
Enhanced photocatalytic activity of the direct Z-scheme black phosphorus/BiOX (X = Cl, Br, I) heterostructures	20
Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique	20
Solving the structure of “single-atom” catalysts using machine learning – assisted XANES analysis	20
A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite Rb2Sn1−xTexI6 for solar cell application	20
Modern multireference methods and their application in transition metal chemistry	20
Ultrafast geometrical reorganization of a methane cation upon sudden ionization: an isotope effect on electronic non-equilibrium quantum dynamics	20
Optimized atomic layer deposition of homogeneous, conductive Al2O3 coatings for high-nickel NCM containing ready-to-use electrodes	20
From graphene to graphene oxide: the importance of extended topological defects	20
Ultrafast chirality: the road to efficient chiral measurements	20
Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional	20
Highly efficient T-shaped deep-red thermally activated delayed fluorescence emitters: substitution position effect	20
Machine learning approaches to understand and predict rate constants for organic processes in mixtures containing ionic liquids	20
Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties	20
Photoelectron spectroscopy and theoretical study of AlnC5−/0 (n = 1–5) clusters: structural evolution, relative stability of star-like clusters, and planar tetr	20
Theoretical investigation of a tetrazine based covalent organic framework as a promising anode material for sodium/calcium ion batteries	20
The molecular behavior of pyridinium/imidazolium based ionic liquids and toluene binary systems	20
Effect of cobalt phosphide (CoP) vacancies on its hydrogen evolution activity via water splitting: a theoretical study	20
Homogeneous nucleation of NaCl in supersaturated solutions	20
Unravelling the nature of citric acid:l-arginine:water mixtures: the bifunctional role of water	20
Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn2CoCrZ2 (Z = P, As)	20
Theoretical study on an intriguing excited-state proton transfer process induced by weakened intramolecular hydrogen bonds	20
Multilevel oxygen-vacancy conductive filaments in β-Ga2O3 based resistive random access memory	20
Many-electron dynamics in laser-driven molecules: wavefunction theory vs. density functional theory	20
TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation	20