ChemPhysChem

Article	Citations
Multiple Polar and Non‐polar Nematic Phases	78
Anion⋅⋅⋅Anion Interactions Involving σ‐Holes of Perrhenate, Pertechnetate and Permanganate Anions	70
Ultrastrong Regulation Effect of the Electric Field on the All‐Carboatomic Ring Cyclo[18]Carbon**	69
Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods	58
Recent Developments in Plasmonic Alloy Nanoparticles: Synthesis, Modelling, Properties and Applications	54
Graphene‐Based Antimicrobial Biomedical Surfaces	51
Multidimensional Lewis Acidity: A Consistent Data Set of Chloride, Hydride, Methide, Water and Ammonia Affinities for 183 p‐Block Element Lewis Acids	50
Order‐Unity 13C Nuclear Polarization of [1‐13C]Pyruvate in Seconds and the Interplay of Water and SABRE Enhancement	39
Heterogeneous Catalysis and Parahydrogen‐Induced Polarization	39
Can Counter‐Intuitive Halogen Bonding Be Coulombic?	38
Determining the Diffusion Coefficient of Lithium Insertion Cathodes from GITT measurements: Theoretical Analysis for low Temperatures**	37
Biocomputing Based on DNA Strand Displacement Reactions	34
Organic Supercapacitors as the Next Generation Energy Storage Device: Emergence, Opportunity, and Challenges	34
Twist‐Bend Nematic Glasses: The Synthesis and Characterisation of Pyrene‐based Nonsymmetric Dimers	33
Molecular and Spectroscopic Characterization of Green and Red Cyanine Fluorophores from the Alexa Fluor and AF Series**	32
Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion Interaction	31
On the Uses of PCA to Characterise Molecular Dynamics Simulations of Biological Macromolecules: Basics and Tips for an Effective Use	28
DNA‐Origami‐Based Assembly of Au@Ag Nanostar Dimer Nanoantennas for Label‐Free Sensing of Pyocyanin	28
Hyperpolarized 13C Magnetic Resonance Imaging of Fumarate Metabolism by Parahydrogen‐induced Polarization: A Proof‐of‐Concept in vivo Study	27
Towards Adsorptive Enrichment of Flavonoids from Honey Using h‐BN Monolayer	26
Improving Reproducibility in Hydrogen Storage Material Research	25
Improved Battery Cycle Life Prediction Using a Hybrid Data‐Driven Model Incorporating Linear Support Vector Regression and Gaussian	25
Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions	24
Metabolic Tumor Imaging with Rapidly Signal‐Enhanced 1‐13C‐Pyruvate‐d3	23
Impedance Response of a Thin Film on an Electrode: Deciphering the Influence of the Double Layer Capacitance	23

Single‐Atom Alloys for the Electrochemical Oxygen Reduction Reaction	22
Electrocatalytic and Photocatalytic Reduction of Carbon Dioxide by Earth‐Abundant Bimetallic Molecular Catalysts	22
Computational Screening of 3 d Transition Metal Atoms Anchored on Defective Graphene for Efficient Electrocatalytic N2 Fixation	22
Interstellar Enolization‐Acetaldehyde (CH3CHO) and Vinyl Alcohol (H2CCH(OH)) as a Case Study	22
A Versatile Compact Parahydrogen Membrane Reactor	22
The Gauche Effect in XCH2CH2X Revisited	21
Insulating Polymers as Additives to Bulk‐Heterojunction Organic Solar Cells: The Effect of Miscibility	21
2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity	20
Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia	20
Structural, Thermal, and Electronic Properties of Two‐Dimensional Gallium Oxide (β‐Ga2O3) from First‐Principles Design	19
The Diversity of Linear Conjugated Polyenes and Colours in Nature: Raman Spectroscopy as a Diagnostic Tool	19
Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations	19
Quantitative Assessment of Labeling Probes for Super‐Resolution Microscopy Using Designer DNA Nanostructures	19
Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**	18
Kinetically Stable Nonequilibrium Gold‐Cobalt Alloy Nanoparticles with Magnetic and Plasmonic Properties Obtained by Laser Ablation in Liquid	18
A Photoionization Reflectron Time‐of‐Flight Mass Spectrometric Study on the Detection of Ethynamine (HCCNH2) and 2H‐Azirine (c‐H2CCHN)	18
Neuromorphic Liquids, Colloids, and Gels: A Review	18
Nano‐Optical Tweezers: Methods and Applications for Trapping Single Molecules and Nanoparticles	18
Empirical Hydrogen Bonding Donor (HBD) Parameters of Organic Solvents Using Solvatochromic Probes – A Critical Evaluation	18
Weak σ‐Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects	17
New Luminescent Lanthanide Tetrakis‐Complexes NEt4[LnL4] Based on Dimethyl‐N‐Benzoylamidophosphate	17
Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View	17
Methanol Oxidation at Platinum in Alkaline Media: A Study of the Effects of Hydroxide Concentration and of Mass Transport	16
Coherent Evolution of Signal Amplification by Reversible Exchange in Two Alternating Fields (alt‐SABRE)	16
An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine‐Learning Prediction of Chemical Reaction and Molecular Properties	16
The Role of Amyloid β‐Biomembrane Interactions in the Pathogenesis of Alzheimer's Disease: Insights from Liposomes as Membrane Models	16
Efficient Direct Reverse Intersystem Crossing between Charge Transfer‐Type Singlet and Triplet States in a Purely Organic Molecule	16
Polymer Electrochemiluminescence Featuring Thermally Activated Delayed Fluorescence	16
Nickel Foam Supported NiO@Ru Heterostructure Towards High‐Efficiency Overall Water Splitting	16
Electrochemical Ammonia Synthesis via NO Reduction on 2D‐MOF	16
Non‐Dissociative Activation of Chemisorbed Dinitrogen on One or Two Vanadium Atoms Supported by a Mo6S8 Cluster	15
Toward Continuous‐Flow Hyperpolarisation of Metabolites via Heterogenous Catalysis, Side‐Arm‐Hydrogenation, and Membrane Dissolution of Parahydrogen	15
Stability and Catalytic Performance of Single‐Atom Supported on Ti2CO2 for Low‐Temperature CO Oxidation: A First‐Principles Study	15
2021: A Surface Odyssey. Role of Oxygen Functional Groups on Activated Carbon‐Based Electrodes in Vanadium Flow Batteries	15
An Overview of Structure and Dynamics Associated with Hydrophobic Deep Eutectic Solvents and Their Applications in Extraction Processes	15
An Insight into Tunable Innate Piezoelectricity of Silk for Green Bioelectronics	15
Cooperativity and Anticooperativity in Ion‐Water Interactions: Implications for the Aqueous Solvation of Ions	14
Advances in Studies of Boron Nitride Nanosheets and Nanocomposites for Thermal Transport and Related Applications	14
Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene**	14
Fundamental Aspects of Ceria Supported Au Catalysts Probed by In Situ/Operando Spectroscopy and TAP Reactor Studies	14
Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches	14
Ligand‐Protected Ultrasmall Pd Nanoclusters Supported on Metal Oxide Surfaces for CO Oxidation: Does the Ligand Activate or Passivate the Pd Nanocatalyst?	13
Homonuclear J‐Coupling Spectroscopy at Low Magnetic Fields using Spin‐Lock Induced Crossing**	13
Combined XPS and DFT investigation of the adsorption modes of methyl enol ether functionalized cyclooctyne on Si(001)	13
On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio‐Molecular Systems: Overview and Perspective on Issues	13
How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes	13
Electrochemical Performance of High‐Valence Mo6+ and Low‐Valence Mn2+ Doped‐ Na3V2(PO4)3@C Cathode for Sodium‐Ion Batteries	13
Self‐Assembling Behaviour of Perylene, Perylene Diimide, and Thionated Perylene Diimide Deciphered through Non‐Covalent Interactions	12
Hyperpolarization Effects in Parahydrogen Activation with Pnictogen Biradicaloids: Metal‐free PHIP and SABRE	12
Facile Fabrication of PBS/CNTs Nanocomposite Foam for Electromagnetic Interference Shielding	12

Reduction Mechanism of Transition Metal Oxide Particles in Thermally Induced Nanobubbles during Pulsed Laser Melting in Ethanol	12
Deciphering the Electronic Transitions of Thiophene‐Based Donor‐Acceptor‐Donor Pentameric Ligands Utilized for Multimodal Fluorescence Microscopy of Protein Aggregates	12
Vacancy assisted diffusion on single‐atom surface alloys	12
The Negative Solvatochromism of Reichardt‘s Dye B30 – A Complementary Study	12
Structural Compactness in Hen Egg White Lysozyme Induced by Bisphenol S: A Spectroscopic and Molecular Dynamics Simulation Approach	12
Facile N≡N Bond Cleavage by Anionic Trimetallic Clusters V3−xTaxC4− (x=0–3): A DFT Study	12
Effects of Conjugated Structure on the Magnesium Storage Performance of Dianhydrides	12
Unraveling the Bonding Nature Along the Photochemically Activated Paterno‐Büchi Reaction Mechanism	12
Do Secondary Electrostatic Interactions Influence Multiple Dihydrogen Bonds? AA−DD Array on an Amine‐Borane Aza‐Coronand: Theoretical Studies and Synthesis	12
Nucleus Independent Chemical Shift (NICS) at Small Distances from the Molecular Plane: The Effect of Electron Density	12
Phosphorene Supported Single‐Atom Catalysts for CO Oxidation: A Computational Study	12
Heavy‐Atom‐Free Bay‐Substituted Perylene Diimide Donor‐Acceptor Photosensitizers	12
Frequency‐Selective Manipulations of Spins allow Effective and Robust Transfer of Spin Order from Parahydrogen to Heteronuclei in Weakly‐Coupled Spin Systems	11
Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process	11
Energetic Ordering of Hydrogen Bond Strengths in Methanol‐Water Clusters: Insights via Molecular Tailoring Approach	11
Uncovering the Contributions of Charge Regulation to the Stability of Single Alpha Helices**	11
Conformational Equilibria of 2‐Methoxypyridine⋅⋅⋅CO2: Cooperative and Competitive Tetrel and Weak Hydrogen Bonds	11
Are Methylaluminoxane Activators Sheets?	11
Insights into Nitrogen‐doped Carbon for Oxygen Reduction: The Role of Graphitic and Pyridinic Nitrogen Species	11
Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory	11
Feasible Tuning of Surface OVs on (001) TiO2 for Superior Photocatalytic Nitrogen Fixation Activity	11
Simple Accurate Verification of Enthalpy‐Entropy Compensation and Isoequilibrium Relationship	11
Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects	11
Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets	11
Prediction of Nucleophilicity and Electrophilicity Based on a Machine‐Learning Approach	11
Excited‐State Evolution of Keto‐Carotenoids after Excess Energy Excitation in the UV Region	11
3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission	10
Raman Optical Activity of N‐Acetyl‐L‐Cysteine in Water and in Methanol: The “Clusters‐in‐a‐Liquid” Model and ab Initio Molecular Dynamics Simulations	10
A High‐Performance Alginate Hydrogel Binder for Aqueous Zn−Ion Batteries	10
Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential	10
The Solubility of Gases in Ionic Liquids: A Chemoinformatic Predictive and Interpretable Approach	10
Understanding the Effect of Solvent Environment on the Interaction of Hydronium Ion with Biomass Derived Species: A Molecular Dynamics and Metadynamics Investigation	10
Ultrafast Excited State Relaxation Dynamics of New Fuchsine‐ a Triphenylmethane Derivative Dye	10
Theoretical Modeling of the Metal‐Organic Precursors of Anthracene‐Based Covalent Networks on Surfaces	10
A Quantum‐chemical Analysis on the Lewis Acidity of Diarylhalonium Ions	10
Heterogeneous 1H and 13C Parahydrogen‐Induced Polarization of Acetate and Pyruvate Esters	10
15N SABRE Hyperpolarization of Metronidazole at Natural Isotope Abundance	10
Cell‐Penetrating Peptides: Correlation between Peptide‐Lipid Interaction and Penetration Efficiency	10
Adsorption of Carbamazepine in All‐Silica Zeolites Studied with Density Functional Theory Calculations**	10
Conformational Landscape, Chirality Recognition and Chiral Analyses: Rotational Spectroscopy of Tetrahydro‐2‐Furoic Acid⋅⋅⋅Propylene Oxide Conformers	10
Flow‐driven Surface Instabilities of Tubular Chitosan Hydrogel	10
Dealloying Synthesis of Silicon Nanotubes for High‐Performance Lithium Ion Batteries	10
Sequence‐Specific Relay Recognition of Multiple Anions: An Interplay between Proton Donors and Acceptors	10
Laser Induced Thermal Effect on the Polymerization Behavior in Upconversion Particle Assisted Near‐Infrared Photopolymerization	10
Photoelectron Spectroscopy and Structures of X−⋅⋅⋅CH2O (X=F, Cl, Br, I) Complexes	10
Functional Group Modification and Bonding Characteristics of Ti3C2 MXene‐Organic Composites from First‐Principles Calculations	9
Chalcogen Bonds: How to Characterize Them in Solution?	9
DFT and IsoStar Analyses to Assess the Utility of σ‐ and π‐Hole Interactions for Crystal Engineering	9
Group 12 Carbonates and their Binary Complexes with Nitrogen Bases and FH2Z Molecules (Z=P, As, Sb): Synergism in Forming Ternary Complexes	9
Transition from Homochiral Clusters to Racemate Monolayers during 2D Crystallization of Trioxa[11]helicene on Ag(100)	9
Spectroscopic Investigation of Chalcogen Bonding: Halide–Carbon Disulfide Complexes	9
Laser Photoreduction of Graphene Aerogel Microfibers: Dynamic Electrical and Thermal Behaviors	9
Towards an Understanding of Halide Interactions with the Carbonyl‐Containing Molecule CH3CHO	9
Multi‐Directional Mechanofluorochromism of Acetyl Pyrenes and Pyrenyl Ynones	9
Photoluminescent Silica Nanostructures and Nanohybrids	9
A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers	9
Rational Control of Off‐State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement**	9
Conformational Space Sampled by Domain Reorientation of Linear Diubiquitin Reflected in Its Binding Mode for Target Proteins	9
Alkylimidazolium Protic Ionic Liquids: Structural Features and Physicochemical Properties	9
Rational Development of a Metal‐Free Bifunctional System for the C−H Activation of Methane: A Density Functional Theory Investigation	9
Introducing a New d0 Sc3+ Asymmetric Ion for Functional Materials: Large Birefringence Enhancement by ScO6 in Ba3Sc2(BO3)4	9
Strongly Bound π‐Hole Tetrel Bonded Complexes between H2SiO and Substituted Pyridines. Influence of Substituents	9
The Reaction of o‐Benzyne with Vinylacetylene: An Unexplored Way to Produce Naphthalene	9
Atomic‐Scale Designing of Zeolite Based Catalysts by Atomic Layer Deposition	9
The Quantitative Influence of Coordinated Halogen Atoms on the Catalytic Performance of Bisiminoacenaphthylnickel Complexes in Ethylene Polymerization	9
Radiolytic Approach for Efficient, Selective and Catalyst‐free CO2 Conversion at Room Temperature	9
Comparative Study of NO and CO Oxidation Reactions on Single‐Atom Catalysts Anchored Graphene‐like Monolayer	9
Monitoring Local pH of Membranous Aggregates via Ratiometric Color Changing Response	9
The Effect of pH on the Structure and Lateral Organization of Cardiolipin in Langmuir Monolayers	9
Impact of Chemical and Physical Properties of Organic Solvents on the Gas and Hydrogen Formation during Laser Synthesis of Gold Nanoparticles	9
ParaHydrogen Polarized Ethyl‐[1‐13C]pyruvate in Water, a Key Substrate for Fostering the PHIP‐SAH Approach to Metabolic Imaging	9
Origin of the Bürgi‐Dunitz Angle	9
On the Structure of Sulfur/1,3‐Diisopropenylbenzene Co‐Polymer Cathodes for Li‐S Batteries: Insights from Density‐Functional Theory Calculations	9
A Tug of War between the Self‐ and Cross‐associating Hydrogen Bonds in Neutral Ammonia‐Water Clusters: Energetic Insights by Molecular Tailoring Approach	8
Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons	8
Remarkable Effects of External Magnetic Field on Circularly Polarized Luminescence of EuIII(hfa)3 with Phosphine Chirality	8
Metallic Heterostructures for Plasmon‐Enhanced Electrocatalysis	8
An Octa‐Urea [Pd2L4]4+ Cage that Selectively Binds to n‐octyl‐α‐D‐Mannoside	8
Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange	8
Competition between Inter and Intramolecular Tetrel Bonds: Theoretical Studies Complemented by CSD Survey	8

Enhancement of the Tetrel Bond by the Effects of Substituents, Cooperativity, and Electric Field: Transition from Noncovalent to Covalent Bond	8
Doping Platinum with Germanium: An Effective Way to Mitigate the CO Poisoning	8
Hydrogen Bonding and Vaporization Thermodynamics in Hexafluoroisopropanol‐Acetone and ‐Methanol Mixtures. A Joined Cluster Analysis and Molecular Dynamic Study	8
Experimental Quantum Chemistry: A Hammett‐inspired Fingerprinting of Substituent Effects	8
Solvent Dependence on Cooperative Vibrational Strong Coupling and Cavity Catalysis**	8
Electrochemical Nitrogen Reduction to Ammonia at Ambient Condition on the (111) Facets of Transition Metal Carbonitrides	8
A First‐Principles Study of CO2 Hydrogenation on a Niobium‐Terminated NbC (111) Surface	8
Synthesis and 15N NMR Signal Amplification by Reversible Exchange of [15N]Dalfampridine at Microtesla Magnetic Fields	8
Phase‐field Determination of NaSICON Materials in the Quaternary System Na2O−P2O5−SiO2−ZrO2: The Series Na3Zr3–xSi2	8
Fluorescence Emission of Self‐assembling Amyloid‐like Peptides: Solution versus Solid State	8
Composite Correlated Molecular Orbital Theory Calculations of Ring Strain for Use in Predicting Polymerization Reactions	8
Coherence and Efficient Energy Transfer in Molecular Wires: Insights from Surface Hopping Simulations	8
Low‐Temperature Light‐off MnOx−Na2WO4‐Based Catalysts: A Step Forward to OCM Process Industrialization**	8
Low‐Field NMR Relaxation Analysis of High‐Pressure Ethane Adsorption in Mesoporous Silicas	8
The Hunter Falls Prey: Photoinduced Oxidation of C60 in Inclusion Complex with Perfluorocycloparaphenylene	8
Model Studies on the Formation of the Solid Electrolyte Interphase: Reaction of Li with Ultrathin Adsorbed Ionic‐Liquid Films and Co3O4(111) Thin Films	8
Non‐Flammable Sodium Asymmetric Imide Salt‐Based Deep Eutectic Solvent for Supercapacitor Applications	8
Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties	8
Biomolecule Release from Alginate Composite Hydrogels Triggered by Logically Processed Signals	8
Role of Low Molecular Weight Polymers on the Dynamics of Silicon Anodes During Casting	8
CO2 Capture, Separation and Reduction on Boron‐Doped MoS2, MoSe2 and Heterostructures with Different Doping Densities: A Theoretical Study	8
Recycling of Primary Lithium Batteries Production Residues	8
Microsolvated Ion‐Molecule SN2 Reactions with Dual Nucleophiles Induced by Solvent Molecules	8
Boron Coordination Effect in Ni−Nx Doped Graphene Catalysts on the ORR Performance Based on DFT Calculations	8
A DFT Study on the Activity Origin of Fe−N−C Sites for Oxygen Reduction Reaction	8
Photoresponsive Carbon‐Azobenzene Hybrids: A Promising Material for Energy Devices	8
Infrared and NMR Spectroscopic Fingerprints of the Asymmetric H7+O3 Complex in Solution	8
Ni‐Ti Intercalated and Supported Bentonite for Selective Hydrogenation of Cinnamaldehyde	8
Microwave Spectrum of Two‐Top Molecule: 2‐Acetyl‐3‐Methylthiophene	8
Formation and Surface Behavior of Pt and Pd Complexes with Ligand Systems Derived from Nitrile‐functionalized Ionic Liquids Studied by XPS	8
Bipolar Verdazyl Radicals for Symmetrical Batteries: Properties and Stability in All States of Charge	8
Towards the Accurate Thermodynamic Characterization of Enzyme Reaction Mechanisms	8
Substituent effects on the photophysical properties of 2,9‐substituted phenanthroline copper(I) complexes: a theoretical investigation	8
Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO2 Electroreduction Reaction	8
Tailored Porous Transport Layers for Optimal Oxygen Transport in Water Electrolyzers: Combined Stochastic Reconstruction and Lattice Boltzmann Method	8
Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3‐Dicyano‐Norbornadiene/Quadricyclane on Ni(111)	8
A Response Surface Model to Predict and Experimentally Tune the Chemical, Magnetic and Optoelectronic Properties of Oxygen‐Doped Boron Nitride**	7
Controlling the Nature of Photoluminescence of Emissive Metal Nanoclusters	7
Photoelectron Photoion Coincidence Spectroscopy of Biradicals	7
Halogen Bonding Assembles Anion⋅⋅⋅Anion Architectures in Non‐centrosymmetric Iodate and Bromate Crystals	7
On the Sensitivity to Density‐Functional Approximations for CO Binding Energies of Single‐Atom Catalysts in Nitrogen‐Doped Graphene	7
Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example**	7
Use of 5,10‐Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2	7
The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study	7
Methane Over‐Oxidation by Extra‐Framework Copper‐Oxo Active Sites of Copper‐Exchanged Zeolites: Crucial Role of Traps for the Separated Methyl Group	7
Structural Evolution of Pt, Au and Cu Anodes by Electrolysis up to Contact Glow Discharge Electrolysis in Alkaline Electrolytes**	7
An Amorphous Molybdenum Polysulfide Cathode for Rechargeable Magnesium Batteries	7
Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory**	7
Recent Developments in Kramers’ Theory of Reaction Rates	7
Revisiting the Structure of Calcined and Hydrated AlPO‐11 with DFT‐Based Molecular Dynamics Simulations**	7
Comprehensive Theoretical View of the [Cu2O2] Side‐on‐Peroxo‐/Bis‐μ‐Oxo Equilibria	7
Sodiation Of Hard Carbon: How Separating Enthalpy And Entropy Contributions Can Find Transitions Hidden In The Voltage Profile	7
Voltammetric Behaviour of LMO at the Nanoscale: A Map of Reversibility and Diffusional Limitations	7
How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes	7
Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective	7
Usage of the Y‐Rule and the Effect of the Occurrence of Heteroatoms (N, S) on the Frontier Molecular Orbitals Gap of Polycyclic Aromatic Hydrocarbons (PAHs), and Asphaltene‐PAHs	7
PHRONESIS: A One‐Shot Approach for Sequential Assignment of Protein Resonances by Ultrafast MAS Solid‐State NMR Spectroscopy	7
Influence of Pt Alloying on the Fluorescence of Fully Inorganic, Colloidal Gold Nanoclusters	7
Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO2	7
2D Ising Model for Adsorption‐induced Enantiopurification of Racemates	7
Rationalizing Aggregate Structures with Orbital Contributions to the Exchange‐Repulsion Energy**	7
An Unsual Cys‐Glu‐Lys Catalytic Triad is Responsible for the Catalytic Mechanism of the Nitrilase Superfamily: A QM/MM Study on Nit2	7
Construction of Beyond Born‐Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C4N2H4)	7
Ether‐Functionalized Pyrrolidinium‐Based Room Temperature Ionic Liquids: Physicochemical Properties, Molecular Dynamics, and the Lithium Ion Coordination Environment	7
Vapor Adsorption Measurements with Two‐Dimensional Membranes	7
Introducing Alternative Algorithms for the Determination of the Distribution of Relaxation Times	7
Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A2Σ+) by H2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Ene	7
On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study	7
Gelation Kinetics‐Structure Analysis of pH‐triggered Low Molecular Weight Hydrogelators	7
Optimizing the Photovoltaic Performance of Organic Solar Cells for Indoor Light Harvesting	7
Matrix Isolation‐Vibrational Circular Dichroism Spectroscopic Study of Conformations and Non‐Covalent Interactions of Tetrahydro‐2‐Furoic Acid	7
Photo‐Responsive Behavior of Azobenzene Based Polar Hockey‐Stick‐Shaped Liquid Crystals	7
Ion Pair Supramolecular Structure Identified by ATR‐FTIR Spectroscopy and Simulations in Explicit Solvent**	7
Simultaneous Broadband Suppression of Homonuclear and Heteronuclear Couplings in 1H NMR Spectroscopy	7
Hydrogen‐induced Sulfur Vacancies on the MoS2 Basal Plane Studied by Ambient Pressure XPS and DFT Calculations	7
On the Notation of Catastrophes in the Framework of Bonding Evolution Theory: Case of Normal and Inverse Electron Demand Diels‐Alder Reactions	7
Selective Expression of a Carbazole‐Phenothiazine Derivative Leads to Dual‐mode AIEE, TADF and Distinctive Mechanochromism	7
Xenon Diffusion in Ionic Liquids with Blurred Nanodomain Separation	7
Real‐Time Fluorescence Visualization of Nanoparticle Aggregation and the Polymorph‐Transition Process of a Mechanofluorochromic Difluoroboron‐β‐Diketone Derivative	7
Mo Cluster Support on C2N as a Highly‐efficient Catalyst for Electrocatalytic Nitrogen Reduction Reaction	7
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions	7
The Permeation Mechanism of Cisplatin Through a Dioleoylphosphocholine Bilayer**	7
Molecular Electrides: An In Silico Perspective	7
Bipolar Electrochemiluminescence Imaging: A Way to Investigate the Passivation of Silicon Surfaces	7
Photochemically Induced 1,3‐Butadiene Ring‐Closure from the Topological Analysis of the Electron Localization Function Viewpoint	7
Identification of Crucial Intermediates in the Formation of Humins from Cellulose‐Derived Platform Chemicals Under Brønsted Acid Catalyzed Reaction Conditions	7
Modeling Small Structural and Environmental Differences in Solids with 15N NMR Chemical Shift Tensors	7
Intrinsically Chiral Twist‐Bend Nematogens: Interplay of Molecular and Structural Chirality in the NTB Phase	7
Determining the Gibbs Energy Contributions of Ion and Electron Transfer for Proton Insertion in ϵ‐MnO2	7
Polysulfide Speciation and Migration in Catholyte Lithium−Sulfur Cells	7
Target Designing Phase Transition Materials through Halogen Substitution	7
Aromaticity of ortho and meta 8‐Cycloparaphenylene and Their Dications: Induced Magnetic Field Analysis with Localized and Delocalized Orbitals in Strained Nanohoops	7
Laser‐Assisted Synthesis of Non‐Equilibrium Nanoalloys	6
Effects of Heavy Iodine Atoms and π‐Expanded Conjugation on Charge Transfer Dynamics in Carboxylic Acid BODIPY Derivatives as Triplet Photosensitizers	6
Catalytically Active CoSe2 Supported on Nitrogen‐Doped Three Dimensional Porous Carbon as a Cathode for Highly Stable Lithium‐Sulfur Battery	6