OOIR: Observatory of International Research

Papers

(The TQCC of Journal of Physical Chemistry B is 7. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-05-01 to 2026-05-01.)

Article	Citations
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	419
Optical Properties and Excited-State Dynamics of Safranin O Monomers and Dimers in Aqueous Solution	155
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	129
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	114
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	110
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	109
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	103
Issue Editorial Masthead	101
A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	86
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	82
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	80
In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	71
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	68
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	68
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	65
Cannabidiol (CBD) Induces Lipid Microdomain Disruption or Budding in Ternary Mixtures	62
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	58
Achieving Symmetry-Breaking Charge Separation in Perylenediimide Trimers: The Effect of Bridge Resonance	57
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	57
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	56
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	54
Microscopic Insights into Hydrate Cage Decomposition and CO₂ Release of CO₂⁺ TBAB Double Hydrate in Cold Energy Discharge	53
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	52
Non-Markovian Electron Transfer in Ligand–Receptor Complexes: Insights from Non-Gaussian Anharmonic Baths	51
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	51

Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	49
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	48
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	47
Improvement of Diffusion Coefficient Prediction by Active Learning	46
Differential Capacitance Spectroscopy for Real-Time Monitoring of RNA Amplification	46
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	46
Validation of the “Stoichiometric Hydration Ice-Bridge Model” Provides Method To Predict Protein Folding Energetics	46
Issue Publication Information	44
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Direct Measurement of the Effect of Cholesterol and 7-Dehydrocholesterol on Membrane Dipole Electric Field in Single and Mixed Sterol Vesicles Using Vibrational Stark Effect Spectroscopy	43
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Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	42
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	42
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	41
Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	41
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	40
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	40
Unusual Nonlinearity and Nonexponentiality in Glass-Forming Polymers Governed by Ionic Interactions	39
Conformations and Solvation of Synthetic Polymers in Water by Generalized Born Implicit-Solvent Molecular Dynamics Simulations: Stereoisomers of Poly(acrylic acid) and Poly(methacrylic acid)	39
Impact of Inert Crowders on Host–Guest Recognition Process	38
OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	37
Structural Polymorphs of Self-Assembled Brome Mosaic Virus Capsid Protein	37
Self-Assembly of Binary Nanocrystals Grafted with End-Functionalized Polymers: A Molecular Dynamics Simulation Study	36
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	36
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	36
Water-Network-Triggered Breakdown: Multiscale Theoretical Insights into PET Hydrolysis under Working Conditions	35
Novel Capillary Effect in a Curled Open Capillary Tube	35
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	35
Cholesterol-Dependent Conformational Modulation and Binding Hotspots of P2RX7: Insights from Molecular Dynamics Simulations and Structural Analyses	35
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	34
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	34
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	33
Evaluating the Conformations and Dynamics of Peptoid Macrocycles	33
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	32
Coarse-Grained Insights into Insulin Aspart Adsorption on Plasticized Poly(vinyl chloride) (PVC) Surfaces	32
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	32
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	32
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	32
Protic Ionic Liquid–H ₂ O Mixtures─Structure, Interactions, and Structure–Property Relationships	32
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	32
Tribute to José N. Onuchic	31
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	31
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	31
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	31
Hydration Structure of Na ⁺ and K ⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	31
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	31
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	31
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	30

Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	30
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	30
Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	30
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	30
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	30
Issue Publication Information	30
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	30
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	30
The Role of Electron Donating Ability of Pendant Groups in the Photophysics of Donor–Acceptor–Donor Diaminoterephthalate Derivatives	29
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	29
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	29
Conformational Flexibility of Solvent Molecules Enables Li-Ion Hopping in Highly Concentrated Electrolytes	29
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	29
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	29
Comparison between Ab Initio Molecular Dynamics and OPLS-Based Force Fields for Ionic Liquid Solvent Organization	29
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	29
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	28
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	28
Role of Alkali Cations in DNA–Thioflavin T Interaction	28
Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	28
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	28
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	28
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	28
Integrating Network Pharmacology to Investigate the Mechanism of Ginsenoside Compound K Against Coronavirus	28
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	28
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	28
Temperature-Dependent Speciation of Ni(II) in Molten Chloride, Bromide, and Iodide Salts	28
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	27
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	27
Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	27
Free Energy Analysis of Solid–Liquid Coexistence in Water Under Superhydrophilic Cylindrical Confinement	27
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	27
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	27
Free-Energy Calculations of Biomolecular Processes: Methods Development, Benchmarking, and Applications	26
Structure and Crystallization Behavior of Aqueous K ₂ SO ₄ –MgSO ₄	26
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	26
Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticle Loading with Molecular Dynamics Simulations and Machine Learning	26
Importance of the Positively Charged σ-Hole in Crystal Engineering of Halogenated Polypeptoids	26
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	26
Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced Sampling	26
Bond Bundle Analysis of Ketosteroid Isomerase	26
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	26
Binding Mode of Dimeric Kindlin-2 to F-Actin: An Integrated Computational and Experimental Study	26
Binding of Multiple DEHP ^– Extractants to Er ³⁺ in Bulk Water and at the Liquid–Liquid Interface	26
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	26
Molecular Environment Modulates CO ₂ Liberation from Carboxy-Biotin	26
Effect of Mg ²⁺ Ions on Transport Properties in Molten Chloride Fast Reactor Fuels	25
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	25
From Flux to Function: Extracting Mechanistic Insights from Ion Channels via I – V and	25
Entropic Origin of Ionic Interactions in Polar Solvents	25
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	25
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	25
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	25
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	25
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	25
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	25
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	25
New Insights into Intersystem Crossing in Substituted Aromatics: Singlet–Triplet Conversion in Carbonyl-Substituted Anthracenes	25
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	25
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	25
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	25
Minimal Collective Variables for Conformational Transitions in Steered and Temperature-Accelerated MD Simulations: A T4 Lysozyme Case Study	24
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	24
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	24
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Issue Editorial Masthead	24
Multifractality in Surface Potential for Cancer Diagnosis	24
Design Rules for Expanding PAM Compatibility in CRISPR-Cas9 from the VQR, VRER and EQR variants	24
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	24
Issue Publication Information	24
Issue Editorial Masthead	24
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	24
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	24
Ionic Liquid-Enhanced Interfaces to Boost Reactive CO ₂ Capture	24
Issue Publication Information	24
Equation of State of Charged Rod Dispersions	23
Issue Editorial Masthead	23
A Review of 2024 at The Journal of Physical Chemistry	23
RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	23
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	23

Diffusion Behaviors of CaCl₂–NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation	23
Issue Editorial Masthead	23
Issue Editorial Masthead	23
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations	23
Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	23
Atomic-Scale Europium Solute Landscape Governs the Local Structure and Transport Properties of the Molten FLiBe Salt	23
Issue Publication Information	23
Issue Editorial Masthead	23
Issue Editorial Masthead	23
Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	23
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome c, Facilitating Electron Transfer	23
Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale	22
¹²⁹ Xe Nuclear Magnetic Resonance in Polymeric Membranes: A Computational Study of the Effect of Pore Size and Void Distribution on the Xenon Chemical Shift	22
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	22
Issue Editorial Masthead	22
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	22
Different pK_a Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly	22
Demystifying Preferential Solvation Phenomena	22
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	22
Machine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures	22
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	22
Dissecting Molecular Interactions in Aqueous Deep Eutectic Solvents: A Multi-Scale Study of Choline- and Acetylcholine-Based Propylene Glycol Isomers	22
Molecular Insights into the Bio-oligomer Complexation with siRNA toward Therapeutic Applications	22
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	22
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	22
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	22
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	22
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	22
Expanded Functionality and Portability for the Colvars Library	22
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	22
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	22
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	22
Transition and Regulation of MicroRNA Let-7a Conformation at the Membrane Interface by Different Ionic Solutions	22
Elucidating the Quenching Mechanism of Tris(2,2′-bipyridyl)ruthenium(II) Complex in the Water–Glycerol Binary System Based on the Microscopic Structure of the Media	22
Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers	22
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	22
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	21
Nonconjugated Substituents Modulate Excited-State Dynamics of Keto-Carotenoids	21
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	21
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	21
Investigating the Impact of Base Pair Mismatches on Cas13d Cleavage Efficiency Using Molecular Dynamics Simulations	21
Hydrogen-Induced Morphological Changes in Semi-Crystalline Polyamides Investigated by ¹³C Solid-State Nuclear Magnetic Resonance Techniques	21
Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents	21
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	21
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	21
Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach	21
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	21
Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance	21
The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway	21
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	21
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides	21
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	21
The Accommodation of Excess Charge in Binary Particle Lattices: A Many-Body Electrostatic Study	21
Interaction between Antimicrobial Peptide Magainin 2 and Nonlipid Components in the Bacterial Outer Envelope	20
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	20
Backmapping with Mapping and Isomeric Information	20
How Does an Anti-Cancer Peptide Passively Permeate the Plasma Membrane of a Cancer Cell and Not a Normal Cell?	20
Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field	20
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	20
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	20
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization	20
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments	20
Understanding the Influence of Gd Deposition on the MPI and MRI Performance of Fe₃O₄ Nanoparticles for Multimodal Imaging Applications	20
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	20
Microscopic Insights into the Solvation of Stapled Peptides–A Case Study of p53-MDM2	20
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	20
Statistical Mechanic and Phenomenological Approaches to Isomeric Effects in Thermodiffusion	20
Shear and Structural Relaxation in Superconcentrated Lithium Bis(trifluoromethanesulfonyl)amide Aqueous Solutions	20
The Membrane Dipole Potential and the Roles of Interfacial Water and Lipid Hydrocarbon Chains	20
Lipid-Mediated Aggregation of Influenza Fusion Peptide	20
Computational Reconstruction and Analysis of Structural Models of Avian Cryptochrome 4	20
Mechanism of F ₄₃₀ -Catalyzed Dehalogenations of Chloromethanes: A DFT Perspective	20
Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism	20
Line Shape Analysis of ¹⁹F NMR-Monitored Chemical Denaturation of a Fold-Switching Protein RfaH Reveals Its Slow Folding Dynamics	20
Why Aqueous KCl Is a Poor Reference System for the Angell–Walden Plot Used to Determine the “Ionicity” of Ionic Liquids and Electrolyte Solutions	20
Potential Distribution across Model Membranes	20
Mechanism of Melatonin Metabolism by CYP1A1: What Determines the Bifurcation Pathways of Hydroxylation versus Deformylation?	20
Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force A	20
Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations	19
Study on the Photophysics of Red-Emitting meso-Substituted α,α′-Dithiophene BODIPYs and Exploration of Their Application Potential	19
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	19
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	19
Riboswitch Distribution in the Human Gut Microbiome Reveals Common Metabolite Pathways	19
¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	19
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	19
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks	19
Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	19
Effect of Small Molecule Organic Matter on CH ₄ Adsorption and Desorption Characteristics in Coal	19
Synthesis, Mesophases, and Combined Thermal, Structural, and Spectroscopic Analysis of Photoresponsive Azobenzene Alkanoates ( 10OABOOC m	19
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	19
Deciphering the Mechanism of Carbon Dots toward Sequential Detection of Mercury and l -Cysteine: Excitation Wavelength Matters	19
Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	19
Ion/Water Network Structural Dynamics in Highly Concentrated Lithium Chloride and Lithium Bromide Solutions Probed with Ultrafast Infrared Spectroscopy	19
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	19
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	19