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 2022-06-01 to 2026-06-01.)

Article	Citations
Greater Influence of Density on the Electrical Properties of an Organic Semiconductor Glass Compared to Molecular Orientation	454
Optical Properties and Excited-State Dynamics of Safranin O Monomers and Dimers in Aqueous Solution	156
Phase Separation and Ion Diffusion in Ionic Liquid, Organic Solvent, and Lithium Salt Electrolyte Mixtures	131
Kinetics of Shear-Induced Structural Ordering in Dense Colloids	118
Modeling Non-additive Effects in Neighboring Chemically Identical Fluorophores	113
Microwave Hyperpolarization Effect─An Orthogonal Incoherent Microwave Field Heating Study	107
Correction to “Toward Gene-Correlated Spatially Resolved Metabolomics with Fingerprint Coherent Raman Imaging”	102
Electrocoalescence Behavior of Droplets Dispersed with Na₂CO₃ in Oil under the Electromagnetic Synergy Field	89
Temperature-Dependent Trimethylamine N-Oxide Induced the Formation of Substance P Dimers	84
Distinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling	73
Differential Capacitance Spectroscopy for Real-Time Monitoring of RNA Amplification	71
Validation of the “Stoichiometric Hydration Ice-Bridge Model” Provides Method To Predict Protein Folding Energetics	68
Improvement of Diffusion Coefficient Prediction by Active Learning	68
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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	58
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Trapping of a Mononitrosyl Nonheme Intermediate of Nitric Oxide Reductase by Cryo-Photolysis of Caged Nitric Oxide	55
Binding of Homeodomain Proteins to DNA with Hoogsteen Base Pair	55
Molecular Modeling, Virtual Screening, and Molecular Dynamics for Leishmania infantum Methionyl-tRNA Synthetase	55
Role of Alkali Cations in DNA–Thioflavin T Interaction	52
Integrating Network Pharmacology to Investigate the Mechanism of Ginsenoside Compound K Against Coronavirus	51
Temperature-Dependent Speciation of Ni(II) in Molten Chloride, Bromide, and Iodide Salts	51

Molecular Dynamics Simulations of Ideal Living Polymerization: Terminal Model and Kinetic Aspects	48
Molecular Dynamics and Free Energy Calculations of Dicyclohexano-18-crown-6 Diastereoisomers with Sm²⁺, Eu²⁺, Dy²⁺, Yb²⁺, Cf²⁺, and Three Halide	47
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In Situ Observation of Dicalcium Phosphate Monohydrate Formation and Phase Transformation	46
Liquid Water: A Single Approach to Its Two Continuous Phase Transitions	46
Blocker Effect on Diffusion Resistance of a Membrane Channel: Dependence on the Blocker Geometry	46
Insight Into Interfacial Behaviors between Doxorubicin and Zwitterion/PAMAM/CQD Hybrid Nanocarrier. A Molecular Dynamics Simulations Study	45
Sensitivity Analysis of ReaxFF Potential: The Case of Si/O System	45
Effects of Aqueous Isotopic Substitution on the Adsorption Dynamics and Dilational Rheology of β-Lactoglobulin Layers at the Water/Air Interface	45
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers	44
Impact of Synergy Partner Cel7B on Cel7A Binding Rates: Insights from Single-Molecule Data	43
Erratum to “Protonation of Strained Epoxy Resin under Wet Conditions via First-Principles Calculations Using the H⁺-Shift Method”	42
Tribute to José N. Onuchic	42
Possibility of Using Ferrocene as the Cyclic Voltammetry Probe to Investigate the Polarities of Ionic Liquids	41
Ligand-Dependent Volumetric Characterization of Manganese Riboswitch Folding: A High-Pressure Single-Molecule Kinetic Study	41
Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations	41
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Fluorine-Assisted Self-Assembly Triggers Peculiarities in Molecular Dynamics of a Polar Glass-Former	40
Enhanced Exploration of Protein Conformational Space through Integration of Ultra-Coarse-Grained Models to Multiscale Workflows	39
Ganglioside GM1 Drives Hemin and Protoporphyrin Adsorption in Phospholipid Membranes: A Structural Study	38
Characterizing the Ligand Shell Morphology of PEG-Coated ZnO Nanocrystals Using FRET Spectroscopy	38
Thermal Transport in Poly(p-phenylene): Anomalous Dimensionality Dependence and Role of π–π Stacking	37
Fluorescence Resonance Energy Transfer in a Supramolecular Assembly of Luminescent Silver Nanoclusters and a Cucurbit[8]uril-Based Host–Guest System	37
Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks	37
Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO₂ Absorption Efficiency	36
Microscopic Insights into Hydrate Cage Decomposition and CO₂ Release of CO₂⁺ TBAB Double Hydrate in Cold Energy Discharge	36
Free Energy Analysis of Solid–Liquid Coexistence in Water Under Superhydrophilic Cylindrical Confinement	36
Uncovering the Molecular Interactions Underlying MBD2 and MBD3 Phase Separation	35
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation	34
Studies of DNA ‘Breathing’ by Polarization-Sweep Single-Molecule Fluorescence Microscopy of Exciton-Coupled (iCy3)₂ Dimer-Labeled DNA Fork Constructs	34
Effect of Exogenous Glucose on Molecular Transport through Bacterial Membranes Studied by Second Harmonic Light Scattering	34
Binding of Multiple DEHP ^– Extractants to Er ³⁺ in Bulk Water and at the Liquid–Liquid Interface	33
Structural Rearrangement of the AT1 Receptor Modulated by Membrane Thickness and Tension	33
Impact of Inert Crowders on Host–Guest Recognition Process	33
Binding Mode of Dimeric Kindlin-2 to F-Actin: An Integrated Computational and Experimental Study	33
Structure-Dependence and Mechanistic Insights into the Piezoelectric Effect in Ionic Liquids	32
Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy	32
High Pressure Light Scattering of Therapeutic Proteins To Probe Aggregation and Protein–Protein Interactions	32
Estimation of Polaron Delocalization Lengths in Conjugated Organic Polymers	32
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities	32
Multifractality in Surface Potential for Cancer Diagnosis	32
Protic Ionic Liquid–H ₂ O Mixtures─Structure, Interactions, and Structure–Property Relationships	32
From Flux to Function: Extracting Mechanistic Insights from Ion Channels via I – V and	32
Free-Energy Calculations of Biomolecular Processes: Methods Development, Benchmarking, and Applications	32
OH Stretching and Libration Bands of Solitary Water in Ionic Liquids and Dipolar Solvents Share a Single Dependence on Solvent Polarity	31
Two Receptor Binding Strategy of SARS-CoV-2 Is Mediated by Both the N-Terminal and Receptor-Binding Spike Domain	31
Thylakoid Composition Facilitates Chlorophyll a Dimerization through Stronger Interlipid Interactions	31
Cholesterol-Dependent Conformational Modulation and Binding Hotspots of P2RX7: Insights from Molecular Dynamics Simulations and Structural Analyses	31
Cy3 Cyanine Dye with Strong Fluorescence Enhancement for AGRO100 and Its Derivative	31
NMR Studies on the Interaction of Anticancer Drug Doxorubicin with Membrane Mimetic SDS	31

Evaluating the Conformations and Dynamics of Peptoid Macrocycles	31
Unravelling the Roles of Integral Polypeptides in Excitation Energy Transfer of Photosynthetic RC-LH1 Supercomplexes	31
Cannabidiol (CBD) Induces Lipid Microdomain Disruption or Budding in Ternary Mixtures	31
Non-equilibrium Effects of Polymer Dynamics under Nanometer Confinement: Effects of Architecture and Molar Mass	30
Statin Action Targets Lipid Rafts of Cell Membranes: GIXD/PM-IRRAS Investigation of Langmuir Monolayers	30
Conformational Flexibility of Solvent Molecules Enables Li-Ion Hopping in Highly Concentrated Electrolytes	30
Structural Polymorphs of Self-Assembled Brome Mosaic Virus Capsid Protein	30
Resonance Raman Studies on Heme Ligand Stretching Modes in Methionine80-Depleted Cytochrome c: Fe–His, Fe–O₂, and O–O Stretching Modes	30
Non-Markovian Electron Transfer in Ligand–Receptor Complexes: Insights from Non-Gaussian Anharmonic Baths	30
Critical Thicknesses of Free-Standing Thin Films of Molten Polymers: A Multiscale Simulation Study	29
An Attempt of Seeking Favorable Binding Free Energy Prediction Schemes Considering the Entropic Effect on Fis-DNA Binding	29
Insertion and Anchoring of the HIV-1 Fusion Peptide into a Complex Membrane Mimicking the Human T-Cell	29
Large Stokes-Shifted Photoluminescence of Sulfur-Containing Imide Compounds and Polyimides Induced by Transient Conformational Changes upon Excitation	29
Structure and Crystallization Behavior of Aqueous K ₂ SO ₄ –MgSO ₄	29
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	29
Investigating Different Dynamic pHP1α States in Their KCl-Mediated Liquid–Liquid Phase Separation (LLPS) Using Solid-State NMR (SSNMR) and Molecular Dynamic (MD) Simulations	29
Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced Sampling	29
Molecular Insights into Single-Chain Lipid Modulation of Acid-Sensing Ion Channel 3	29
The Role of Electron Donating Ability of Pendant Groups in the Photophysics of Donor–Acceptor–Donor Diaminoterephthalate Derivatives	28
Molecular Environment Modulates CO ₂ Liberation from Carboxy-Biotin	28
Design Rules for Expanding PAM Compatibility in CRISPR-Cas9 from the VQR, VRER and EQR variants	28
From LUVs to GUVs─How to Cover Micrometer-Sized Pores with Membranes	28
Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments	28
Unusual Robustness of Neurotransmitter Vesicle Membranes against Serotonin-Induced Perturbations	28
Bond Bundle Analysis of Ketosteroid Isomerase	28
Accumulation and Stretching of DNA Molecules in Temperature-Induced Concentration Gradients	27
Determining Chemical Microheterogeneity from the Analysis of Absorption and Luminescence Transient Signals	27
Intramolecular Singlet Fission Coupled with Intermolecular Triplet Separation as a Strategy to Achieve High Triplet Yields in Fluorene-Based Small Molecules	27
Calculation of Charge Transport Phenomena and Mobility Analysis in the Insulating Oil Using First Principle and Marcus Theory	27
New Insights into Intersystem Crossing in Substituted Aromatics: Singlet–Triplet Conversion in Carbonyl-Substituted Anthracenes	27
Comparative Investigation of the Microstructure of MgCl₂ Aqueous Solutions Using Different X-ray Scattering Sources, Raman Spectroscopy, and Atomistic Simulations	27
Modulation of Delayed Fluorescence Guided by Conformational Effect-Mediated Thermally Enhanced Phosphorescence in Phenothiazines–Quinoline–Cl Conjugates	27
Tear Film Stability as a Function of Tunable Mucin Concentration Attached to Supported Lipid Bilayers	27
Correlation of Macroscopic Surface Tension and Microscopic Surface Composition of Binary Ionic Liquid Mixtures with Common Cations and Anions of Different Size	26
Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein	26
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl₂	26
Hydration Structure of Na ⁺ and K ⁺ Ions in Solution Predicted by Data-Driven Many-Body Potentials	26
Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening	26
Molecular-Scale Simulation of Wetting of Actin Filaments by Protein Droplets	26
DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups	26
A New Force Field for OH^– for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions	26
Reactivity of Monoethanolamine at the Air–Water Interface and Implications for CO₂ Capture	26
A Fresh Perspective on the Internal Plasticizing Effect in Non-Polymeric Glass-Formers	25
Entropic Origin of Ionic Interactions in Polar Solvents	25
Spherical Boundary Conditions: A Topological Framework for Isotropic Collective Dynamics	25
Effect of Mg ²⁺ Ions on Transport Properties in Molten Chloride Fast Reactor Fuels	25
Water-Network-Triggered Breakdown: Multiscale Theoretical Insights into PET Hydrolysis under Working Conditions	25
Temperature Dependence of Intermolecular Dynamics and Liquid Properties of Deep Eutectic Solvent, Reline	25
In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations	25
Multiscale Simulations on Synaptic Signal Transduction of Energy-Harvesting P(VDF-TrFE)-Based Artificial Retina	25
Application of Amber Suppression To Study the Role of Tyr M210 in Electron Transfer in Rhodobacter sphaeroides Photosynthetic Reaction Centers	25
Molecular Insights into the Penetration Enhancement Mechanism of Terpenes to Skin	25
Ionic Liquid-Enhanced Interfaces to Boost Reactive CO ₂ Capture	25
Novel Capillary Effect in a Curled Open Capillary Tube	25
Structure and Dynamics of Hydrofluorocarbon/Ionic Liquid Mixtures: An Experimental and Molecular Dynamics Study	25
To Quench or Not: Extending a β-Carboline Fluorophore for TNT Detection in Aqueous Media via Simultaneous ESPT Destabilization and AIE	25
Laurdan Discerns Lipid Membrane Hydration and Cholesterol Content	25
Unusual Nonlinearity and Nonexponentiality in Glass-Forming Polymers Governed by Ionic Interactions	25
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)	25
Self-Assembly of Binary Nanocrystals Grafted with End-Functionalized Polymers: A Molecular Dynamics Simulation Study	25
Dissolved Cellulose Couples with Flow and Capillarity to Affect Ionic Liquid Crystallization: An X-ray Diffraction and Raman Spectroscopy Study	25
Development of Force Field Parameters for the Simulation of Single- and Double-Stranded DNA Molecules and DNA–Protein Complexes	24
Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations	24
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Ternary Potassium Single Cation Ionic Liquid Electrolyte for Potassium Secondary Batteries	24
Cluster Structure and Ordering in the Nucleation and Growth of Binary Molecular Mixtures	24
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Coarse-Grained Insights into Insulin Aspart Adsorption on Plasticized Poly(vinyl chloride) (PVC) Surfaces	24
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─An Isolated Flavonoid from Honey and Propolis	24
Contrasting Changes in Strongly and Weakly Bound Hydration Water of a Protein upon Denaturation	24
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Unraveling the Molecular Complexity of N-Terminus Huntingtin Oligomers: Insights into Polymorphic Structures	23
Bridging Soft Interaction and Excluded Volume in Crowded Milieu through Subtle Protein Dynamics	23
Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures	23
Molecular Dynamics Simulations of the Eye Lens Water Channel Aquaporin 0 from Fish	23
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Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective	23
Partition Constant of Binary Mixtures for the Equilibrium between a Bulk and a Confined Phase	23
Interpretable Attribution Assignment for Octanol–Water Partition Coefficient	23
Equation of State of Charged Rod Dispersions	23
Study on the Photophysics of Red-Emitting meso-Substituted α,α′-Dithiophene BODIPYs and Exploration of Their Application Potential	23
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Structure and Physicochemical Properties of Solutions of Lithium Polysulfides in Tetrasolvate of Lithium Perchlorate with Sulfolane Molecular Dynamics Modeling	23
Effect of Slip-Spring Parameters on the Dynamics and Rheology of Soft, Coarse-Grained Polymer Models	23
Thermodynamic Details of Pinholin S²¹68 Activation Revealed Using Alchemical Free Energy Simulations	23
A Review of 2024 at The Journal of Physical Chemistry	23
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¹⁷O Solid-State NMR Spectroscopy of Lipid Membranes	23
Fluoxetine Alters the Biophysics of DPPC and DPPG Bilayers through Phase-Dependent and Electrostatic Interactions	22
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Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment	22
Deciphering the Mechanism of Carbon Dots toward Sequential Detection of Mercury and l -Cysteine: Excitation Wavelength Matters	22
Acidic Conditions Impact Hydrophobe Transfer across the Oil–Water Interface in Unusual Ways	22
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	22
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water	22
Different pK_a Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly	22
Lithium ion Speciation in Cyclic Solvents: Impact of Anion Charge Delocalization and Solvent Polarizability	22
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism	22
Shear and Structural Relaxation in Superconcentrated Lithium Bis(trifluoromethanesulfonyl)amide Aqueous Solutions	22
Effect of Alkyl Chain Length on the Magnitude of Dynamically Correlated Molecules and Dynamical Crossover in Alkyltriethylammonium-Based Ionic Liquids	22
The Accommodation of Excess Charge in Binary Particle Lattices: A Many-Body Electrostatic Study	22
Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations	22
Water Clustering in Polyvinyl Butyral (PVB): Evidenced by Diffusion and Sorption Experiments	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
Elucidating Physicochemical Features of Holin Proteins Responsible for Bacterial Cell Lysis	22
Galectin-3 Binding to α₅β₁ Integrin in Pore Suspended Biomembranes	22
Potential Distribution across Model Membranes	22
Machine Learning Potential-Driven Investigation of NEPE Matrix: Mechanical Properties and Failure Mechanism	22
Deciphering the Third Phase Structure in Uranium Extraction with Aliphatic Amines Using Combined Small-Angle X-ray and Neutron Scattering	22
Role of pH in Modulating RNA–Protein Interactions in TRBP2-dsRBD2: An Interplay between Conformational Dynamics and Electrostatic Interactions	21
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study	21
Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water	21
Hydrogen-Induced Morphological Changes in Semi-Crystalline Polyamides Investigated by ¹³C Solid-State Nuclear Magnetic Resonance Techniques	21
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides	21
Hydroxy-Functionalized Ionic Liquids under Pressure: The Influence on Hydrogen Bonding between Ions of Opposite and Like Charges	21
Design of a Novel Peptide with Esterolytic Activity toward PET by Mimicking the Catalytic Motif of Serine Hydrolases	21
Synthesis, Characteristics, and Thermodynamic Properties of the Ionic Liquid [Na][TOTO] and Its Binary Mixtures with Different Solvents	21
Computational Reconstruction and Analysis of Structural Models of Avian Cryptochrome 4	21
Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers	21
Transition and Regulation of MicroRNA Let-7a Conformation at the Membrane Interface by Different Ionic Solutions	21
Role of Unimers to Polymersomes Transition in Pluronic Blends for Controlled and Designated Drug Conveyance	21
Effect of Mixture Composition on the Photophysics of Indoline Dyes in Imidazolium Ionic Liquid-Molecular Solvent Mixtures: A Femtosecond Transient Absorption Study	21
Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations	21
Unveiling GruPol: Predicting Electric and Electrostatic Properties of Macromolecules via the Building Block Approach	21
Anisotropic and Finite Effects on Intermolecular Vibration and Relaxation Dynamics: Low-Frequency Raman Spectroscopy of Water Film and Droplet on Graphene by Molecular Dynamics Simulations	21
Structure–Stability Relationship in Aqueous Colloids of Latex Particles and Gemini Surfactants	21
Molecular Dynamics Simulations on Spike Protein Mutants Binding with Human β Defensin Type 2	21
Effect of Small Molecule Organic Matter on CH ₄ Adsorption and Desorption Characteristics in Coal	21
Demystifying Preferential Solvation Phenomena	21
G-Tetrad-Selective Ligand Binding Kinetics in G-Quadruplex DNA Probed with Fluorescence Correlation Spectroscopy	20
Investigating the Impact of Base Pair Mismatches on Cas13d Cleavage Efficiency Using Molecular Dynamics Simulations	20
Theoretical Investigation on the Metamaterials Based on the Magnetic Template-Assisted Self-Assembly of Magnetic–Plasmonic Nanoparticles for Adjustable Photonic Responses	20
Noncovalent S–S···S–S Interactions between Disulfide Bridges in Proteins: A Combined PDB Analysis and Quantum Chemical Study	20
Mechanism of F ₄₃₀ -Catalyzed Dehalogenations of Chloromethanes: A DFT Perspective	20
Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble	20
Solvation Shell Structures of Ammonia in Reline and Ethaline Deep Eutectic Solvents	20
Computationally-Aided Modeling of Hsp70–Client Interactions: Past, Present, and Future	20
Dynamics of Aβ42 Tetramer by REST2-CHARMM36m Simulations	20
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations	20
Phase Diagram of Aqueous Solutions of LiCl: a Study of Concentration Effects on the Anomalies of Water	20
Viscoelasticity of Low-Molecular-Weight Polyelectrolytes	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
Classical Density Functional Theory Coupled to the SAFT-VR Mie Equation of State: Extension to Associating Fluids	20
Exploring Water Beyond the Solvent: Insights into Density Fluctuations and EGFP Unfolding via Luminescence Thermometry	20
Energy Transport in Class B GPCRs: Role of Protein–Water Dynamics and Activation	20
RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation	19
Ionic Liquids as Antibacterial and Drug Delivery Agents: How Cationic Amphiphilic Structure Controls Morphology Changes in Lipid Bilayers and Penetration Mechanism	19
A New Set of Combining Rules for Mie (λ, 6) Potential	19
Diffusion Behaviors of CaCl₂–NaCl Molten Salt under an Electric Field: A Deep Potential Molecular Dynamics Simulation	19
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	19
SARS-CoV-2 Omicron Subvariants Do Not Differ Much in Binding Affinity to Human ACE2: A Molecular Dynamics Study	19
Design of Crystal Growth Dimensionality in Synthetic Wax: The Kinetics of Nonisothermal Crystallization Processes	19
First-Principles Study on Formation Mechanism of Six-Coordinated Si in Silicophosphate Glass	19
Dissecting Molecular Interactions in Aqueous Deep Eutectic Solvents: A Multi-Scale Study of Choline- and Acetylcholine-Based Propylene Glycol Isomers	19
Pouring SIRAH on NAMD	19
Combined Experimental and Computational Study on the Structure–Property Relationships of Mono- and Dicationic Imidazolium Ionic Liquids for CO ₂ Capt	19
Early α-Synuclein Heterodimerization Kinetics Predict Parkinson’s Disease Onset	19
Sampling Challenges of MM/PBSA Binding Energy Calculations	19
Atomic-Scale Europium Solute Landscape Governs the Local Structure and Transport Properties of the Molten FLiBe Salt	19
Computational Model Study of the Experimentally Suggested Mechanism for Nitrogenase	19
Ligand Binding-Induced Cellular Membrane Deformation is Correlated with the Changes in Membrane Stiffness	19
Automatic Multiscale Method of Building up a Cross-linked Polymer Reaction System: Bridging SMILES to the Multiscale Molecular Dynamics Simulation	19
Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450 _OleT	19
Synthesis, Mesophases, and Combined Thermal, Structural, and Spectroscopic Analysis of Photoresponsive Azobenzene Alkanoates ( 10OABOOC m	19
Thermodynamic Study of Alkylsilane and Alkylsiloxane-Based Ionic Liquids	19
Analysis of the Effects of Ionic Liquid Properties on Electrospray Thruster Performance	19
Nonconjugated Substituents Modulate Excited-State Dynamics of Keto-Carotenoids	19
CRDBP Protein Phase Separation and Its Recruitment to β-Catenin Protein in a Single Living Cell	18
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