| First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water |
29 |
| Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes |
25 |
| Going the Distance: Long-Range Conductivity in Protein and Peptide Bioelectronic Materials |
24 |
| Modeling the Phase-Change Memory Material, Ge2Sb2Te with a Machine-Learned Interatomic Potential |
22 |
| Hydrogenation of CO2 on ZnO/Cu(100) and ZnO/Cu(111) Catalysts: Role of Copper Structure and Metal-Oxide Interface in Methanol Synthesis |
22 |
| Influence of Ion Solvation on the Properties of Electrolyte Solutions |
22 |
| Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization |
21 |
| Flex ddG: Rosetta Ensemble-Based Estimation of Changes in Protein-Protein Binding Affinity upon Mutation |
20 |
| Mechanistic Study of Stress Relaxation in Urethane-Containing Polymer Networks |
20 |
| Transferable MARTINI Model of Poly(ethylene Oxide) |
20 |
| Effects of pH and Oxidants on the First Steps of Polydopamine Formation: A Thermodynamic Approach |
19 |
| Green Reduced Graphene Oxide Toughened Semi-IPN Monolith Hydrogel as Dual Responsive Drug Release System: Rheological, Physicomechanical, and Electrical Evaluations |
17 |
| Scalable Screening of Soft Matter: A Case Study of Mixtures of Ionic Liquids and Organic Solvents |
17 |
| Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational Landscapes |
17 |
| Sequence Effects on Size, Shape, and Structural Heterogeneity in Intrinsically Disordered Proteins |
16 |
| Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries |
16 |
| Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods |
16 |
| Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction |
16 |
| OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents |
15 |
| Is Indolinonic Hydroxylamine a Promising Artificial Antioxidant? |
15 |
| New Electrochemical Sensor Based on a Silver-Doped Iron Oxide Nanocomposite Coupled with Polyaniline and Its Sensing Application for Picomolar-Level Detection of Uric Acid in Human Blood and Urine Samples |
15 |
| The Effect of Gold Nanoparticle Concentration and Laser Fluence on the Laser-Induced Water Decomposition |
15 |
| Modified Entropy Scaling of the Transport Properties of the Lennard-Jones Fluid |
15 |
| Membrane Cholesterol Modulates Oligomeric Status and Peptide-Membrane Interaction of Severe Acute Respiratory Syndrome Coronavirus Fusion Peptide |
15 |
| Exploring GPCR-Lipid Interactions by Molecular Dynamics Simulations: Excitements, Challenges, and the Way Forward |
15 |
| Halogen Bonding beyond Crystals in Materials Science |
15 |
| Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions |
14 |
| Inherent Acidity of Perfluorosulfonic Acid Ionomer Dispersions and Implications for Ink Aggregation |
14 |
| Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis |
14 |
| A Lattice Model of Charge-Pattern-Dependent Polyampholyte Phase Separation |
14 |
| Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid-Lithium Salt Electrolytes |
14 |
| Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo |
14 |
| Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity |
14 |
| Glycerol Hydrogen-Bonding Network Dominates Structure and Collective Dynamics in a Deep Eutectic Solvent |
14 |
| Importance of Surface IrOx in Stabilizing RuO2 for Oxygen Evolution |
14 |
| Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of a Low-Cost Phosphonium-Based Deep Eutectic Solvent |
13 |
| Glass-Transition Temperature of the beta-Relaxation as the Major Predictive Parameter for Recrystallization of Neat Amorphous Drugs |
13 |
| Fluorescence Resonance Energy Transfer (FRET): A Powerful Tool for Probing Amphiphilic Polymer Aggregates and Supramolecular Polymers |
13 |
| Engineering Interface Structure to Improve Efficiency and Stability of Organometal Halide Perovskite Solar Cells |
13 |
| Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field |
13 |
| Physical Properties of Biomolecules at the Nanomaterial Interface |
13 |
| On the Use of the Angell-Walden Equation To Determine the Ionicity of Molten Salts and Ionic Liquids |
12 |
| Comprehensive Investigation of the Antioxidant and Pro-oxidant Effects of Phenolic Compounds: A Double-Edged Sword in the Context of Oxidative Stress? |
12 |
| Ion Correlation and Collective Dynamics in BMIM/BF4-Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit |
12 |
| Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution |
12 |
| Reorientation of Deeply Cooled Water in Mesoporous Silica: NMR Studies of the Pore-Size Dependence |
12 |
| Probing the Conformational and Energy Landscapes of KRAS Membrane Orientation |
12 |
| Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding? |
12 |
| Mechanistic Studies of the Inhibition of Insulin Fibril Formation by Rosmarinic Acid |
12 |
| Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations |
12 |
