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Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations | The Journal of Physical Chemistry A
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Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy | Chemical Reviews
Tuning the Interfacial Dipole Moment of Spacer Cations for Charge Extraction in Efficient and Ultrastable Perovskite Solar Cells | The Journal of Physical Chemistry C
Temperature Limiting Thermostat - Landlord Thermostats
Nanostructure of Gasification Charcoal (Biochar) | Environmental Science & Technology
Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials | The Journal of Physical Chemistry B
Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity | Chemistry of Materials
Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes | The Journal of Physical Chemistry B
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Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identification of Small Molecule Solution-Phase Reactions | Journal of Chemical Theory and Computation
Deciphering the Nature of Temperature-Induced Phases of MAPbBr3 by Ab Initio Molecular Dynamics | Chemistry of Materials
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Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System | Journal of the American Chemical Society
MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal–Organic Frameworks | Journal of Chemical Information and Modeling
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications | Energy & Fuels
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Electrolyte Additive-Controlled Interfacial Models Enabling Stable Antimony Anodes for Lithium-Ion Batteries | The Journal of Physical Chemistry C
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Stabilizing Role of Water Solvation on Anion−π Interactions in Proteins | ACS Omega
Refined Force Field for Liquid Sulfolane with Particular Emphasis to Its Transport Characteristics | ACS Omega
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