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Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores †
Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores †
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A statistical analysis of well production rates from UK oil and gas fields – Implications for carbon capture and storage
A statistical analysis of well production rates from UK oil and gas fields – Implications for carbon capture and storage
214 views
Mixed Quantum-Classical Molecular Dynamics Analysis of the Molecular-Level Mechanisms of Vibrational Frequency Shifts
Mixed Quantum-Classical Molecular Dynamics Analysis of the Molecular-Level Mechanisms of Vibrational Frequency Shifts
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On the Diffusion of Acetonitrile in Nanoscale Amorphous Silica Pores. Understanding Anisotropy and the Effects of Hydrogen Bonding
On the Diffusion of Acetonitrile in Nanoscale Amorphous Silica Pores. Understanding Anisotropy and the Effects of Hydrogen Bonding
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Umbrella Sampling of Solute Vibrational Line Shifts in Mixed Quantum−Classical Molecular Dynamics Simulations †
Umbrella Sampling of Solute Vibrational Line Shifts in Mixed Quantum−Classical Molecular Dynamics Simulations †
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Proton Transfer in Nanoconfined Polar Solvents. 1. Free Energies and Solute Position
Proton Transfer in Nanoconfined Polar Solvents. 1. Free Energies and Solute Position
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Simulations of the Vibrational Relaxation of I 2 in Xe
Simulations of the Vibrational Relaxation of I 2 in Xe
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On the Reorientation and Hydrogen-Bond Dynamics of Alcohols
On the Reorientation and Hydrogen-Bond Dynamics of Alcohols
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Role of Tunable Acid Catalysis in Decomposition of α-Hydroxyalkyl Hydroperoxides and Mechanistic Implications for Tropospheric Chemistry
Role of Tunable Acid Catalysis in Decomposition of α-Hydroxyalkyl Hydroperoxides and Mechanistic Implications for Tropospheric Chemistry
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Criegee Intermediate Reaction with CO: Mechanism, Barriers, Conformer-Dependence, and Implications for Ozonolysis Chemistry
Criegee Intermediate Reaction with CO: Mechanism, Barriers, Conformer-Dependence, and Implications for Ozonolysis Chemistry
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Barrierless tautomerization of Criegee intermediates via acid catalysis
Barrierless tautomerization of Criegee intermediates via acid catalysis
218 views
The Preparation and Reactions of Some Silanes Containing the Trifluorovinyl Group
The Preparation and Reactions of Some Silanes Containing the Trifluorovinyl Group
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Testing a Two-State Model of Nanoconfined Liquids:  Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores
Testing a Two-State Model of Nanoconfined Liquids:  Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores
212 views
Grand Canonical Monte Carlo Simulations of Acetonitrile Filling of Silica Pores of Varying Hydrophilicity/Hydrophobicity
Grand Canonical Monte Carlo Simulations of Acetonitrile Filling of Silica Pores of Varying Hydrophilicity/Hydrophobicity
219 views
Monte Carlo Simulations of Absorption and Fluorescence Spectra in Ellipsoidal Nanocavities
Monte Carlo Simulations of Absorption and Fluorescence Spectra in Ellipsoidal Nanocavities
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Solvation and Spectra of a Charge Transfer Solute in Ethanol Confined within Nanoscale Silica Pores
Solvation and Spectra of a Charge Transfer Solute in Ethanol Confined within Nanoscale Silica Pores
216 views
Reorientation Dynamics of Nanoconfined Acetonitrile: A Critical Examination of Two-State Models
Reorientation Dynamics of Nanoconfined Acetonitrile: A Critical Examination of Two-State Models
213 views
Time-Dependent Fluorescence in Nanoconfined Solvents. A Smoluchowski Equation Model Study
Time-Dependent Fluorescence in Nanoconfined Solvents. A Smoluchowski Equation Model Study
212 views
On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. I. Sensitivity Analysis
On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. I. Sensitivity Analysis
212 views
On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. II. Inversion of Spectra in Model Systems
On Obtaining Reactive Potential Energy Surfaces from Transition State Photodetachment Spectra. II. Inversion of Spectra in Model Systems
213 views