Emily A. Carter

Plasmon-Driven Charge Transfer Aids Selective Nonthermal Vibrational Excitation in Nitrobenzenethiol on Silver Nanoparticles: Insights from Embedded Correlated Wavefunction Calculations

Phillips Hutchison, John Mark P. Martirez, Emily A. Carter

In plasmonic photocatalysis, a commonly invoked reaction enhancement mechanism is the excitation of a metal-to-molecule charge transfer state, resulting in transient-ion formation. Once accessed, a transient-ion state leads to changes in the molecular geometry that can leave the molecule in a highly …

us (code pays fourni par la source)

Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics

Vidushi Sharma, Jan-Niklas Boyn, Emily A. Carter

In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca2+ and Mg2+. We employ a rare-event enhanced sampling approach within first-principles molecular dynamics to explore regions of …

us (code pays fourni par la source)

Role of Excited States in Charge-Carrier-Induced CO Desorption from Single-Atom Alloys: Insights into Charge Transfer from Correlated Wavefunction Calculations

Phillips Hutchison, Emily A. Carter

us (code pays fourni par la source)

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing

Xuezhi Bian, Emily A. Carter

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in …

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing

Xuezhi Bian, Emily A. Carter

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in …

us (code pays fourni par la source)

Insights into Nonelectroactive C–C Bond Formation on Cu(100) during Electrochemical CO 2 Reduction from Multiconfigurational Wavefunction Theory

John Mark P. Martirez, Emily A. Carter

High Resolution Image Download MS PowerPoint Slide Carbon–carbon (C–C) bond formation is necessary for hydrocarbon (and oxygenate) synthesis beyond methane (and formate/formic acid) during electrochemical CO and CO 2 reduction (ECOR and ECO 2 R). Cu has notable ability to form hydrocarbons …

us (code pays fourni par la source)

Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys

Phillips Hutchison, Ziyang Wei, Emily A. Carter

High Resolution Image Download MS PowerPoint Slide Single-atom alloys (SAAs) are an increasingly popular platform for heterogeneous catalysis because of their distinct electronic structures and ability to break catalytic linear scaling relationships. This popularity has led to a proliferation of computational studies …

us (code pays fourni par la source)

C–C Bond Formation during Electrochemical CO 2 Reduction on Pristine Cu(100) Unlikely to Involve Adsorbed CO at Any Potential

John Mark P. Martirez, Emily A. Carter

High Resolution Image Download MS PowerPoint Slide Formation of hydrocarbons containing two or more carbon atoms (C 2+ ) during heterogeneous electrochemical CO and CO 2 reduction (ECOR and ECO 2 R) only occurs, among pure metals, on Cu electrodes. Moreover, the …

us (code pays fourni par la source)

Learning Traversable Scene Structures for Embodied Navigation with Movable Object Constraints

James Walker, Emily A. Carter, Thomas J. Bennett, Sophie Hughes

Understanding how movable objects affect navigability is critical for embodied agents operating in realistic environments. This study proposes a learning-based approach to infer traversable scene structures under object mobility constraints. A neural graph encoder is trained to predict passability relations between spatial …

gb (code pays fourni par la source)

Learning Traversable Scene Structures for Embodied Navigation with Movable Object Constraints Authors

James Walker, Emily A. Carter, Thomas J. Bennett, Sophie Hughes

gb (code pays fourni par la source)

MIRAGE: Patient-Specific Mixed Reality Coaching for MRI via Depth-Only Markerless Registration and Immersive VR

Daniel R. Brooks, Emily A. Carter, Hu Guo, Rajesh Nair

Magnetic resonance imaging (MRI) is an indispensable diagnostic tool, yet the confined bore and acoustic noise can evoke considerable anxiety and claustrophobic reactions. High anxiety leads to motion artifacts, incomplete scans and reliance on pharmacological sedation. MIRAGE (Mixed Reality Anxiety Guidance Environment) …

Improving Adherence to Psychotherapy and Clinical Outcome in Patients With Late-Life Depression Through Gamified mHealth Technology

Yuqing Qiu, Emily A. Carter, Natalie C. Benda, Jo Anne Sirey et autres

us (code pays fourni par la source)