Carly Wickizer
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View article: Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra
Towards a Theoretical Understanding of Excitonic Properties of Pthalocyanine Thin Films. I. Low-Temperature Exciton Absorption Spectra Open
Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for achieving a long exciton coherence length and fast exciton diffusion. However, the dependence of their …
View article: Influence of structural moieties in squaraine dyes on optoacoustic signal shape and intensity
Influence of structural moieties in squaraine dyes on optoacoustic signal shape and intensity Open
Optoacoustic imaging has grown in clinical relevance due to inherent advantages in sensitivity, resolution, and imaging depth, but the development of contrast agents is lacking. This study assesses the influence of structural features of s…
View article: Training machine learning potentials for reactive systems: A Colab tutorial on basic models
Training machine learning potentials for reactive systems: A Colab tutorial on basic models Open
In the last several years, there has been a surge in the development of machine learning potential (MLP) models for describing molecular systems. We are interested in a particular area of this field — the training of system‐specific MLPs f…
View article: In vivo three-dimensional brain imaging with chemiluminescence probes in Alzheimer’s disease models
In vivo three-dimensional brain imaging with chemiluminescence probes in Alzheimer’s disease models Open
Optical three-dimensional (3D) molecular imaging is highly desirable for providing precise distribution of the target-of-interest in disease models. However, such 3D imaging is still far from wide applications in biomedical research; 3D br…
View article: The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models
The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models Open
In the last several years, there has been a surge in the development of machine learning potential (MLP) models for describing molecular systems. We are interested in a particular area of this field — the training of system-specific MLPs f…
View article: In Vivo Three-dimensional Brain Imaging with Chemiluminescence Probes in Alzheimer’s Disease Models
In Vivo Three-dimensional Brain Imaging with Chemiluminescence Probes in Alzheimer’s Disease Models Open
Optical three-dimensional (3D) molecular imaging is highly desirable for providing precise distribution of the target-of-interest in disease models. However, such 3D imaging is still far from wide applications in biomedical research; 3D br…
View article: Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient Open
Following the formulation of cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757–2778 (2019) and Yang et al., J. Chem. Phys. 155, 064107 (2021)], here, we report…
View article: Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient Open
Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the…
View article: Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient
Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient Open
Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the…