eTD Explore

Open Access

Author:: Becca, Jeffrey
Title:: Understanding vibrational spectroscopy in complex environments through first principles modeling
Graduate Program:: Chemistry (PHD)
Keywords:: Vibrational spectroscopy
SERS
Raman
Plasmonics
File:: Download JeffreyBeccaThesis.pdf
Committee Members:: Benjamin Lear, Major Field Member
Gerald Knizia, Major Field Member
Lasse Jensen, Chair & Dissertation Advisor
Jorge Sofo, Outside Unit & Field Member
Philip Bevilacqua, Program Head/Chair

Restricted (Penn State Only)

Author:: Veenis, Andrew
Title:: Towards a Better Understanding of the Influence of Noncovalent Interactions on RNA Catalysis and the Properties of RNA Moieties
Graduate Program:: Chemistry (PHD)
Keywords:: RNA
Ribozyme
pKa
Cheminformatics
Bioinformatics
Molecular Dynamics
File:: Login to Download
Committee Members:: Lasse Jensen, Major Field Member
Song Tan, Outside Unit & Field Member
Joseph Cotruvo, Major Field Member
Philip Bevilacqua, Chair & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair

Restricted (Penn State Only)

Author:: Tanygin, Vivian Sergei
Title:: Surface Chemistry of Transition Metal Nanoparticles
Graduate Program:: Chemistry (PHD)
Keywords:: nanoparticles
xps
epr
chalcogen
noble metal
nanomaterials
inorganic
electronic properties
esr
morphology
surface chemistry
nmr
File:: Login to Download
Committee Members:: Benjamin Lear, Chair & Major Field Represnt
Lasse Jensen, Committee Member & Major Field Represnt
Raymond Schaak, Committee Member & Major Field Represnt
John Golbeck, Committee Member & Related Areas Repres
Philip Bevilacqua, Program Head/Chair
Benjamin James Lear, Dissertation Advisor

Open Access

Author:: Santos, Alyssa
Title:: An Exploration of Potential Energy Surfaces with an Application in N-Heterocyclic Carbenes on Metal Nanoparticles
Graduate Program:: Chemistry (PHD)
Keywords:: Potential Energy Surface
Geometry Optimization
Density Functional Theory
N-heterocyclic Carbenes
Metal Nanoparticles
Sigma Donation
Pi Backbonding
Graduate Education
File:: Download Alyssa_Santos_Dissertation.pdf
Committee Members:: Gerald Knizia, Chair & Dissertation Advisor
Lasse Jensen, Major Field Member
Susan Sinnott, Major Field Member
Adri van Duin, Outside Unit & Field Member
Philip Bevilacqua, Program Head/Chair

Restricted (Penn State Only)

Author:: Szukalo, Ryan
Title:: Predictive and Thermodynamically Transferable Coarse-Grained Models
Graduate Program:: Chemistry (PHD)
Keywords:: coarse-graining
transferability
representability
local density
File:: Login to Download
Committee Members:: William Noid, Chair & Dissertation Advisor
Lasse Jensen, Major Field Member
Susan Sinnott, Outside Unit & Field Member
John Asbury, Major Field Member
Philip Bevilacqua, Program Head/Chair

Open Access

Author:: Evangelisti, Benjamin
Title:: Development of an e-ReaxFF Potential for Silver Metal
Graduate Program:: Chemistry (PHD)
Keywords:: e-Reaxff
ReaxFF
Reactive Force Field
Empirical Force Field
Silver Metal
Molecular Dynamics
Polyvinylidene Fluoride
PVDF
File:: Download Benjamin_Evangelisti_PhD_thesis_3-23-23.pdf
Committee Members:: William Noid, Co-Chair of Committee
Gerald Knizia, Major Field Member
Lasse Jensen, Major Field Member
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit & Field Member
Adri van Duin, Co-Chair & Dissertation Advisor

Restricted (Penn State Only)

Author:: Chaudhry, Imran
Title:: Using Delta-Machine Learning to Accurately Predict Molecular Polarizabilites
Graduate Program:: Chemistry (MS)
Keywords:: Raman Spectroscopy
Electronic Structure Theory
Machine Learning
Chemistry
File:: Login to Download
Committee Members:: Lasse Jensen, Thesis Advisor/Co-Advisor
Edward Patrick O'Brien, Jr., Committee Member
Philip Bevilacqua, Program Head/Chair
Benjamin James Lear, Committee Member
Sharon Xiaolei Huang, Committee Member

Open Access

Author:: Persichetti, Joseph
Title:: Understanding the Role of Multiple Pathways in Enzyme Catalysis with a Hierarchical Markov State Model
Graduate Program:: Chemistry (PHD)
Keywords:: molecular dynamics
markov state model
QM/MM
enzyme kinetics
alanine dipeptide
dihydrofolate reductase
computational
free-energy simulations
finite-temperature string method
File:: Download Joseph_Persichetti_PhD_Thesis_FinalSubmission.pdf
Committee Members:: Lasse Jensen, Major Field Member
Howard Salis, Outside Unit & Field Member
Edward O'Brien, Chair & Dissertation Advisor
Squire Booker, Major Field Member
Philip Bevilacqua, Program Head/Chair

Open Access

Author:: Chen, Ran
Title:: Understanding Surface-enhanced Raman Scattering Using a Raman Bond Model
Graduate Program:: Chemistry (PHD)
Keywords:: Surface-enhanced Raman Scattering
Plasmonics
Raman Bond Model
Electronic Structure Methods
Density Functional Theory
File:: Download RanChen-PSUThesis.pdf
Committee Members:: Benjamin Lear, Major Field Member
William Noid, Major Field Member
Lasse Jensen, Chair & Dissertation Advisor
Michael Janik, Outside Unit & Field Member
Philip Bevilacqua, Program Head/Chair

Restricted (Penn State Only)

Author:: Yuan, Zhenghao
Title:: Generation and Detection of Resonant High Harmonic Generation in Few-Layer Molybdenum Disulfide
Graduate Program:: Chemistry (MS)
Keywords:: High Harmonic Generation
Molybdenum Disulfide
Solid State
File:: Login to Download
Committee Members:: Kenneth Luther Knappenberger, Jr., Thesis Advisor/Co-Advisor
John B Asbury, Committee Member
Philip Bevilacqua, Program Head/Chair
Lasse Jensen, Committee Member

Search