Tammie Nelson
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View article: Comparison and Convergence of Nonadiabatic Excited State Molecular Dynamics Methodologies
Comparison and Convergence of Nonadiabatic Excited State Molecular Dynamics Methodologies Open
View article: Methods and systems for J-coupled nuclear magnetic resonance
Methods and systems for J-coupled nuclear magnetic resonance Open
A nuclear magnetic resonance (NMR) system is configured to detect combinatorial signatures stemming from homonuclear and heteronuclear J-couplings. The system comprises a pre-polarization system, a detector, and NMR electronics, wherein th…
View article: Radiolytic degradation of dodecane substituted with common energetic functional groups
Radiolytic degradation of dodecane substituted with common energetic functional groups Open
The relative radiolytic stability of dodecane functionalized with common energetic functional groups was explored with gamma irradiation and probed by various analytical techniques.
View article: Modeling Photolytic Decomposition of Energetically Functionalized Dodecanes
Modeling Photolytic Decomposition of Energetically Functionalized Dodecanes Open
The photolytic stability of explosives and energetic functional groups is of importance for those who regularly handle or are exposed to explosives in typical environmental conditions. This study models the photolytic degradation of dodeca…
View article: LDRD-DR: Accelerating Nuclear Fuel Qualification through Integrated Multiscale and Multiphysics Models [Slides]
LDRD-DR: Accelerating Nuclear Fuel Qualification through Integrated Multiscale and Multiphysics Models [Slides] Open
Nuclear fuel qualification implies ensuring that a new fuel can safely operate in a reactor under both normal and accident conditions. Historically, extensive irradiation campaigns probe fuel performance relationships and interconnections …
View article: Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw
Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw Open
We examine the redistribution of energy between electronic and vibrational degrees of freedom that takes place between a π-conjugated oligomer, a phenylene-butadiynylene, and two identical boron-dipyrromethene (bodipy) end-caps using femto…
View article: Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials
Implemented advance Surface-Hopping functional in time dependent Density Functional Theory (TDDFT) simulator package for modeling of nonlinear X-ray spectroscopy in complex molecular materials Open
in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charg…
View article: DFT for design and characterization of functional materials [Slides]
DFT for design and characterization of functional materials [Slides] Open
with suppressed water swelling and fast proton transport for hydrogen fuel cells. Through the research in this project, the iptycene strategy has established a new paradigm of macromolecular design for harnessing free volume microporosity …
View article: Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence
Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence Open
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of nuclei to semiclassic…
View article: Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?
Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful? Open
Simulation of electronic dynamics in realistically large molecular systems is a demanding task that has not yet achieved the same level of quantitative prediction already realized for its static counterpart. This is particularly true for p…
View article: Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime
Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime Open
Chemical analysis via nuclear magnetic resonance (NMR) spectroscopy using permanent magnets, rather than superconducting magnets, is a rapidly developing field. Performing the NMR measurement in the strong heteronuclear J-coupling regime h…
View article: Model for the electrical conductivity in dense plasma mixtures
Model for the electrical conductivity in dense plasma mixtures Open
View article: Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems
Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems Open
Nonadiabatic Molecular Dynamics (NAMD) of excited states has been widely used in the simulation of photoinduced phenomena. However, the inability to treat bond breaking and forming processes with single-reference electronic structure metho…
View article: Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz)<sub>3</sub>]<sub><i>n</i></sub>[ClO<sub>4</sub>]<sub>2<i>n</i></sub>
Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz)<sub>3</sub>]<sub><i>n</i></sub>[ClO<sub>4</sub>]<sub>2<i>n</i></sub> Open
Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these changes could affect the mechanical and initiation sensitivity of the explosive a…
View article: Tabular electrical conductivity for aluminium
Tabular electrical conductivity for aluminium Open
A new Sesame‐type table for the electrical conductivity of aluminium is described. The table is based on density functional theory calculations and ranges from 10 −3 to 1 times solid density (2.7 g/cm 3 ), and from 10 −2 to 10 3 eV in temp…
View article: Non-Adiabatic Molecular Dynamics of Molecules in the Presence of Strong Light-Matter Interactions
Non-Adiabatic Molecular Dynamics of Molecules in the Presence of Strong Light-Matter Interactions Open
When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) become the fundamental excitations in …
View article: LANL Capabilities for Opioid Screener (DHS proposal preparation with QFS)
LANL Capabilities for Opioid Screener (DHS proposal preparation with QFS) Open
This report is a proposal preparation and defense for the Department of Homeland Security (DHS). It discusses capabilities for opioid screeners, previous successes, and suggestions for future use.
View article: Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions
Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions Open
Hot-carrier generation from surface plasmon decay has found applications in many branches of physics, chemistry, materials science, and energy science. Recent reports demonstrated that the hot carriers generated from plasmon decay in nanop…
View article: Site-Specific Photodecomposition in Conjugated Energetic Materials
Site-Specific Photodecomposition in Conjugated Energetic Materials Open
Nonadiabatic excited-state molecular dynamics (NEXMD) has been used to study photodecomposition in a class of recently synthesized bicyclic conjugated energetic materials (CEMs) composed of fused tetrazole and tetrazine derivatives with in…
View article: Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics Open
Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic …
View article: Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics Open
View article: Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores Open
The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excita…
View article: Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores Open
The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excita…
View article: Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials
Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials Open
Understanding and controlling excited state dynamics lies at the heart of all our efforts to design photoactive materials with desired functionality. This tailor-design approach has become the standard for many technological applications (…
View article: Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop
Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop Open
The phonon bottleneck in the nonradiative relaxation of a pyrene-based nanohoop slows down electronic relaxation and allows multi-channel relaxation.
View article: Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles
Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles Open
The interchromophoric energy-transfer pathways between weakly coupled units in a π-conjugated phenylene-ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approac…
View article: Two-Photon Absorption in Conjugated Energetic Molecules
Two-Photon Absorption in Conjugated Energetic Molecules Open
Time-dependent density functional theory (TD-DFT) was used to investigate the relationship between molecular structure and the one- and two-photon absorption (OPA and TPA, respectively) properties of novel and recently synthesized conjugat…
View article: Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states
Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states Open
View article: Ultrafast Photodissociation Dynamics of Nitromethane
Ultrafast Photodissociation Dynamics of Nitromethane Open
Nitromethane (NM), a high explosive (HE) with low sensitivity, is known to undergo photolysis upon ultraviolet (UV) irradiation. The optical transparency, homogeneity, and extensive study of NM make it an ideal system for studying photodis…
View article: Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent
Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent Open