Mark A. Ratner
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View article: Size Dependence of Atomic Cluster Properties in Mesoscopic Range (Monte Carlo Modeling)
Size Dependence of Atomic Cluster Properties in Mesoscopic Range (Monte Carlo Modeling) Open
A modified Monte Carlo method was developed that mimics phase transitionss in atomic clusters and implemented to obtain for the first time via computer modeling size dependencies of an argon cluster properties in the mesoscopic size range …
View article: Aluminum metallic nanoparticle-polymer nanocomposites for energy storage
Aluminum metallic nanoparticle-polymer nanocomposites for energy storage Open
A nanoparticle composition comprising a substrate comprising a metal oxide component and an aluminum oxide component; and a metallocene olefin polymerization catalyst component coupled to the substrate is disclosed. The metal oxide compone…
View article: An Analysis of the Nutritional Adequacy of Mass-Marketed Vegan Recipes
An Analysis of the Nutritional Adequacy of Mass-Marketed Vegan Recipes Open
The popularity of plant-based and vegan diets has grown in recent years. While following a vegan diet has been associated with various health benefits, the intake of certain vitamins and minerals including vitamins B12 and D, calcium, and …
View article: Second Linear Response Theory and the Analytic Calculation of Excited-State Properties
Second Linear Response Theory and the Analytic Calculation of Excited-State Properties Open
We present a method based on second linear response time-dependent density functional theory (TDDFT) to calculate permanent and transition multipoles of excited states, which are required to compute excited-state absorption/emission spectr…
View article: Influence of Vibronic Coupling on Ultrafast Singlet Fission in a Linear Terrylenediimide Dimer
Influence of Vibronic Coupling on Ultrafast Singlet Fission in a Linear Terrylenediimide Dimer Open
Singlet fission (SF) is a photophysical process capable of boosting the efficiency of solar cells. Recent experimental investigations into the mechanism of SF provide evidence for coherent mixing between the singlet, triplet, and charge tr…
View article: Thermodynamics and Mechanism of a Photocatalyzed Stereoselective [2 + 2] Cycloaddition on a CdSe Quantum Dot
Thermodynamics and Mechanism of a Photocatalyzed Stereoselective [2 + 2] Cycloaddition on a CdSe Quantum Dot Open
Colloidal quantum dots (QDs) have shown promise over the last few decades for a range of applications including single photon emission, in vivo imaging and photocatalysis. Recent experiments demonstrated that QDs impart stereoselectivity t…
View article: Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations
Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations Open
We recently proposed domain separated density functional theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. This work discusses the appli…
View article: Quantum embedding for material chemistry based on domain separation and open subsystems
Quantum embedding for material chemistry based on domain separation and open subsystems Open
This perspective considers two theories we recently proposed to perform quantum embedding calculations for chemical systems: domain‐separated density functional theory (DS‐DFT) and locally coupled open subsystems (LCOS). The development in…
View article: Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences Open
Quantum mechanical embedding methods hold the promise to transform not just the way calculations are performed, but to significantly reduce computational costs and improve scaling for macro-molecular systems containing hundreds if not thou…
View article: Analytical Approaches To Identify Plasmon-like Excited States in Bare and Ligand-Protected Metal Nanoclusters
Analytical Approaches To Identify Plasmon-like Excited States in Bare and Ligand-Protected Metal Nanoclusters Open
Noble metal nanoclusters containing dozens to hundreds of metal atoms are of great interest because of their unique optical properties. Classical electrodynamics fails to describe the optical properties of clusters smaller than ~5 nm, so q…
View article: Atom vacancies and electronic transmission Stark effects in boron nanoflake junctions
Atom vacancies and electronic transmission Stark effects in boron nanoflake junctions Open
A new type of Stark effect was observed in the electronic transmission as a function of voltage bias for vacancy-specific boron nanoflakes.
View article: Are Transport Models Able To Predict Charge Carrier Mobilities in Organic Semiconductors?
Are Transport Models Able To Predict Charge Carrier Mobilities in Organic Semiconductors? Open
Organic photovoltaic devices have been steadily becoming more efficient through a combination of reduction in voltage losses, minimization of recombination pathways, and an increase in dimensionality of charge carrier pathways. However, a …
View article: Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts
Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts Open
Charge transport occurs in a range of biomolecular systems, whose structures have covalent and noncovalent bonds. Understanding from these systems have yet to translate into molecular junction devices. We design junctions which have hydrog…
View article: Exploring scientific images with creativity and insight
Exploring scientific images with creativity and insight Open
Felice Frankel’s Picturing Science and Engineering is, in a word, remarkable. Despite its length—more than 450 pages—it took me only two days to read. It is a fascinating, wonderful volume that will encourage its readers to think about ima…
View article: Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics
Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics Open
Quantum embedding theories model a collection of interacting molecules as a set of subsystems, where each can be treated with a particular electronic structure method (wave function or density functional theory, for example); these theorie…
View article: Chain Length Dependence of the Dielectric Constant and Polarizability in Conjugated Organic Thin Films
Chain Length Dependence of the Dielectric Constant and Polarizability in Conjugated Organic Thin Films Open
Dielectric materials are ubiquitous in optics, electronics and materials science. Recently, there has been new effort to characterize the dielectric performance of thin-films made of polarizable molecule assemblies, at both theoretical and…
View article: Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials
Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials Open
Computational methods to predict and tune electrochemical redox potentials are important for the development of energy technologies. Here, we benchmark several semiempirical models to compute reduction potentials of organic molecules, comp…
View article: Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency
Locally coupled open subsystems: A formalism for affordable electronic structure calculations featuring fractional charges and size consistency Open
This manuscript introduces a methodology (within the Born-Oppenheimer picture) to compute electronic ground-state properties of molecules and solids/surfaces with fractionally occupied components. Given a user-defined division of the molec…
View article: Photoinduced Anomalous Coulomb Blockade and the Role of Triplet States in Electron Transport through an Irradiated Molecular Transistor
Photoinduced Anomalous Coulomb Blockade and the Role of Triplet States in Electron Transport through an Irradiated Molecular Transistor Open
In this study, we explore photoinduced electron transport through a molecule weakly coupled to two electrodes by combining first-principles quantum chemistry calculations with a Pauli master equation approach that accounts for many-electro…
View article: Conduction of Metal–Thin Organic Film–Metal Junctions at Low Bias
Conduction of Metal–Thin Organic Film–Metal Junctions at Low Bias Open
A model for the low bias electric conductance of junctions, consisting of a thin organic film (TOF) positioned between two metallic electrodes (M), has been created. In contrast with other theoretical studies, the proposed model relies on …
View article: Measuring Dipole Inversion in Self-Assembled Nano-Dielectric Molecular Layers
Measuring Dipole Inversion in Self-Assembled Nano-Dielectric Molecular Layers Open
A self-assembled nanodielectric (SAND) is an ultrathin film, typically with periodic layer pairs of high-k oxide and phosphonic-acid-based π-electron (PAE) molecular layers. IPAE, having a molecular structure similar to that of PAE but wit…
View article: CCDC 1817194: Experimental Crystal Structure Determination
CCDC 1817194: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Wave Functions, Density Functionals, and Artificial Intelligence for Materials and Energy Research: Future Prospects and Challenges
Wave Functions, Density Functionals, and Artificial Intelligence for Materials and Energy Research: Future Prospects and Challenges Open
Semiconducting materials, crystalline or amorphous, feature a diverse family of emergent transient properties (excitons, free carriers, plasmons, polarons, etc.) of interest to energy science, which are observed (indirectly or directly) in…
View article: SERS Theory: The Chemical Effect of Rhodamine 6G Adsorption on Silver Surfaces on Its Raman Spectrum
SERS Theory: The Chemical Effect of Rhodamine 6G Adsorption on Silver Surfaces on Its Raman Spectrum Open
The SERS spectra of small organic molecules can be very sensitive to the physisorption or chemisorption of the molecules onto metallic surfaces. However it is challenging to model the results, as typical SERS substrates have a broad distri…
View article: Hydrogenation of CO to Methanol on Ni(110) through Subsurface Hydrogen
Hydrogenation of CO to Methanol on Ni(110) through Subsurface Hydrogen Open
We present a combined theoretical and experimental study of CO hydrogenation on a Ni(110) surface, including studies of the role of gas-phase atomic hydrogen, surface hydrogen, and subsurface hydrogen reacting with adsorbed CO. Reaction me…
View article: Enhanced Fill Factor through Chalcogen Side-Chain Manipulation in Small-Molecule Photovoltaics
Enhanced Fill Factor through Chalcogen Side-Chain Manipulation in Small-Molecule Photovoltaics Open
The fill factor (FF) of organic photovoltaic (OPV) devices has proven difficult to optimize by synthetic modification of the active layer materials. In this contribution, a series of small-molecule donors (SMDs) incorporating chalcogen ato…