Dr. Rigoberto Hernandez

Is graduate education and success equitable for all? What can we do to ensure that inequities exacerbated by the pandemic are removed in the new normal through and beyond the pandemic? We will report some of the barriers and possible solutions learned through the work of the Open Chemistry Collabor…

My personal trajectory has been driven by my efforts to advance theoretical and computational chemistry, and diversity equity. I became a physical chemist because I found that the field was simultaneously driven to find order and insight, as it required us to think differently to get there…

Division/Committee: [CMA] Committee on Minority Affairs

Division/Committee: [CMA] Committee on Minority Affairs

Division/Committee: [CMA] Committee on Minority Affairs

Division/Committee: [CMA] Committee on Minority Affairs

Over the past 10 years, the percentage of African American faculty members at top chemistry research programs have increased modestly…

The work of the Open Chemistry Collaborative in Diversity Equity (OXIDE) has been driven by the "top-down" hypothesis: Academic middle managers—namely, department heads and chairs—held accountable for diversity and inclusion will make sustained and significant improvements in the representation and…

The physical and chemical properties of phospholipid bilayers are critical for understanding biological membranes and structure-function relations. Here, we have investigated how cytochrome _c _interacts with a DOPC bilayer and a gold nanoparticle (AuNP) surface…

Over the past 18 years, the percentage of female faculty members at top chemistry research programs have risen from 10% to 20%…

The Open Chemistry Collaborative in Diversity Equity (OXIDE) is aimed at institutional reform so as to lower inequitable barriers hindering the success of faculty and future faculty from diverse groups…

Lipid bilayers built on inorganic planar solid supports offer a model platform for elucidating the interactions of biological membranes with proteins…

The physical and chemical properties of gold nanoparticles (AuNPs) are critical to many applications, such as for developing new materials and medicines…

Recent chemical denaturation experiments reveal that an Actophorin mutant can display higher chemical and thermal stability than the wildtype Actophorin extracted from Acanthamoeba castellani…

The degree of accommodation of polyelectrolyte attachment (valency) on gold nanoparticles of different sizes have been revealed using a dissipative particle dynamics (DPD) model benchmarked against experiments and atomistic simulations…

Networked materials that mimic neuronal networks and exhibit synaptic hold promise for the development of new computing devices…

Coarse-grained models are widely used to reduce the computational cost for simulating large systems. While convenient, coarse-grained models are sometimes limited by the absence of representations for arbitrary molecules, particularly uncommon ones…

The helix-coil transition for several alanine-rich alpha-helices with varying lengths was interrogated through adaptive steered molecular dynamic (ASMD) simulations, an enhanced sampling for obtaining observables along the unfolding pathway much more efficiently than steered molecular dynamics (SMD…

The dynamics of the cis-trans stilbene are strongly dependent on the reorganization and the response of the solvent cavity. The hard-core soft-shell (HCSS) solvent model has been introduced to capture such correlations within a simplified and computationally efficient numerical model…

DNA-quantum dot (QD) assemblies have emerging applications in many areas, such as drug delivery, bio-imaging and programmable materials. In this work, we combine atomistic simulations and experiments to reveal the mechanism of single-stranded DNA (ssDNA) attaching to CdSe-ZnS (core-shell) QDs…

Adaptive steered molecular dynamics (ASMD) was developed to overcome the lack of convergence of the potential of mean force (PMF) in the use of Jarzynski’s Equality (JE) with steered molecular dynamics (SMD)…

The physical and chemical properties of Carbon dots (CDs), such as photoluminescence, make them good candidates for bioimaging and sensing applications. However, the emission (colors) mechanism in CDs is not known entirely…

The Autonomous Computing Materials (ACM) project is a collaborative effort aimed at investigating brain-like materials for their applications in computing and data storage…

: [CHED] Division of Chemical Education

: [CHED] Division of Chemical Education

The Autonomous Computing Materials (ACM) project is a collaborative effort aimed at investigating brain-like materials for their applications in computing and data storage…

: [COMP] Division of Computers in Chemistry

: [CHED] Division of Chemical Education

The Autonomous Computing Materials (ACM) project is a collaborative effort aimed at investigating brain-like materials for their applications in computing and data storage…

: [COMP] Division of Computers in Chemistry

Engineered colloidal nanomaterials, such as gold nanoparticles (AuNPs), have been deployed broadly as sensing, imaging, and drug-delivering agents…

The Autonomous Computing Materials (ACM) project is a collaborative effort aimed at investigating brain-like materials for their applications in computing and data storage…

There is limited information available about the impact of surface charge and morphology on the efficacy of nanoscale copper oxide (CuO) as an agricultural amendment under field conditions…

Through extensive collaboration with experimentalists (in spiral feedback), we have characterized the structure and dynamics of nanoparticles with membranes…

DIVISION/COMMITTEE: [CMA] Committee on Minority Affairs

Over the last decade, it has become clear that conventional VLSI is reaching key scaling limits. Moreover, the energy efficiency of human-engineered electronic devices is many orders of magnitude lower as compared to biological computational structures…

Complex solvents are ubiquitous in many applications within the chemical and pharmaceutical industries. For example, their effect on the thermodynamics, mechanism, and kinetics of a reaction has led to the adoption of complex solvents in a wide array of catalytic and electrochemical studies…

Ligand coatings used in noble metal nanoparticles (NPs) for bioimaging, photodynamic therapies, and other applications can lead to altered uptake in the environment…

Gold nanoparticles (AuNPs) are a type of nanoparticle that are chemically inert and can easily be created and stabilized through the Turkevich method. Because of its stability, AuNPs have gained traction for diverse applications in nanomedicine, electronics, and agriculture…

The Open Chemistry Collaborative in Diversity Equity (OXIDE) is aimed at institutional reform so as to lower inequitable systemic barriers hindering the success of future and present faculty from diverse groups…

Over the last decade, it has become clear that conventional VLSI is reaching key scaling limits. Meanwhile, biological computing structures are many orders of magnitude suggesting the possibility for an alternative energy-efficient technology…

Coarse-graining solvents across scales necessarily associates sets of solvent molecules at the fine-grained (FG)—viz molecular—scale to a coarse-grained (CG)—viz collective particle—scale…

Colloidal nanoparticles are in the same size range as vesicles and small organelles in the cell. Many such engineered nanoparticles are designed, with surface chemistry, to be stable in aqueous solution…

Spiral feedback across simulation, theory and experiments has been critical in making advances to characterize and predict the nature of the nano-bio interface…

Initial NSF Center for Sustainable Nanotechnology (CSN) interest in nanoscale luminescent carbon dots was motivated by an interest in replacing heavy meal-containing luminescent quantum dots in display technology…

Sustainable nanoparticles are sourced from naturally occurring feedstocks (e.g. nanocellulose from wood) or manufactured from earth abundant elements (e.g. nanosilica)…

Nanotechnology has emerged as a disruptive technology to overcome the challenge of improving agriculture in a changing climate while minimizing the impact on the environment…

Eventhough seed-mediated synthesis routes are widely used for generating well-defined colloidal nanostructures, researchers are often left puzzled about the precise particle growth mechanism…

The nature of the interactions between nanoparticles (NPs) and proteins leads to the formation of a corona that, in turn, significantly influences the biological identity and function of NPs, and thus its degree of sustainability…

Understanding the physical and chemical properties of nanoparticles functionalized by various ligands is important to applications in biology and materials science…

The impact of engineered nanomaterials intentionally or incidentally released in the environment on photosynthetic proteins remains largely unknown…

Dissipative Particle Dynamics (DPD) coarse-graining models are typically employed to reduce computational costs for large-scale simulations…

Coarse-grained models are commonly used to reduce the computational cost required to simulate large systems. One such choice is Dissipative Particle Dynamics (DPD)…

Artificial intelligence (AI) and machine learning (ML) models have recently emerged as cutting-edge tools in research area for materials characterization and design…

Simulating biomolecular systems under physiologically relevant conditions requires the characterization of complex interactions across many varied g scales of resolution…

The impact of nanomaterial transformations on plant biomolecule coronas remains largely unknown…

Data-driven approaches to chemical reaction discovery promise to accelerate scientific advancements across fields from materials science to drug discovery…

Machine learning (ML) models have been widely used to accelerate advances in computing power and algorithms for characterizing and predicting materials and their properties…

We present a novel approach to ensure representability and dynamical consistency challenges in coarse-grained (CG) models of unbonded fine-grained (FG) particles…

As we advance ACS's Strategic Plan, renewed on the first of January of this year, we need to meet members where they are, and where they would like to be. My platform items, ACS First, ACS for Life and ACS for All, set a course for how I will align with the plan in 2026 when I am ACS President…

The degree of uptake of gold nanoparticles (AuNPs) in organisms through their outer membrane depends on the nature of their surface coating and transformed biomolecular corona…