William A. Goddard
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View article: Predicted molecules followed by experimental validation for protecting human neurons from oxidative stress–induced cytotoxicity
Predicted molecules followed by experimental validation for protecting human neurons from oxidative stress–induced cytotoxicity Open
Alzheimer neurodegenerative disease (AD) has had a major impact worldwide, with no effective drugs for treatment. We discovered and reported earlier that neurotrophic factor-α1 (NF-α1)/carboxypeptidase E (CPE) reversed neurodegeneration an…
View article: A Change in C–H Activation Mechanism: Experimental and Computational Investigations of Rh-Catalyzed Disubstituted Benzene Functionalization
A Change in C–H Activation Mechanism: Experimental and Computational Investigations of Rh-Catalyzed Disubstituted Benzene Functionalization Open
We report the ethenylation of 1,3- and 1,2-disubstituted benzenes using [(η2-C2H4)2Rh-(μ-OAc)]2 as a catalyst precursor and Cu-(OPiv)2 as the oxidant. The regioselectivity of alkenylation for 1,3-disubstituted benzenes produces 3,5-disubst…
View article: Dynamic Single-Atom Catalysts on Gallium To Overcome the Scaling Relationship Limit: AIMD Screening for CO<sub>2</sub> Reduction and Hydrogen Evolution Reactions
Dynamic Single-Atom Catalysts on Gallium To Overcome the Scaling Relationship Limit: AIMD Screening for CO<sub>2</sub> Reduction and Hydrogen Evolution Reactions Open
Extensive research has been conducted on single-atom catalysts (SACs) for a range of electrochemical reactions. However, static SACs suffer from scaling relationship limits, which hinder their further development. In this work, we introduc…
View article: Nanoconfined Grain Boundaries Increase Conductivity of Polycrystalline Molecular Crystals
Nanoconfined Grain Boundaries Increase Conductivity of Polycrystalline Molecular Crystals Open
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance the grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the gra…
View article: AI-driven design of multiprincipal element alloys for optimal water splitting
AI-driven design of multiprincipal element alloys for optimal water splitting Open
Water splitting for hydrogen production is essential in advancing the hydrogen economy. Multiprincipal element alloys offer promising opportunities for optimizing this process, yet their vast compositional space and the presence of local m…
View article: OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems
OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems Open
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics, inclu…
View article: Introducing Nitramide Group into High Energy Density Material Molecule Leads to Enhanced Performance
Introducing Nitramide Group into High Energy Density Material Molecule Leads to Enhanced Performance Open
Although it has been verified by many experimental studies that the design of introducing nitrogen-rich groups into current molecular backbones is a practical method to increase the detonation properties, there is no clear understanding of…
View article: Improving Mass Transport and Charge Transfer in COF‐Based Photocatalysts With Three‐Dimensional Ordered Macropores for Benzylamine Oxidation and Hydrogen Evolution
Improving Mass Transport and Charge Transfer in COF‐Based Photocatalysts With Three‐Dimensional Ordered Macropores for Benzylamine Oxidation and Hydrogen Evolution Open
Covalent organic frameworks (COFs) have shown promise as photocatalysts for chemical transformations. However, their dense micropores and poor pore connectivity hinder mass transport and charge separation/transfer, limiting their efficienc…
View article: Can electrostatic stresses affect charged water structures in weakly ionized plasmas?
Can electrostatic stresses affect charged water structures in weakly ionized plasmas? Open
This theoretical and numerical study investigates the impact of electrostatic stresses on the shape of charged water structures (grains) in weakly ionized plasmas. We developed an analytic model to predict the conditions under which a grai…
View article: Surface-Controlled TiO<sub>2</sub> Nanocrystals with Catalytically Active Single-Site Co Incorporation for the Oxygen Evolution Reaction
Surface-Controlled TiO<sub>2</sub> Nanocrystals with Catalytically Active Single-Site Co Incorporation for the Oxygen Evolution Reaction Open
The design of advanced electrocatalysts is often hindered by uncertainties in identifying and controlling the active surfaces and catalytic centers within heterogeneous materials. Here we present the synthesis of single-site Co catalysts, …
View article: Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte
Grain Boundary Tuning Determines Iodide and Lithium-Ion Migration in a Solid Adiponitrile-LiI Molecular Crystal Electrolyte Open
This work presents the synthesis of a molecular crystal of adiponitrile (Adpn) and LiI via a simple melting method. The molecular crystal has both Li+ and I- channels and can be either a Li+ or I- conductor. In the stoichiomnetric crystal …
View article: Can electrostatic stresses affect charged water structures in weakly ionized plasmas?
Can electrostatic stresses affect charged water structures in weakly ionized plasmas? Open
This theoretical and numerical study investigates the impact of electrostatic stresses on the shape of charged water structures (grains) in weakly ionized plasmas. We developed an analytic model to predict the conditions under which a grai…
View article: Antiparallel <i>β</i>‐Sheet as a Key Motif of Amyloid‐<i>β</i> Inhibitor Designed via Topological Peptide Reprogramming
Antiparallel <i>β</i>‐Sheet as a Key Motif of Amyloid‐<i>β</i> Inhibitor Designed via Topological Peptide Reprogramming Open
Peptide inhibitor design targeting self‐assembly of amyloid‐ β (A β ) represents a promising strategy for suppressing the pathogenic mechanism of Alzheimer's disease (AD). Conventional approaches have primarily mimicked repetitive sequence…
View article: Electrifying amine carbon capture with robust redox-tunable acids
Electrifying amine carbon capture with robust redox-tunable acids Open
Electrochemically mediated carbon capture presents an energy-efficient and cost-effective strategy to combat climate change due to its ability to utilize renewable energy and operate at ambient conditions. However, many current approaches …
View article: Comparative Study of Solvatomorphs of Stryker's Reagent Using MicroED and Quantum Mechanics
Comparative Study of Solvatomorphs of Stryker's Reagent Using MicroED and Quantum Mechanics Open
The atomic position of hydrogen atoms in metal hydrides has been a long‐standing structural question in inorganic chemistry given that hydride delivery is integral to diverse chemical reactions. Microcrystal electron diffraction (microED),…
View article: Combustion Resistant Borohydrides and Their Chemical Interactions with Li-Metal Surfaces: An Experimental and Theoretical Study
Combustion Resistant Borohydrides and Their Chemical Interactions with Li-Metal Surfaces: An Experimental and Theoretical Study Open
Borohydrides are important molecular entities for a myriad of applications from organic synthesis to components of functional materials and devices. All borohydrides have been thought to be susceptible to spontaneous ignition when exposed …
View article: Robust Laser‐Induced Graphene‐Boron‐Doped Diamond Nanowall Hybrid Nanostructures with Enhanced Field Electron Emission Performance for Microplasma Illumination Devices
Robust Laser‐Induced Graphene‐Boron‐Doped Diamond Nanowall Hybrid Nanostructures with Enhanced Field Electron Emission Performance for Microplasma Illumination Devices Open
This investigation introduces a scalable fabrication method for laser‐induced graphene (LIG)‐boron‐doped diamond nanowall (BDNW) hybrid nanostructures, designed for field electron emission (FEE) cathode materials in microplasma illuminatio…
View article: <i>In Situ</i> Synthesis of Iron Oxide-Polyisobutylene Multifunctional Nanocomposites: Size Control, Magnetic and Mechanical Properties Enhancement
<i>In Situ</i> Synthesis of Iron Oxide-Polyisobutylene Multifunctional Nanocomposites: Size Control, Magnetic and Mechanical Properties Enhancement Open
International audience
View article: DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid–Liquid Interfaces
DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid–Liquid Interfaces Open
The solid-liquid interface plays a crucial role in governing complex chemical phenomena, such as heterogeneous catalysis and (photo)electrochemical processes. Despite its importance, acquiring atom-scale information about these buried inte…
View article: Confirmation of Breslow’s hypothesis: A carbene stable in liquid water
Confirmation of Breslow’s hypothesis: A carbene stable in liquid water Open
In 1958, Breslow proposed that the coenzyme thiamine, also known as vitamin B 1 , acted as a source of transient carbenes that facilitated the catalytic activity of various important enzymes. This was a controversial hypothesis, as, then a…
View article: A high-throughput experimentation platform for data-driven discovery in electrochemistry
A high-throughput experimentation platform for data-driven discovery in electrochemistry Open
Automating electrochemical analyses combined with artificial intelligence is poised to accelerate discoveries in renewable energy sciences and technologies. This study presents an automated high-throughput electrochemical characterization …
View article: Instantaneous Hydrolysis of Methyl Paraoxon Nerve Agent Simulant Is Catalyzed by Nontoxic Aminoguanidine Imines
Instantaneous Hydrolysis of Methyl Paraoxon Nerve Agent Simulant Is Catalyzed by Nontoxic Aminoguanidine Imines Open
Exposure to organophosphate-based nerve agents and pesticides poses health and security threats to civilians, soldiers, and first responders. Thus, there is a need to develop effective decontamination agents that are nonhazardous to human …
View article: Enantioselective Michael Spirocyclization of Palladium Enolates.
Enantioselective Michael Spirocyclization of Palladium Enolates. Open
We report an enantio- and diastereoselective Michael spirocyclization reaction of tetrasubstituted palladium enolates. This allows for the formation of adjacent all-carbon quaternary and tertiary stereocenters in good yield, dr, and ee. Va…
View article: Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet
Recombination of Autodissociated Water Ions in a Nanoscale Pure Water Droplet Open
The recombination of water ions has diverse scientific and practical implications, ranging from acid-base chemistry and biological systems to planetary environments and applications in fuel cell and carbon conversion technologies. While sp…
View article: Enhancing CO₂ selectivity in MOFs through a dual-ligand strategy: Experimental and theoretical insights
Enhancing CO₂ selectivity in MOFs through a dual-ligand strategy: Experimental and theoretical insights Open
Carbon dioxide (CO₂) is a primary greenhouse gas, playing a significant role in global warming and climate change. In response, metal-organic frameworks (MOFs) have emerged as effective materials for CO₂ capture. This study focuses on the …
View article: Phase formation and phase stability for the homogenous and heterogeneous amorphous metals versus the crystalline phase
Phase formation and phase stability for the homogenous and heterogeneous amorphous metals versus the crystalline phase Open
From molecular dynamics (MD) simulations of melt-quenching and thermal aging procedures in pure Ag, Cu, Ag–Cu binary alloys, and Cu–Zr binary alloys, we have identified two distinct amorphous phases for a metastable undercooled liquid: the…
View article: Molecular Strain Accelerates Electron Transfer for Enhanced Oxygen Reduction
Molecular Strain Accelerates Electron Transfer for Enhanced Oxygen Reduction Open
Fe-N-C materials are emerging catalysts for replacing precious platinum in the oxygen reduction reaction (ORR) for renewable energy conversion. However, their potential is hindered by sluggish ORR kinetics, leading to a high overpotential …