A5071995342- Spectroscopy and Quantum Chemical Studies
- Advanced Thermodynamics and Statistical Mechanics
- Near-Field Optical Microscopy
- Micro and Nano Robotics
- Medical Imaging Techniques and Applications
- Machine Learning in Materials Science
- Advanced Fluorescence Microscopy Techniques
- Computational Drug Discovery Methods
- Chemical Looping and Thermochemical Processes
- Advanced Chemical Physics Studies
- Material Dynamics and Properties
- Field-Flow Fractionation Techniques
- Quantum Electrodynamics and Casimir Effect
- Electrostatics and Colloid Interactions
- Plant Water Relations and Carbon Dynamics
- Catalysis and Oxidation Reactions
- Characterization and Applications of Magnetic Nanoparticles
- Electrohydrodynamics and Fluid Dynamics
- Molecular Junctions and Nanostructures
- Catalytic Processes in Materials Science
- Catalysis and Hydrodesulfurization Studies
- Nanopore and Nanochannel Transport Studies
- Chemical Reactions and Isotopes
- Surface Chemistry and Catalysis
- Electrocatalysts for Energy Conversion
University of California, Berkeley
2020-2025
Université Paris Cité
2025
D. E. Shaw Research
2017-2021
Lawrence Berkeley National Laboratory
2020
Brown University
2014-2017
John Brown University
2014
Providence College
2014
The atomic simulation environment (ASE) is a software package written in the Python programming language with aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted Python. powerful syntax combined NumPy array library make it possible to perform very complex tasks. For example, sequence calculations may be performed use simple 'for-loop' construction. Calculations energy, forces, stresses other quantities through interfaces many external electronic...
Noncovalent interactions are of fundamental importance across the disciplines chemistry, materials science, and biology. Quantum chemical calculations on noncovalently bound complexes, which allow for quantification properties such as binding energies geometries, play an essential role in advancing our understanding of, building models for, a vast array complex processes involving molecular association or self-assembly. Because its relatively modest computational cost, second-order...
Advances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types interacting molecule pairs. The first collection, which we refer to as DES370K, contains interaction energies more than 370,000 dimer geometries. These were computed using the coupled-cluster method with single, double, perturbative...
Significance Liquid cell transmission electron microscopy (LCTEM) is an emerging technique, which enables nanoscale visualization and tracking of single nanoparticles near interfaces with unprecedented spatial resolution. Here, we studied the diffusion in LCTEM experiments using techniques powered by deep neural networks statistical tests. We observed two underlying regimes diffusive behavior are governed interaction beam, nanoparticle, nearby substrate, liquid environment. This...
Diffusive transport is characterized by a diffusivity tensor which may, in general, contain both symmetric and an antisymmetric component. Although the latter often neglected, we derive Green-Kubo relations showing it to be general characteristic of random motion breaking time-reversal parity symmetries, as encountered chiral active matter. In analogy with odd viscosity appearing fluids, term this component diffusivity. We show how emerges walk model, demonstrate applicability through...
The performance of metal oxides as redox materials is limited by their oxygen conductivity and thermochemical stability. Predicting these properties from the electronic structure can support screening advanced accelerate development for clean energy applications. Specifically, reducible oxide catalysts potential solar‐thermochemical splitting CO 2 H O via an isothermal cycle are examined. A volcano‐type correlation developed available experimental data density functional theory. It found...
Onsager's regression hypothesis makes a fundamental connection between macroscopic transport phenomena and the average relaxation of spontaneous microscopic fluctuations. This relaxation, however, is agnostic to odd phenomena, in which fluxes run orthogonal gradients driving them. To account for transport, we generalize hypothesis, postulating that linear constitutive laws are, on average, obeyed by fluctuations, whether they contribute or not. From this "flux hypothesis," Green-Kubo...
With this perspective we introduce a two-step thermochemical cycle which harnesses concentrated solar radiation to drive bio-oil deoxygenation.
Active fluids, which are driven at the microscale by non-conservative forces, known to exhibit novel transport phenomena due breaking of time reversal symmetry. Recently, Epstein and Mandadapu [arXiv:1907.10041] obtained Green-Kubo relations for full set viscous coefficients governing isotropic chiral active including so-called odd viscosity, invoking Onsager's regression hypothesis decay fluctuations in non-equilibrium steady states. In this Communication, we test these using molecular...
The motion of nanoparticles near surfaces is fundamental importance in physics, biology, and chemistry. Liquid cell transmission electron microscopy (LCTEM) a promising technique for studying with high spatial resolution. Yet, the lack understanding how beam microscope affects particle has held back advancement using LCTEM situ single nanoparticle macromolecule tracking at interfaces. Here, we experimentally studied model system gold dispersed water moving adjacent to silicon nitride...
The motion of nanoparticles near surfaces is fundamental importance in physics, biology, and chemistry. Liquid cell transmission electron microscopy (LCTEM) a promising technique for studying with high spatial resolution. Yet, the lack understanding how beam microscope affects particle has held back advancement using LCTEM situ single nanoparticle macromolecule tracking at interfaces. Here, we experimentally studied model system gold dispersed water moving adjacent to silicon nitride...
The motion of nanoparticles near surfaces is fundamental importance in physics, biology, and chemistry. Liquid cell transmission electron microscopy (LCTEM) a promising technique for studying with high spatial resolution. Yet, the lack understanding how beam microscope affects particle has held back advancement using LCTEM situ single nanoparticle macromolecule tracking at interfaces. Here, we experimentally studied model system gold dispersed water moving adjacent to silicon nitride...