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Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
The ability to design and dynamically control chiroptical responses in solid-state matter at wafer scale enables new opportunities in various areas. Here we present a full stack of computer-aided designs and experimental implementations of…
Manipulating the shape of nanoscale objects in a controllable fashion is at the heart of designing materials that act as building blocks for self-assembly or serve as targeted drug delivery carriers. Inducing shape deformations by…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
Recently, the flourishing large language models(LLM), especially ChatGPT, have shown exceptional performance in language understanding, reasoning, and interaction, attracting users and researchers from multiple fields and domains. Although…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
Chemical modeling and synthetic observations are powerful methods to interpret observations, both requiring a knowledge of the physical conditions. In this paper, we present the Analytical Protostellar Environment (APE) code, which aims at…
We investigate catalysis in the framework of elementary thermal operations, leveraging the distinct features of such operations to illuminate catalytic dynamics. As groundwork, we establish new technical tools that enhance the computability…
Simultaneously probing the electronic structure and morphology of materials at the nanometer or atomic scale while a chemical reaction proceeds is significant for understanding the underlying reaction mechanisms and optimizing a materials…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…
Biological cells are the prototypical example of active matter. Cells sense and respond to mechanical, chemical and electrical environmental stimuli with a range of behaviors, including dynamic changes in morphology and mechanical…
Chaotic systems are highly sensitive to a small perturbation, and are ubiquitous throughout biological sciences, physical sciences and even social sciences. Taking this as the underlying principle, we construct an operational notion for…
Through an appropriate election of the molecular orbital basis, we show analytically that the molecular dissociation occurring in a Heyrovsky reaction can be interpreted as a Quantum Dynamical Phase Transition, i.e., an analytical…