化学物理
How many times a diffusing molecule can permeate across a membrane or be adsorbed on a substrate? We employ the encounter-based approach to find the statistics of adsorption or permeation events for molecular diffusion in a general…
Predicting future physical behavior from limited theoretical simulation data is an emerging research paradigm driven by the integration of artificial intelligence and quantum physics. In this work, charge transport (CT) behavior was…
We review the milestones in the century-long development of the theory of diffusion-controlled reactions. Starting from the seminal work by von Smoluchowski who recognized the importance of diffusion in chemical reactions, we discuss…
Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of the transferring hydrogen. The nuclear-electronic orbital…
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
This study presents an integrated modeling and optimization framework for a steam methane reforming (SMR) reactor, combining a mathematical model, artificial neural network (ANN)-based hybrid modeling, advanced multi-objective optimization…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Integrating external heat into electrolysers can reduce the electrical power demand for carbon-neutral hydrogen production. Efficient operation requires detailed models that incorporate heat availability and its effect on startup costs.…
Large language models (LLM) have achieved impressive progress across a broad range of general-purpose tasks, but their effectiveness in chemistry remains limited due to scarce domain-specific datasets and the demand for precise symbolic and…
A computationally efficient protocol for machine learning in chemical space using Boltzmann ensembles of conformers as input is proposed; the method is based on rewriting Kernel Ridge Regression expressions in terms of Structured Orthogonal…
Ethylene is a crucial chemical in manufacturing numerous consumer products. In recent years, the oxidative dehydrogenation of ethane (ODHE) technique has garnered significant interest as a means for ethylene production due to its high…
This chapter assesses the sensitivity of multi-criteria decision-making (MCDM) methods to modifications within the decision or objective matrix (DOM) in the context of chemical engineering optimization applications. Employing eight common…
Exploring the impact of alcohol additives on combustion and pyrolysis of ammonia/methane is of great importance in the pursuit of sustainable energy technologies. This work employs Reactive Force Field (ReaxFF) molecular dynamics (MD)…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
As current group contribution (GC) methods are mostly proposed for a wide size-range of molecules, applying them to property prediction of small refrigerant molecules could lead to unacceptable errors. In this sense, for the design of novel…
It is essential to control the dissolution rate of iron oxide particles for a prospective acidic iron electrowinning process. In this study, the combined influence of temperature (40-80{\deg}C) and short-wavelength light exposure on the…
Short carbon atomic wires, the prototypes of the lacking carbon allotrope carbyne, represent the fundamental one-dimensional system and the first stage in carbon nanostructure growth, which still exhibits many open points regarding their…
In calculations on quantum state-resolved dynamics of a chemical reaction, reactants are usually prepared in separated eigenstates of individual fragments, and their direct-product is then evolved in time. In this work, we focus on the…
This work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and its multilayer extension (ML-MCTDH) as the core…
A comprehensive multi-electronic-state model for OH + HO2 -> O2 + H2O has been developed through extensive multi-reference configuration interaction (MRCI) calculations, aiming to elucidate two key experimental observations: (1) an…