Chemical Physics
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…
It is observed that the Cauchy integral formula (CIF) can be used to represent holomorphic functions of diagonalizable operators on a finite domain. This forms the theoretical foundation for applying various operators in the form of a…
The limitations of conventional conductive agents in lithium-ion batteries, such as carbon black and graphite flakes, have driven the search for high-performance alternatives. Carbon nanotubes (CNTs) and graphene offer exceptional…
We theoretically analyze the Photosystem II reaction center using a quantum master equation approach, where excitonic and charge-transfer rates are computed at the Redfield and F\"orster levels with realistic spectral densities. The focus…
Understanding the behavior of confined water at liquid-solid interfaces is central to numerous physical, chemical, and biological processes, yet remains experimentally challenging. Here, we utilize shallow nitrogen-vacancy (NV) centers in…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…
Recently, the mapping approach to surface hopping (MASH) was proposed as a method to simulate the non-adiabatic dynamics of two-level systems. It was shown that the method possesses many desirable qualities, both theoretically and through…
Intensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magnetic dipole-allowed transitions to low-lying excited states…
We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
This study experimentally investigates the temperature distribution and behavior of a 48V Lithium-Ion (Li-ion) battery pack during two charge-discharge cycles using 25 thermocouples. Results indicate that better convective heat transfer…
Reverse osmosis (RO) and electrodialysis (ED) are the two most important membrane technologies for water desalination and treatment. Their modes of operation and transport mechanisms are very different, but on a closer look also have many…
As silicon is approaching its theoretical limit for the anode materials in lithium battery, searching for a higher limit is indispensable. Herein, we demonstrate the possible of achieving ultrahigh capacity over 6500 mAh g-1 in…
We present a 3D-printing-based design to produce wire-guided liquid microfilms that can be used for versatile spectroscopic applications. We demonstrate the ability of our instrument to provide optically useful liquid microfilms with highly…