化学物理
Copper is one of the most extensively studied materials for energy conversion and catalytic systems, with a wide range of other applications from nanophotonics to biotechnology. However, existing synthesis methods are limited with many…
Accurate prediction of thermodynamic properties is pivotal in chemical engineering for optimizing process efficiency and sustainability. Physical group-contribution (GC) methods are widely employed for this purpose but suffer from…
Recent advancements in X-ray light sources at synchrotrons and X-ray free-electron lasers (XFELs) present exciting opportunities to probe molecular chirality using novel nonlinear spectroscopies with element-sensitivity. Circular dichroism…
Methods for creating endofullerenes have been steadily improving since their discovery, allowing for new types of endofullerenes to be created in larger numbers. When a molecule is trapped in a fullerene, the fullerene creates a harmonic…
We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as…
Macroscopic batch reactors are a core concept in chemical synthesis and catalysis due to their ability to ensure high conversion rates of the used reactants. At the nanoscale, such reactors hold promise due to their potential to enable…
Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic excited states are involved. Multireference methods such as…
A complete Dusty-Gas Model for the H$_2$--H$_2$O mixture in the anode transport layer of the anode-supported SOFC is considered. An exact conservation law relating the total pressure and hydrogen molar fraction at any point inside the anode…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
This work aims to find ion trap geometry for a high-quality ion trap mass analyzer that minimizes mass shift and is easy to fabricate. The theoretical procedure of the ion trap mass shift evaluation is developed, which provides a…
Phycobilisomes are antenna protein complexes in cyanobacteria and red algae. In phycobilisomes, energy transfer is unidirectional with an extremely high quantum efficiency close to unity. We investigate intraprotein energy relaxation and…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we present for the majority of species CCSDT and CCSDT(Q)…
Natural light-harvesting antenna complexes efficiently capture solar energy using chlorophyll, i.e., magnesium porphyrin pigments, embedded in a protein matrix. Inspired by this natural configuration, artificial clay-porphyrin antenna…
Large deviation theory (LDT) provides a mathematical framework to quantify the probabilities of rare events in stochastic systems. In this study, we applied LDT to model a chemical reaction system and demonstrated that the fluctuation…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
Understanding charge transport in semiconductor quantum dot (QD) assemblies is important for developing the next generation of solar cells and light-harvesting devices based on QD technology. One of the key factors that governs the…
A central problem in quantum mechanics involves solving the Electronic Schrodinger Equation for a molecule or material. The Variational Monte Carlo approach to this problem approximates a particular variational objective via sampling, and…