化学物理
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
In our recent work (J. Phys. Chem. Lett. 2023, 14, 7680), we utilized the exact quantum dynamics results as references and proposed a general machine learning method to obtain the optimal decoherence time formula for surface hopping…
Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…
Artificial intelligence (AI) is influencing heterogeneous catalysis research by accelerating simulations and materials discovery. A key frontier is integrating AI with multiscale models and multimodal experiments to address the…
We investigate the spectral features of Action-2D Electronic Spectroscopy (A-2DES) in a molecular dimer model across different regimes of excitonic coupling. By explicitly including a second-excited state for each chromophore, we simulate…
This study focuses on membrane-based systems for CO$_2$ separation, addressing the urgent need for efficient carbon capture solutions to mitigate climate change. Linear regression models, based on membrane equations, were utilized to…
Building on our prior work, where our team transcended self assembled molecular monolayers (SAMs) research from a 2D configuration to 3D structured materials and successfully introduced the molecular self assembled 3D printer to fabricate…
Depositional ice growth is an important process for cirrus cloud evolution, but the physics of ice growth in atmospheric conditions is still poorly understood. One major challenge in constraining depositional ice growth models against…
In this study, we quantify how charged particle concentration affects the neutralization rate of aerosol particles, focusing on the role of ion dynamics shaped by internal electric fields arising from net space charge. Conventional…
Many reactions in chemistry and biology involve multiple electronic states, rendering them nonadiabatic in nature. These reactions can be formally described using Fermi's golden rule (FGR) in the weak-coupling limit. Nonadiabatic instanton…
Developing a reliable kinetic energy density functional within orbital-free density functional theory remains a long-standing challenge, particularly for atomic and molecular systems. A major difficulty lies in the absence of a systematic…
We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without…
Recent developments in computational chemistry facilitate the automated quantum chemical exploration of chemical reaction networks for the in-silico prediction of synthesis pathways, yield, and selectivity. However, the underlying quantum…
Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large molecules. In such hybrid models, relevant structural…
We use a non-perturbative theoretical approach to the parametric down-conversion (PDC) process, which generates entangled-photon field for an arbitrarily strong pump-pulse. This approach can be used to evaluate multi-point field correlation…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
Under cold compression, hydrogen bonding was considered to dominate intermolecular interaction during the ionization of ammonia. Here, we provide experimental and theoretical evidence of intermolecular HH coupling in dense ammonia. Ab…