化学物理
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give reasonable estimations of exchange…
With the energy crisis and climate warming, the position of a new generation of smart windows is becoming increasingly important, and materials or systems that can have high blocking of near-infrared (NIR) and ultraviolet (UV) and high…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…
Electrons in polar liquids give rise to a polaron resonance at a terahertz (THz) frequency \nu_0 depending on electron concentration. The impact of this resonance on light propagation is studied in experiments, where a femtosecond pump…
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states ($^3$CH$_2$, $^2$CH$_3^{\bullet}$, $^3$O$_2$) going beyond the Born-Oppenheimer approximation and accounting for nuclear…
Strong light-matter interactions between molecules and quantized electromagnetic fields inside an optical cavity open up novel possibilities, though inevitably influenced by disorder, an inherent attribute of realistic molecular systems.…
Strong light-matter coupling within an optical cavity leverages the collective interactions of molecules and confined electromagnetic fields, giving rise to the possibilities of modifying chemical reactivity and molecular properties. While…
This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through molecular design of…
Interpretation of time-resolved spectroscopies such as transient absorption (TA) or two-dimensional (2D) spectroscopy often relies on the perturbative description of light-matter interaction. In many cases the third order of nonlinear…
We investigate the efficient combination of the canonical polyadic decomposition (CPD) and tensor hyper-contraction (THC) approaches. We first present a novel low-cost CPD solver which leverages a precomputed THC factorization of an…
Linker generation is critical in drug discovery applications such as lead optimization and PROTAC design, where molecular fragments are assembled into diverse drug candidates via molecular linker. Existing methods fall into point cloud-free…
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we introduce a novel equation-of-motion (EOM)…
Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, spectral congestion and spatial delocalization of valence electron wave functions set fundamental limits…
Data-hungry machine learning methods have become a new standard to efficiently navigate chemical compound space for molecular and materials design and discovery. Due to the severe scarcity and cost of high-quality experimental or synthetic…
Curved polycyclic aromatic hydrocarbons (PAHs) exhibit distinctive geometric and electronic structures, rendering them highly promising in addressing issues of solubility and air stability, which are faced for large linear arene…
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure is vital, and we propose a workflow wherein we use…
Biomolecular crystals, such as amino acids, peptides, and proteins, have emerged as potential next generation piezoelectric materials due to their low-cost, biocompatibility, eco-friendliness, and reduced permittivity versus ceramics.…
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been limitedly applied to small systems due to demanding computation requirements. In this work, we introduce…
In this study, the comparative efficiency of different electrochemical advanced oxidation processes, such as anodic oxidation with electrogenerated H2O2 (AO- H2O2), electro-Fenton (EF), and its combination with UV irradiation…
Structural defects in one-dimensional heat conductors couple longitudinal (stretching) and transverse (bending) vibrations. This coupling results in the scattering of longitudinal phonons to transverse phonons and backwards. We show that…