Related papers: High-Throughput Transition-State Searches in Zeoli…
Early-type main-sequence pulsating stars such as \ds{} variables are one of the least explored class of targets in the search for exoplanets. Pulsation timing (PT) is an alternative technique to the most effective search methods. It…
Advances in creating stable dipolar Bose systems, and ingenious box traps have generated tremendous interest. Theory study of dipolar bosons at finite temperature (T) has been limited. Motivated by these, we study 2D dipolar bosons at…
The oxidation state (OS) is an essential chemical concept that embodies chemical intuition but cannot be computed with well-defined physical laws. We establish a data-driven paradigm, with its implementation as Tsinghua Oxidation States in…
Optical microscopy provides rich spatio-temporal information characterizing in vivo molecular motion. However, effective forces and other parameters used to summarize molecular motion change over time in live cells due to latent state…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due to the scarcity of training data in relevant transition…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
We present a study of self-driven flow dynamics at the liquid-gas interface within nanofluidic pores, devoid of any external driving forces. The investigation centres on the Rayleigh-Taylor instability phenomena occurring in sub-100…
Recently, two kinds of mesoporous catalysts with high propylene selectivity in propane dehydrogenation (PDH) process has been successfully synthesized. The first proposed catalyst is SAPO-34 molecular sieve with hierarchical tuned…
We present a systematic study of the nested sampling algorithm based on the example of the Potts model. This model, which exhibits a first order phase transition for $q>4$, exemplifies a generic numerical challenge in statistical physics:…
Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…
Pore forming toxins (PFTs) are virulent proteins released by several species, including many strains of bacteria, to attack and kill host cells. In this article, we focus on the utility of molecular dynamics (MD) simulations and the…
Understanding the equation of state (EOS) of neutron stars (NSs) is a fundamental challenge in astrophysics and nuclear physics. A first-order phase transition (FOPT) at high densities could lead to the formation of a quark core,…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
Conventionally the occurrence of topological phase transitions (TPTs) requires gap closing, whereas there are also unconventional cases without need of gap closing. Although traditionally TPTs lie in many-body systems in condensed matter,…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it includes no interaction between electronic states, MC-PDFT…
The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…
This thesis focuses on the detection of extrasolar planets via the transit method, and more specifically addresses issues relevant to the preparation of upcoming space missions such as CoRoT, Kepler, Eddington, aiming to detect terrestrial…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…