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We discuss results of the most accurate to-date test of the low-energy electroweak sector of the standard model of elementary particles. Combining previous measurements with our high-precision calculations we extracted the weak charge of…
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pi^*$, $n \to \pi^*$, double excitation, Rydberg, singlet, doublet, triplet,…
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
We present a neural-network emulator for the thermal and chemical evolution in Population III star formation. The emulator accurately reproduces the thermochemical evolution over a wide density range spanning 21 orders of magnitude…
In the framework of the computational determination of highly-accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation-of-motion formalism relying on the approximate fourth-order…
Taking into account nucleon-nucleon gravitational interaction, higher-order terms of symmetry energy, pairing interaction, and neural network corrections, a new BW4 mass model has been developed, which more accurately reflects the…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
This study focus on the correlation between entrance channel properties and incomplete fusion reaction. The dynamics of heavy-ion fusion reactions involved in the interaction of 12C and 16O with 169Tm and 75As targets were examined at…
We suggest to explore an entirely new method to experimentally and theoretically study the phase diagram of strongly interacting matter based on the triple nuclear collisions (TNC). We simulated the TNC using the UrQMD 3.4 model at the beam…
We report on sliding Charge Density Wave (CDW) in the quasi two-dimensional TbTe$_3$ system probed by coherent x-ray diffraction combined with {\it in-situ} transport measurements. We show that the non-Ohmic conductivity in TbTe$_3$ is made…
We report on the Submillimeter Array (SMA) observations of molecular lines at 270 GHz toward W3(OH) and W3(H$_2$O) complex. Although previous observations already resolved the W3(H$_2$O) into two or three sub-components, the physical and…
We present a new study of quasi-elastic $W$ and $Z$ scattering processes in high-energy $e^+e^-$ collisions, based on and extrapolating the low-energy effective theory which extends the Standard Model with a 125 GeV Higgs boson. Besides…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
The point defect thermodynamics in a general family of binary compounds, including B2 compounds as a specific representative, are classified by way of two non-trivial energy parameters. The scheme is applied to published ab initio defect…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
Here, we propose a novel approach to experimentally and theoretically study the properties of QCD matter under new extreme conditions, namely having an initial temperature over 300~MeV and baryonic charge density over three times the values…
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…