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Fluid and ionic transport at nanoscale recently highlighted a wealth of exotic behaviours. However, the artificial nanofluidic devices are still far from the advanced functionalities existing in biological systems, such as electrically and…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
The radiation hydrodynamic code CO5BOLD has been supplemented with the time-dependent treatment of chemical reaction networks. Advection of particle densities due to the hydrodynamic flow field is also included. The radiative transfer is…
Rapid, sensitive detection of biomolecules is important for improved testing methods for viruses as well as biomarkers and environmental hormones. For example, testing for SARS-CoV-2 is essential in the fight against the COVID-19 pandemic.…
Compared with electrical neural networks, optical neural networks (ONNs) have the potentials to break the limit of the bandwidth and reduce the consumption of energy, and therefore draw much attention in recent years. By far, several types…
Complex I (NADH:ubiquinone oxidoreductase) is a redox-driven proton pump that powers synthesis of adenosine triphosphate (ATP) and active transport in most organisms. This gigantic enzyme reduces quinone (Q) to quinol (QH2) in its…
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is therefore essential, and computer simulations have become…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
Artificial Intelligence (AI) has become an exceptionally powerful tool for analyzing scientific data. In particular, attention-based architectures have demonstrated a remarkable capability to capture complex correlations and to furnish…
The ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this task but face two main challenges:…
Optical observations of the Oort cloud comet C/2017 K2 (PANSTARRS) show that its activity began at large heliocentric distances (up to 35 au), which cannot be explained by either the sublimation or the crystallization of water ice.…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…
Rates of conversions of molecular internal energy to and from kinetic energy by means of molecular collision allows to compute collisional line shapes and transport properties of gases. Knowledge of ro-vibrational quenching rates is…
We study the (K-,p) reaction on C12 with a kaon beam of 1 GeV momentum, paying a special attention to the region of emitted protons having kinetic energy above 600 MeV, which was used to claim a deep kaon nucleus optical potential [1]. The…
Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…
Hydrogen bond networks play vital roles in biological functions ranging from protein folding to enzyme catalysis. Here we combine electronic structure calculations and ab initio path integral molecular dynamics simulations, which…
The Q-cycle mechanism plays an important role in the conversion of the redox energy into the energy of the proton electrochemical gradient across the biomembrane. The bifurcated electron transfer reaction, which is built into this…