化学物理
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
Roaming reactions involving a neutral fragment of a molecule that transiently wanders around another fragment before forming a new bond are intriguing and peculiar pathways for molecular rearrangement. Such reactions can occur for example…
This article briefly overviews the scientific activities of the Molecular Quantum (electro-)Dynamics (MQD) Research Group in Budapest. Since its foundation in 2016, the MQD group has worked on molecular spectroscopy and molecular physics…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…
A model for the bonding of hypervalent molecules containing sulfur is presented using generalized valence bond wavefunctions. To delineate the model from more commonly used DFT and delocalized wavefunctions, we present detailed comparisons…
Deep learning has deeply changed the paradigms of many research fields. At the heart of chemical and physical sciences is the accurate ab initio calculation of many-body wavefunction, which has become one of the most notable examples to…
We study the Wasserstein metric to measure distances between molecules represented by the atom index dependent adjacency "Coulomb" matrix, used in kernel ridge regression based supervised learning. Resulting quantum machine learning models…
The name "Mpemba effect" was given to the finding that "If two systems are cooled, the water that starts hotter may freeze first", confirmed by numerous of observations. Now this paradoxical state-ment obtained a more general form "the…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Microbubble solutions have a wide range of industrial applications, including heat transfer, agriculture, and water treatment. Therefore, understanding and controlling the size variation of bubbles is critical. In this study, we develop a…
Several small polycyclic aromatic hydrocarbons (PAHs) with closed-shell electronic structure have been identified in the cold, dark environment Taurus Molecular Cloud-1. We measure efficient radiative cooling through the combination of…
Dynamic nuclear polarization (DNP) is an important method to enhance the limited sensitivity of nuclear magnetic resonance (NMR). Using the existing mechanisms such as Overhauser DNP (ODNP) is still difficult to achieve significant…
The accurate prediction of solvation free energies is critical for understanding various phenomena in the liquid phase, including reaction rates, equilibrium constants, activity coefficients, and partition coefficients. Despite extensive…
Understanding the interaction between metal ions and their aqueous environment is fundamental in many areas of chemistry, biology, and environmental science. In this study, we investigate the electronic structure of hydrated calcium ions,…
Lithium metal batteries are promising for next-generation high-energy-density batteries, especially when lithium is directly plated on a current collector. However, lithium whiskers can form in the early stages of electroplating. These…
Photoactive proteins absorb light and undergo structural changes that enable them to perform essential biological functions. These proteins are critical for understanding light-induced biological processes, making them important in…
A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structures are particularly suitable for quantum chemistry…
The reaction dynamics for the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and…
We propose an efficient novel path sampling-based framework designed to accelerate the investigation of rare events in complex molecular systems. A key innovation is the shift from sampling restricted path ensemble distributions, as in…