Chemical Physics
Accurate prediction of thermodynamic properties is essential in drug discovery and materials science. Molecular dynamics (MD) simulations provide a principled approach to this task, yet they typically rely on prohibitively long sequential…
Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the…
A High-Pressure Ion Trap operating at pressure ~1 Torr is a core component of the portable hand-held mass-spectrometric gas analyzer. A comprehensive mathematical model of the HPIT is described in this paper. The influence of the…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
Differential elastic electron scattering cross sections of trichlorofluoromethane $\mathrm{(CCl_3F)}$ were measured for the first time over a broad energy range spanning 30 eV to 800 eV in the angular range of 20$^\circ$ to 150$^\circ$. The…
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,…