Chemical Physics
Hydrogen bonds are the fundamental backbone for deoxyribo-nucleic acid (DNA) stability. In this letter we propose a new strategy based on plasmonic cavities to perform a local manipulation of hydrogen bonds in DNA. The analysis is performed…
We introduce a radical-fragment many-body expansion at the two-body level (MBE2) for quantum chemistry of linear alkanes. Instead of heterolytic bond cleavage with hydrogen capping atoms and electrostatic embedding like in Fragment…
Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse…
The COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects. In this approach, pure substances and mixtures are…
The size-dependent strong-field ionization and dissociation dynamics of (H$_2$O)$_n$ (n=1-4) are investigated using real-time time-dependent density functional theory (RT-TDDFT) coupled to Ehrenfest molecular dynamics under a common…
Hydrogen-based direct reduction of metal oxides is a ubiquitous solid-gas redox process central to geophysics, sustainable metallurgy, redox energy cycles and catalysis. During this process, hydrogen removes lattice oxygen to form water,…
Predicting electronic fundamental gaps at finite temperature has remained conceptually and practically challenging. We address this in three connected steps. First, we extend generalized Kohn--Sham hybrid density functional theory to…
Diffusion models are increasingly utilized for modeling molecular structures and conformational ensembles, yet the thermodynamic meaning of their learned representations and scores remains elusive. To resolve this ambiguity, we introduce a…
$\mathrm{Cl}(3,0)$ interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly. Across ten rMD17 molecules, every $L \leq 1$ baseline in our twelve-model study attains aggregate…
This article outlines 'NanoVer', an open-source software framework which enables groups of people to co-habit the same virtual space and manipulate real-time MD (Molecular Dynamics) simulations of flexible 3D molecular structures with…
Standard biomolecular force fields often present limitations in modeling metal coordination modes. Here, we combined classical and QM/MM molecular dynamics simulations to investigate the Ca$^{2+}$ mediated binding of cRGD to integrin…
We present the fragment molecular orbital method (FMO) combined with the GFN1-xTB extended tight-binding approach (FMO-xTB) for efficient quantum-mechanical calculations of large molecular systems. Both the two-body (FMO2) and three-body…
Two-dimensional real-space imaging of vibrational polariton transport in planar Fabry--P\'erot microcavities is numerically simulated via the mesoscale cavity molecular dynamics approach, which self-consistently propagates…
Selectively controlling the dynamics of molecular enantiomers underlies advances across chemistry, biology, and physics, yet direct imaging of enantiomer-specific motion has so far remained elusive. Here, we image ultrafast enantioselective…
Large spin polarization observed in chiral-induced spin selectivity (CISS) remains difficult to explain quantitatively. Experimental polarizations measured in chiral molecular systems are often substantially larger than expected from weak…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
We present an evaluation of CSP-MACE-{\AA}, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate intramolecular and intermolecular components.…
Resonances from electron attachment to $\text{NO}_2$ have been identified in the total electron scattering cross sections (TCS) measured with a magnetically confined electron transmission apparatus. The corresponding absolute electron…
A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling become prohibitively inefficient beyond only a few CVs; in…