化学物理

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…

Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further accelerate atomistic molecular dynamics…

Liquid water is fundamentally important, and its accurate computer simulation has been the driving force for myriad methodological developments. Ab initio molecular dynamics with forces obtained from density functional theory (DFT) is now a…

Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified $O(N^3)$-scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs…

Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement…

Enforcing universal symmetries in machine learning (ML) models is a common strategy to mitigate data scarcity. We show that exploiting exact, as well as approximate, label symmetries can benefit scaling laws. We illustrate the idea for the…

Hot-exciton relaxation in semiconductor nanocrystals (NCs) is often described using perturbative theories, but their accuracy is difficult to assess for realistic exciton--phonon Hamiltonians. Here, we benchmark the perturbative quantum…

Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this…