化学物理
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Accurate prediction of small molecule solubility using material-sparing approaches is critical for accelerating synthesis and process optimization, yet experimental measurement is costly and many learning approaches either depend on…
Gas hydrates are crystalline compounds formed when water molecules encapsulate guest gas molecules under high pressure and low temperatures. They have gained significant interest due to their potential as alternative energy resources and…
A comprehensive understanding of molecular structures is important for the prediction of molecular ground-state conformation involving property information. Meanwhile, state space model (e.g., Mamba) has recently emerged as a promising…
Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific…
Single-crystal solid-state nuclear magnetic resonance (ssNMR) spectroscopy, which enables detailed analysis of the electronic structures of crystalline molecules, offers a unique opportunity to investigate molecular chirality -- an…
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. While much evidence has…
Stimulated Raman scattering (SRS) microscopy offers great potential to surpass fluorescent-based approaches, owing to the sharp linewidth of Raman vibrations amenable to super-multiplex cell imaging, but currently lacks one crucial…
Nuclear-magnetic-resonance experiments can interrogate a broad spectrum of molecular-tumbling regimes and can accurately measure interatomic distances in solution with sub-nanometer resolution. In the zero- to ultralow-field (ZULF) regime,…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
In this work, we benchmark \simulacra's synthetic data generation pipeline against a state-of-the-art Microsoft pipeline on a dataset of small to large systems. By analyzing the energy quality, autocorrelation times, and effective sample…
The quantum electrodynamic Araki-Sucher correction arising from the interaction between electrons and nuclei is calculated for rovibrational energy levels of the hydrogen molecule and its isotopologues. The corresponding expectation value…
The present manuscript revisits one of the earliest approaches to treating molecular systems within the Schr\"odinger formalism of quantum mechanics: the Heitler-London (HL) model. Originally proposed in 1927 and based on a linear…
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and efficient numerical implementation, which…
This paper introduces the conformal model (an extension of the homogeneous coordinate system) for molecular geometry, where 3D space is represented within R^5 with an inner product different from the usual one. This model enables efficient…
Robust model predictive control (MPC) aims to preserve performance under model-plant mismatch, yet robust formulations for nonlinear MPC (NMPC) with data-driven surrogates remain limited. This work proposes an offset-free robust NMPC scheme…
We study the properties of the exponential ansatz formed by strings of creation operators. We discuss the conditions under which we can recover a structure similar to traditional coupled cluster methods. We pay particular attention to the…