化学物理

Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few…

Phyllotactic patterns, i.e. regular arrangements of leaves or seeds around a plant stem, are fascinating examples of complex structures encountered in Nature. In botany, their symmetries develop when a new primordium periodically grows in…

While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a…

Ammonia is a key component of fertilizer and a potential clean fuel and hydrogen carrier. The Haber-Bosch process for ammonia synthesis consumes more than half of industrial hydrogen and contributes up to ~3% of global greenhouse gas…

We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…

In-falling cosmic dust has left evidence of meteoritic polymer amide in stromatolites, both fossil and modern. In search of evidence for continued present day in-fall sea foam was collected from two beaches in Rhode Island and subjected to…

When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…

Significant efforts have been committed to understanding the fundamental combustion chemistry of ammonia at high-pressure and low-temperature conditions with or without blending with other fuels, as these are promising to improve ammonia…

Multifidelity machine learning (MFML) for quantum chemical (QC) properties has seen strong development in the recent years. The method has been shown to reduce the cost of generating training data for high-accuracy low-cost ML models. In…

Parahydrogen-Induced Polarization (PHIP) is a potent technique for generating target molecules with high nuclear spin polarization. The PHIP process involves a chemical reaction between parahydrogen and a target molecule, followed by the…

The growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid molecules are employed as model systems, we…

Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, at 298.15 K and 0.1 MPa have been measured by means of a Tian-Calvet microcalorimeter for the systems benzylamine (phenylmethanamine) + heptane, or + methanol, or + 1-propanol, or +…

Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine…

Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…

The challenge of accurately predicting toxicity of industrial solvents used in perovskite synthesis is a necessary undertaking but is limited by a lack of a targeted and structured toxicity data. This paper presents a novel framework that…

For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are required. Especially the accurate…

A differential scanning calorimetric technique has been used to obtain solid-liquid equilibrium temperatures for the mixtures naphthalene or biphenyl + 1-tetradecanol, or + 1-hexadecanol. All the systems show a simple eutectic point, whose…

Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment, but an efficient description of non-local interactions that…

The radial time-independent Schr\"odinger equation is solved for the diatomic molecules: H2, LiH, HCl, CO, VH, CrH, CuLi, TiC, NiC, and ScN using the recently developed Nikiforov-Uvarov Functional Analysis (NUFA) method. A modified Morse…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…