Chemical Physics
Condensed-phase non-adiabatic electron transfer (ET) reactions play an important role in various areas of science. The characteristics of the microscopic transition processes involved in these reactions and their dynamic behavior remain…
Electron-repulsion integrals describe the Coulomb interaction between charge distributions built from orbital basis functions. Most integral algorithms generate these quantities through Cartesian Gaussian functions, whose angular shapes are…
The curly-arrow formalism is the lingua franca of organic reaction mechanisms, but it is not executable. Molecular graphs used in rule-based modeling encode atomic connectivity while omitting lone pairs, radical electrons, and distinct…
The electron-stimulated desorption (ESD) of neutral D atoms from gibbsite (\ce{Al(OD)3}) nanoplatelets and amorphous \ce{D2O} ice has been investigated using $2+1$ resonance-enhanced multiphoton ionization (REMPI) time-of-flight mass…
Nanoparticles (NPs) exhibit tunable catalytic properties and serve as nanoreactors for controlled multimolecular chemistry. The kinetics and reactivity of such systems are critically governed by the surface binding configurations of…
We provide recommended values for the second virial coefficient, $B(T)$, and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is $20-3000$ K for nitrogen and $20-2000$ K for oxygen. The recommendations are…
Exact simulation of high-resolution NMR spectra requires block diagonalization of the spin Hamiltonian, whose dimension grows exponentially with the number of spins $N$; symmetry is the principal tool for taming this growth, yet which…
Fanpy is a Python library for developing new wavefunction methods. It enables users to quickly convert mathematical expressions into working code through a modular design based on the Flexible Ansatz for N-electron Configuration Interaction…
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling…
Free energy calculations are routinely used to study molecular processes inaccessible to unbiased molecular dynamics, but their utility ultimately depends on knowing when and how much their predictions can be trusted. Uncertainty estimation…
Replacing CC units by isoelectronic BN motifs provides a powerful strategy to tune the electronic structure and excited-state chemistry of polycyclic aromatic hydrocarbons (PAHs). Here, we combine multiphoton ionization spectroscopy,…
The recent interest in chiral phonons in a variety of physical phenomena and their hypothesized role in the chiral-induced spin selectivity effect [Phys. Rev. Research, 5, L022039 (2023)] call for further investigation into the chirality of…
The influence of strong external magnetic fields (up to $0.30\,B_0$) on the electronic structure and reactivity of ambident nucleophiles is investigated using the nitrite and thiocyanate anions as prototypical examples. To capture…
The recently proposed partial-active-space (PAS) multi-state second-order perturbation theory (PASPT2) [Precis. Chem. DOI: 10.1021/prechem.5c00408 (2026)] features connected amplitudes and a connected, closed intermediate Hamiltonian.…
Collisional rotational excitation is a fundamental process in many gaseous environments. The textbook hard-sphere model stipulates that high rotational excitation results from head-on collisions, leading primarily to backward scattering,…
Transition-state and Kramers-Langer theory determine reaction channel selection from data at a single point: the saddle. We show this is insufficient in a precise, constructive sense. Using the standard split of the Onsager-Machlup path…
Accurate ab initio molecular dynamics (AIMD) simulations of complex, fluxional chemical systems are severely limited by the high computational scaling of correlated electronic structure methods. To overcome this bottleneck, we present a…
Density functional theory (DFT) serves as a reliable tool for atomistic molecular simulations, while machine learning potentials have become powerful complements to balance accuracy and efficiency. In this work, we release OpenGEM26 (Open…
Covalent virtual screening requires ranking compounds according to both noncovalent recognition and their ability to adopt a reaction-competent geometry with an appropriately reactive warhead. Here, we introduce BCover, a reaction-aware…
We present RuNNer 2.0, the "Ruhr University Neural Network energy representation", a highly optimized software suite for training and evaluating high-dimensional neural network potentials (HDNNPs) of the second, third, and fourth…