化学物理
Molecular Dynamics simulations are essential tools for understanding the dynamic behavior of biomolecules, yet extracting meaningful molecular pathways from these simulations remains challenging due to the vast amount of generated data. In…
We have investigated the title question for both a subset of the W4-11 total atomization energies benchmark, and for the A24x8 noncovalent interactions benchmark. Overall, counterpoise corrections to post-CCSD(T) contributions are about two…
Photofragment translational spectroscopy has been used to characterize the photodissociation of CH$_3$I and CF$_3$I adsorbed on thin films of a variety of aromatic molecules, initiated by near-UV light. Thin films (nominally 10 monolayers)…
This work presents a detailed description of the thermochemical non-equilibrium dissociation of diatomic molecules, and applies this theory to the case of $\rm H_2$ dissociation. The master equations are used to derive corresponding…
Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vibrationally-resolved X-ray spectra of common diatomic…
Host-guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-energy difference between the bound and dissociated states.…
This work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a diverse set of molecules for GGA functionals reveals widespread…
This is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implementations of the general-order partial-spin adaptation (PSA)…
Fundamental weak interactions have been shown to violate parity in both nuclear and atomic systems. However, observation of parity violation in a molecular system has proven an elusive target. Nuclear spin dependent contributions of the…
Understanding the long-time dynamics of complex physical processes depends on our ability to recognize patterns. To simplify the description of these processes, we often introduce a set of reaction coordinates, customarily referred to as…
Chloronium (H$_2$Cl$^+$) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and therefore a…
This note is intended for expanding the details on the derivation and properties of density functional theory, in hope to make them more systematic, better motivated, and step-by-step for readers new to the domain. The note starts with…
Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient…
We present the Alchemical Transfer with Coordinate Swapping (ATS) method to enable the calculation of the relative binding free energies between large congeneric ligands and single-point mutant peptides to protein receptors with the…
In this paper, we present the solutions of the Schr\"{o}dinger equation and the thermodynamic properties of generalized hyperbolic Hulthen and Woods-Saxon potential. The eigenvalues and eigenfunctions were found using the parametric…
Multidimensional optical spectroscopy observes transient excitation dynamics through the time evolution of spectral correlations. Its action-detected variants offer several advantages over the coherent detection and are thus becoming…
Physics-informed neural networks (PINN) is a machine learning (ML)-based method to solve partial differential equations that has gained great popularity due to the fast development of ML libraries in the last few years. The…
We present a phase-space electronic Hamiltonian $\hat{H}_{PS}$ (parameterized by both nuclear position $\mathbf{X}$ and momentum $\mathbf{P}$) that boosts each electron into the moving frame of the nuclei that are closest in real space --…
Hyperpolarized nuclear spins in molecules exhibit high magnetization that is unachievable by classical polarization techniques, making them widely used as sensors in physics, chemistry, and medicine. The state of a hyperpolarized material,…
Metal nanostructures have received significant attention in recent years owing to their peculiar physical and chemical properties, which span a wide range of practical applications in a variety of scientific and engineering fields. Herein,…