化学物理

Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our understanding of mechanochemical processes,…

Cyanooxomethylium, NCCO$^+$, a fundamental linear acylium ion, has been observed spectroscopically for the first time using action spectroscopy in ion trap apparatuses. A first low-resolution infrared spectrum was obtained between 500 to…

Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-based framework that combines generative modeling of the…

The use of bioceramics as hard tissue substitutes is extensive due to their excellent biocompatible and osteogenic behaviors. Among various bioceramics, Ca-Mg silicates are unique from the viewpoints of osteoinductive and mechanical…

Amino acids and other small chiral molecules play key roles in biochemistry. However, in order to understand how these molecules behave in vivo, it is necessary to study them under aqueous-phase conditions. Photoelectron circular dichroism…

In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…

We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…

Machine learning interatomic potentials (MLIPs) enable efficient modeling of molecular interactions with quantum mechanical (QM) accuracy. However, constructing robust and representative training datasets that capture subtle,…

We study the electronic spin Zeeman effect for an effective spin-$1/2$-system subject to both strong coupling to a low-frequency optical cavity and an external static magnetic field. Specifically, we address the interplay between the cavity…

Spin-exchange collisions have been widely studied in recent years, and various quantum-mechanical scattering approaches have been developed to calculate the rates. However, these methods based on global knowledge of wavefunctions can be…

In our previous work, we developed a CCSD(T)-level range-separated water force field that combines the power of physics-driven and machine learning models. However, it was found that expensive CCSD(T)/CBS calculations lead to limited number…

We present cuGUGA, an operator-direct graphical unitary group approach (GUGA) configuration interaction (CI) solver in a spin-adapted configuration state function (CSF) basis. Dynamic-programming walk counts provide constant-time CSF…

The discovery of high-performance organic photocatalysts for hydrogen evolution remains limited by the vastness of chemical space and the reliance on human intuition for molecular design. Here we present ChemNavigator, an agentic AI system…

Antioxidants operate in biological environments where solvent effects dramatically alter their redox properties. Using ascorbic acid (vitamin C) as a paradigmatic example, we present a comprehensive quantum-chemical investigation of its…

This work presents a study on the application of Time-Resolved Ambient Pressure X-ray Photoelectron Spectroscopy (TR-APXPS) in association with chemometric techniques, specifically Principal Component Analysis (PCA) and Multivariate Curve…

The attraction term in an equation of state for gases, $-a c^2$, proposed by Rankine in 1854, is generally related to the London dispersion force via the equation for the second virial coefficient, $B_2$, given by $B_2 = 2\pi N_0…

We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron affinities (EA), and excitation energies (EE) in…

Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…

Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…

Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machine-learning models achieve near chemical accuracy in the…