化学物理
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR). However, the current quantum era of…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
A pulsed supersonic slit jet expansion of a dilute mixture of 1,1 difluoroethylene (DFE) in helium is probed using a tunable infrared source to obtain spectra of (DFE)2, DFE-He, and DFE-He2. The DFE dimer is found to have a slipped…
The complement functions in the free complement (FC) method are constructed by decontracting the Gaussian expansions of the Slater functions formed by the initial wavefunction and the $g$ functions. The helium ground state is used to…
Short hydrogen bonds (SHBs), defined by donor-acceptor distances below 2.5 Angstrom, represent a distinct regime in acid-base chemistry where conventional models of hydrogen bonding break down. In an organic crystal formed via a…
Quantum and molecular mechanics based electronic energy studies of weak H-bonded ammonium dimer show distinctive feature in energy profile when computed by different QM methods contrast to MM methods. MM based MMFF and SYBYL methods show…
Ice nucleation plays a pivotal role in many natural and industrial processes, and molecular simulations play have proven vital in uncovering its kinetics and mechanisms. A fundamental component of such simulations is the choice of an order…
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed…
Static Light Scattering (SLS) and Dynamic Light Scattering (DLS) are very important techniques to study the characteristics of nano-particles in dispersion. The data of SLS is determined by the optical characteristic and the measured values…
The infrared spectroscopy and proton transfer dynamics together with the associated tunneling splittings for H/D-transfer in oxalate are investigated using a machine learning-based potential energy surface (PES) of CCSD(T) quality,…
Synthetic virus-like particles (VLP), designed from simplified building blocks, can reduce the complexity of native viral proteins and be tailored for specific applications. Using molecular dynamics simulations, we investigate the role of…
The "Mpemba effect" is the name given to the assertion that hot water freezes quicker than cold water1 or, in a modern and more general form, that the system that is initially more distant from its equilibrium state comes to this state…
We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their spatial variations along the surface normal…
Biomolecules that constitute life on Earth are chiral, but the precise mechanism by which homochirality emerged remains a mystery. In this work it is demonstrated that reactions of radical pairs, where one of the radical electron spins is…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…
Selecting distinct quantum pathways in two-dimensional electronic spectroscopy (2DES) can give particularly deep insights into coherent and incoherent interactions and quantum dynamics in various materials. This includes isolating rephasing…
Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
Herein, we propose a comprehensive benchmark of electronic-structure methods to describe dark transitions, that is, transitions to excited electronic states characterized by a near-zero oscillator strength. This type of electronic state is…