化学物理
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 14794] with a third interacting partner, either H$_2$O or…
We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and controllable truncation of the virtual…
In pulsed dynamic nuclear polarization (DNP), enhancement of the polarization of bulk nuclei requires the repeated application of a microwave pulse sequence. So far, analysis of a one-time transfer of electron spin polarization to a…
The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally…
Chiral systems exhibit unique properties traditionally linked to their asymmetric spatial arrangement. Recently, multiple laser pulses were shown to induce purely electronic chiral states without altering the nuclear configuration. Here, we…
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compounds due to their environmental compatibility, cost-effective…
Conducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device experiences transient voltages in an…
The development of ammonia-methane (NH3-CH4) combustion as a hydrogen-carrier energy source faces major challenges such as significant NOx emissions, hindering its practical implementation. This paper examines how ethanol (C2H6O) and…
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However, accurately and efficiently identifying…
Crystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high computational costs and the need for both…
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…
The hierarchical triple-helix structure of collagen type I, Col I, is essential for extracellular matrix support and integrity. However, current reconstruction strategies face challenges such as chain mismatch, preventing proper fibril…
Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which…
Currently, the pre-treatment for membrane filtration systems is receiving more attention that can be remove large particles and debris or enhance permeation flux. In this study, commercial nylon 6 fabric is modified via hydrolysis amidation…
A total organic aqueous redox flow battery (RFB) employing methyl viologen (MV) electrolyte and 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (4-HO-TEMPO) is tested and characterized under microfluidic conditions. The absence of physical…
We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories on accurate potential energy surfaces of…
Vibrational strong light-matter coupling offers a promising approach for controlling chemical reactivity with infrared microcavities. While recent research has examined potential mechanisms for this phenomenon, many important questions…
We present a spin-free, size-extensive, and size-consistent coupled cluster method based on a generalised normal ordered exponential ansatz. This approach is a natural generalisation of single-reference coupled cluster theory for arbitrary…
A solution of the two-dimensional Schr\"odinger equation with Pauli-Fierz Hamiltonian and trigonometric double-well potential is obtained within the framework of the first-order of adiabatic approximation. The case of vibrational strong…
In this work, we investigate the influence of light-matter coupling on reaction dynamics and equilibrium properties of a single molecule inside an optical cavity. The reactive molecule is modeled using a triple-well potential, allowing two…