化学物理
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
Crystallizing zeolites with isotropic properties is critical to the chemical industry but can be extremely challenging as small deviations in the synthesis conditions can have extreme effects on the final products. Easily implemented…
The machine learning force field has achieved significant strides in accurately reproducing the potential energy surface with quantum chemical accuracy. However, it still faces significant challenges, e.g., extrapolating to uncharted…
Multi-reference configuration interaction (MRCI) potential energy curves (PECs) and spin-orbit couplings for the X $^2\Pi$, A $^2 \Sigma^+$, 1 $^2 \Sigma^-$, 1 $^4 \Sigma^-$, and 1 $^4 \Pi$ states of OH are computed and refined against…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…
Ionization phenomena are widely studied for decades. With the advent of cavity technology, the question arises how quantum light affects molecular ionization. As the ionization spectrum is recorded from the neutral ground state, it is…
Nanodiamonds have a wide range of applications including catalysis, sensing, tribology and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new dataset ND5k, consisting of 5,089 diamondoid and nanodiamond…
Geometry optimization is an important task in quantum chemical calculations to analyze the characteristics of molecules. A top concern on it is a long execution time because time-consuming energy and gradient calculations are repeated…
We report the electrochemical sodium-ion kiinetics and distribution of relaxation time (DRT) analysis of a newly designed mixed polyanionic NaFe$_{1.6}$V$_{0.4}$(PO$_{4}$)(SO$_{4}$)$_{2}$@CNT composite as a cathode. The specific capacity of…
Stochastic orbital techniques offer reduced computational scaling and memory requirements to describe ground and excited states at the cost of introducing controlled statistical errors. Such techniques often rely on two basic operations,…
Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to…
In this paper, we introduce the Floquet Ehrenfest and Floquet surface hopping approaches to study the nonadiabatic dynamics in the laser-dressed solid systems. We demonstrate that these two approaches can be formulated in both real and…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
Diamond is increasingly popular because of its unique material properties. Diamond defects called nitrogen vacancy (NV) centers allow measurements with unprecedented sensitivity. However, to achieve ideal sensing performance NV centers need…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx project that has selected two interrelated science challenges…
We study the ultrafast time evolution of cyclobutanone excited to singlet n-->Rydberg state through XMS-CASPT2 nonadiabatic surface-hopping simulations. These dynamics predict relaxation to ground-state with a timescale of 822 +/- 45 fs…
Despite being used for decades as stabilizers, amino acids (AAs) remain mysterious components of many medical and biological formulations. Hypotheses on their role vary ranging from hydrotropic to protein-specific effects (stabilization…