化学物理
The interplay between order and disorder is crucial across various fields, especially in understanding oscillatory phenomena. Periodic oscillations are frequently observed in heterogeneous catalysis, yet their underlying mechanisms need…
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…
We present an overview of the mathematical structure of geminal theory within the seniority formalism and bi-variational principle. Named after the constellation, geminal wavefunctions provide the mean-field like representation of…
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…
Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…
CO2 hydrogenation to hydrocarbon refers to an indirect pathway of CO2 utilization. Among them, the conversion of CO2 with green H2 to sustainable aviation fuel (SAF) with high energy density has gained much attention. It offers a promising…
This short paper reports a study of the electronic dissociation energies, De, of water clusters from direct ab initio (mostly CCSD(T)) calculations and the q-AQUA and MB-pol potentials. These clusters range in size from 6-25 monomers. These…
A survey of the contributions to the Journal of Chemical Physics' Special Topic on Software for Atomistic Machine Learning.
Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both $^4$He and $^3$He. For the third density virial coefficient $C(T)$,…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
We present an X-ray based stimulated Raman approach to control the preparation of optically dark electronic states in generic molecular systems. Leveraging on the unique properties of core-level excited states, we demonstrate that optically…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Compounds harboring active valence electrons, such as unconventional stoichiometric compounds of main group elements including sodium, chlorine, and carbon, have conventionally been perceived as unstable under ambient conditions, requiring…
Heterostructured Au/CuS nanocrystals (NCs) exhibit localized surface plasmon resonance (LSPR) centered at two different wavelengths (551 nm and 1051 nm) with a slight broadening compared to respective homostructured Au and CuS NC spectra.…
Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion…
The properties of constrained fluids have increasingly gained relevance for applications ranging from materials to biology. In this work, we propose a multiscale model using twin neural networks to investigate the properties of a fluid…
Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective…
Fluctuation in fluorescence emission of immobilized single molecule is typically ascribed to the chromophore's intrinsic structural conformations and the influence of local environmental factors. Despite extensive research over several…