化学物理
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
In this work, we present NENCI-2021, a benchmark database of approximately $8,000$ non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet…
Fluorescence resonance energy transfer (FRET) is widely used as a 'spectroscopic ruler' to measure fluctuations in macromolecules because of the strong dependence of the rate on the separation (R) between the donor (D) and acceptor (A).…
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
By using the recently formulated Legendre transform approach to the thermodynamics of charged systems, we explore the general form of the screening length in the Voorn-Overbeek type theories, that remains valid also in the cases where the…
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of concerted hopping events and <span>rattling</span> events, and…
Controlling energy transfer through vibronic resonance is an interesting possibility. Exact treatment of non-adiabatic vibronic coupling is necessary to fully capture its role in driving energy transfer. However, exact treatment of…
The accidental degeneracy appearing in cycloacenes as triplets and quadruplets is explained with the concept of segmentation, introduced here with the aim of describing the effective disconnection of $\pi$ orbitals on these organic…
We investigate the prospect of using a two-dimensional material, fluorographene, to mimic light-harvesting function of natural photosynthetic antennae. We show by quantum chemical calculations that isles of graphene in a fluorographene…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a novel,…
Vibrational polaritons form in a planar Fabry-Perot microcavity when a vibrational mode of a layer of molecules is near resonant with an infrared cavity mode. Herein, dispersion relations of vibrational polaritons are studied when the…
Developing theoretical frameworks for vibrational strong coupling (VSC) beyond the single-mode approximation is crucial for a comprehensive understanding of experiments with planar Fabry-P\'erot cavities. Herein, a generalized cavity…
In this study, the transport properties, such as diffusivity, viscosity, and thermal conductivity, of 4He at the gaseous phase are computed for state points in the temperature range of 10 K to 150 K and pressure range of 0.10 MPa (1 atm) to…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
The field of natural language processing (NLP) has witnessed a transformative shift with the emergence of large language models (LLMs), revolutionizing various language tasks and applications, and the integration of LLM into specialized…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
Understanding the character of electronic excitations is important in computational and reaction mechanistic studies, but their classification from simulations remains an open problem. Distances based on optimal transport have proven very…
Site-specific information on how adenosine triphosphate in the aqueous phase (ATP$_{(aq)}$) interacts with magnesium (Mg$^{2+}_{(aq)}$) is a prerequisite to understanding its complex biochemistry. To gather such information, we apply…
The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small…