相关论文: Reference Energies for Intramolecular Charge-Trans…

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method…

We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We have used both the experimental geometry and the one…

Starting from the Boltzmann-Enskog kinetic equations, the charge transport equation for bidisperse granular flows with contact electrification is derived with separate mean velocities, total kinetic energies, charges and charge variances…

Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…

This work emphasizes that the transition voltages $V_{t \pm}$ for both bias polarities ($V${\raisebox{1.2ex}{$_{\stackrel{>}{<}}$}0}) should be used to properly determine the energy offset $\varepsilon_{0}$ of the molecular orbital closest…

This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…

Results for energy levels, radiative rates and electron impact excitation (effective) collision strengths for transitions in Be-like Cl XIV, K XVI and Ge XXIX are reported. For the calculations of energy levels and radiative rates the…

In this contribution we start by proving and generalizing a conjecture that has been established few decades ago, relating the value of the integral of the detachment/attachment density in two pictures - one accounting for…

The present paper deals with the use of the so-called broken symmetry method for the estimation of the Heisemberg exchange coupling constants. Tetra-nuclear model (square-H4) and chemical…

Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…

The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…

Heavy ion double charge exchange reactions are described by sequential meson-exchange, corresponding to a double single charge exchange (DSCE) reaction mechanism. The theoretical formulation is discussed. The fully quantum mechanical…

The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…

For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we present for the majority of species CCSDT and CCSDT(Q)…

Intramolecular ion-pair interactions yield shape and functionality to many molecules. With proper orientation, these interactions overcome steric factors and are responsible for the compact structures of several peptides. In this study, we…

We use first-principles calculations to extract two essential microscopic parameters, the charge-transfer energy and the inter-cell oxygen-oxygen hopping, which correlate with the maximum superconducting transition temperature $\Tcmax$…

Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is necessary to eliminate basis set incompleteness error, which…

We present a method for calculation of the second-order exchange-dispersion energy in the framework of the symmetry-adapted perturbation theory (SAPT) for weakly interacting monomers described with multiconfigurational wave functions. The…

Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…

Former extensive studies of superconductivity in the \textit{A}$_{3}$C$_{60}$ compounds, where \textit{A} is an alkali, have led to consider that Bardeen Cooper Schrieffer (BCS) electron-phonon pairing prevails in those compounds, though…