Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: Application to periodic hydrogen chains
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The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...
Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...
Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...
van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...
Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of cruc ...
Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...
The description of low-lying ππ* states of linear acenes by standard electronic structure methods is known to be challenging. Here, we broaden the framework of this problem by considering a set of fused heteroaromatic rings and demonstrate that standard el ...
It is generally accepted that nuclear quantum effects (NQEs) trigger the transition to the nonmolecular form of ice under increasing pressure. This picture is challenged in salty ice, where Raman scattering measurements up to 130 GPa of molecular ice VII c ...
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...
A theoretical description of spin current injection from a nonmagnetic layer into a magnetic one is presented, with the main emphasis on the description and determination of the penetration depth of spin current component transverse to the magnetization. T ...