Quantum Chemistry in Solution: Fiftieth Anniversary.

Chemphyschem

Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, University of Lorraine, CNRS, BP 70239, 54506, Vandoeuvre-lès-Nancy, France.

Published: August 2023

In this perspective, we briefly present the historical context in which, fifty years ago, dielectric continuum models were developed to incorporate solvent effects into quantum mechanical calculations. Since the first self-consistent-field equations including the solvent electrostatic potential (or reaction field) were reported in 1973, continuum models have become extremely popular in the computational chemistry community and are routinely used in a very wide range of applications.

Download full-text PDF

Source
http://dx.doi.org/10.1002/cphc.202300176DOI Listing

Publication Analysis

Top Keywords

continuum models
8
quantum chemistry
4
chemistry solution
4
solution fiftieth
4
fiftieth anniversary
4
anniversary perspective
4
perspective historical
4
historical context
4
context fifty
4
fifty years
4

Similar Publications

Dementia Care Research and Psychosocial Factors.

Alzheimers Dement

December 2024

University of Cambridge, Cambridge, Cambridgeshire, United Kingdom.

Background: In the context of heightened attention to dementia, research gaps persist in the seamless integration of clinical and non-clinical care, including long-term support. This study aims to examine potential gaps in social support for US adults with cognitive impairment, focusing on the transition before and after a dementia diagnosis.

Methods: In this ambidirectional cohort study, we examined data from the Health and Retirement Survey(HRS) for US adults over 50, using data from 2000 to 2018.

View Article and Find Full Text PDF

Background: Family caregivers are challenged to manage the progressive cognitive decline and behavioral symptoms of Alzheimer's disease and related dementias, which often trigger nursing home placement. Research has addressed the effect of nursing home placement on family caregivers; however, their perceptions about care are less understood. We sought to examine the experiences of family caregivers with the objective of developing a conceptual model to explain the complex nature of family caregiver experience.

View Article and Find Full Text PDF

Recent activity in the area of chiroptical phenomena has been focused on the connection between structural asymmetry, electron spin configuration and light/matter interactions in chiral semiconductors. In these systems, spin-splitting phenomena emerge due to inversion symmetry breaking and the presence of extended electronic states, yet the connection to chiroptical phenomena is lacking. Here, we develop an analytical effective mass model of chiral excitons, parameterized by density functional theory.

View Article and Find Full Text PDF

Background: HIV continues to disproportionately impact men who have sex with men (MSM) in the United States (US). Pre-exposure prophylaxis (PrEP) is effective, but disparities persist. Limited studies have conducted systematic evaluations of social determinants of health (SDOH) and their effects on PrEP persistence among MSM.

View Article and Find Full Text PDF

Current intimate partner violence (IPV) during pregnancy was found to be associated with adverse health outcomes including pregnancy loss, preterm labor, pregnancy complications, hypertension, delivering low birth weight baby, physical injuries and stress. IPV in Ethiopia is considerably high. This study aimed at determining the prevalence of the IPV during the index pregnancy as measured at six weeks postpartum among women in their extended six weeks postpartum period and identify its correlates.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!