Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Pushp Bajaj"'
Autor:
Pushp Bajaj, Chime Youdon
Publikováno v:
Environmental Science and Sustainable Development, Vol 6, Iss 2 (2021)
The ever-growing impacts of climate change such as extreme heat, more frequent heavy precipitation events, intensifying tropical revolving storms, and sea level rise continue to pose major threats to India’s critical maritime infrastructure. As the
Externí odkaz:
https://doaj.org/article/f88807958afd462f85723c7074beca68
Publikováno v:
Advances in Physics: X, Vol 4, Iss 1 (2019)
Despite the key role that ionic solutions play in several natural and industrial processes, a unified, molecular-level understanding of how ions affect the structure and dynamics of water across different phases remains elusive. In this context, comp
Externí odkaz:
https://doaj.org/article/9925b7e7b54847d98fd6b4cb0707cd82
Publikováno v:
Maritime Affairs: Journal of the National Maritime Foundation of India. 16:30-45
Water scarcity is a long-standing issue among Small Island Developing States (SIDS). The issue is further magnified by climate change and is emerging as an existential threat to SIDS. Ironically, t...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57834d72598c79263770ae6d98c1a22c
https://doi.org/10.1080/09733159.2020.1855816
https://doi.org/10.1080/09733159.2020.1855816
Publikováno v:
Nature Chemistry, 11 (4)
Nature Chemistry, 11 (4)
ISSN:1755-4349
ISSN:1755-4330
ISSN:1755-4349
ISSN:1755-4330
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfb6b783a51386b5abf3e9f7f31fbfc5
https://hdl.handle.net/20.500.11850/329052
https://hdl.handle.net/20.500.11850/329052
Small aqueous ionic clusters represent ideal systems to investigate the microscopic hydrogen-bonding structure and dynamics in ion hydration shells. In this context, halide-dihydrate complexes are the smallest systems where the interplay between hali
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23be9241cb1e7f444c7119d9c0919aab
https://doi.org/10.26434/chemrxiv.7916270.v1
https://doi.org/10.26434/chemrxiv.7916270.v1
Replica exchange molecular dynamics simulations and vibrational spectroscopy calculations are performed using halide-water many-body potential energy functions to provide a bottom-up analysis of the structures, energetics, and hydrogen-bonding arrang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::430791cefbb149c12d5334b56da45aeb
https://doi.org/10.26434/chemrxiv.7636004.v1
https://doi.org/10.26434/chemrxiv.7636004.v1
Publikováno v:
Advances in Physics: X, Vol 4, Iss 1 (2019)
Despite the key role that ionic solutions play in several natural and industrial processes, a unified, molecular-level understanding of how ions affect the structure and dynamics of water across different phases remains elusive. In this context, comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cb516976c49d5934fc93ffd9a9af6c2
https://doi.org/10.26434/chemrxiv.6789326
https://doi.org/10.26434/chemrxiv.6789326
Publikováno v:
Nature chemistry. 11(4)
A microscopic picture of hydrogen-bond structure and dynamics in ion hydration shells remains elusive. Small ion-dihydrate molecular complexes are ideal systems with which to investigate the interplay and competition between ion-water and water-water
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d563070e0bdc8d1762c26760c7a33571
https://pubmed.ncbi.nlm.nih.gov/30833718
https://pubmed.ncbi.nlm.nih.gov/30833718
Publikováno v:
Journal of chemical theory and computation. 12(6)
Despite recent progress, a unified understanding of how ions affect the structure and dynamics of water across different phases remains elusive. Here, we report the development of full-dimensional many-body potential energy functions, called MB-nrg (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cbb137a3030376fd6f25f75c586c681d
https://pubmed.ncbi.nlm.nih.gov/27145081
https://pubmed.ncbi.nlm.nih.gov/27145081
Publikováno v:
The Journal of Chemical Physics. 148:102321
Full-dimensional vibrational spectra are calculated for both X (H2O) and X (D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fda843d821edae1a15e23f84543fec0d
https://doi.org/10.1063/1.5005540
https://doi.org/10.1063/1.5005540