Quantum Chemical Calculations with Machine Learning for Multipolar Electrostatics Prediction in RNA: An Application to Pentose
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00747
Abstract: To develop a realistic electrostatic model that allows for the anisotropy of the atomic electron density, high-rank atomic multipole moments computed by quantum chemical calculations have been studied extensively. However, it is hard to process… read more here.
Keywords: chemical calculations; energy; electrostatics; prediction ... See more keywords
Calculations of molecular multipole electric moments of a series of exo-insaturated four-membered heterocycles, Y = CCH2CH2X
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1333646
Abstract: ABSTRACT The influence of ring puckering angle on the multipole moments of sixteen four-membered heterocycles (1-16) was theoretically estimated using MP2 and different DFTs in combination with the 6-31+G(d,p) basis set. To obtain an accurate… read more here.
Keywords: basis set; multipole moments; basis; membered heterocycles ... See more keywords
Electric multipole moments, topological multipole moment pumping, and chiral hinge states in crystalline insulators
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.245115
Abstract: We extend the theory of dipole moments in crystalline insulators to higher multipole moments. In this paper, we expand in great detail the theory presented in Ref. 1, and extend it to cover associated topological… read more here.
Keywords: crystalline insulators; multipole moments; chiral hinge; electric multipole ... See more keywords
Closed form expressions for gravitational multipole moments of elementary solids
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review D"
DOI: 10.1103/physrevd.100.124053
Abstract: Perhaps the most powerful method for deriving the Newtonian gravitational interaction between two masses is the multipole expansion. Once inner multipoles are calculated for a particular shape this shape can be rotated, translated, and even… read more here.
Keywords: closed form; form expressions; elementary solids; expressions gravitational ... See more keywords
Multipole moments and universal relations for scalarized neutron stars
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DOI: 10.1103/physrevd.99.104014
Abstract: In recent years there has been a surge of interest in what has come to be known as the ``universal relations'' between various global properties of neutron stars. These universal relations are equation of state… read more here.
Keywords: general relativity; scalarized neutron; universal relations; hair relations ... See more keywords