Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2019.112205
Abstract: Abstract The solvation properties of Co3+ and Ir3+ in pure liquid ammonia have been investigated via ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. During the simulation time of 20 ps, octahedral [Co(NH3)6]3+… read more here.
Keywords: co3 ir3; ir3 pure; pure liquid; quantum mechanical ... See more keywords
Synthesis, characterization, ab initio quantum chemical calculations and molecular docking studies of Se bearing phenoxo-bridged bimetallic Ni(II) complexes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128771
Abstract: Abstract In this paper, we report the reactivity of Ni(dppe)Cl2; dppe = bis(diphenylphosphino)ethane, with phenol based selenium bearing macroacyclic Schiff bases, 2,6-bis({N-[2-(phenylselenato)ethyl]} benzimidoyl)-4-methylphenol and 2,6-bis({N-[3-(phenylselenato)propyl]}benzimidoyl)-4-methylphenol. The reaction of Ni(dppe)Cl2 with these Se2N2O ligands in 1:1 M ratio yield… read more here.
Keywords: quantum chemical; chemical calculations; bis; bimetallic complexes ... See more keywords
Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals
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DOI: 10.1039/c8ra05652h
Abstract: The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions with the microscopic objects they encounter. We herein present… read more here.
Keywords: methodology; penta silicene; stacked bilayer; bilayer penta ... See more keywords
Ab initio Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulation of CO in the Heme Distal Pocket of Myoglobin
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Chemical Physics"
DOI: 10.1063/1674-0068/30/cjcp1709169
Abstract: Myoglobin has important biological functions in storing and transporting small diatomic molecules in human body. Two possible orientations of carbon monoxide (CO) in the heme distal pocket (named as B1 and B2 states) of myoglobin… read more here.
Keywords: mechanics molecular; distal pocket; heme distal; initio quantum ... See more keywords
The Jahn-Teller effect in mixed aqueous solution: the solvation of Cu2+ in 18.6% aqueous ammonia obtained from ab initio quantum mechanical charge field molecular dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Pure and Applied Chemistry"
DOI: 10.1515/pac-2018-1115
Abstract: Abstract The solvation structure and dynamics of Cu2+ in 18.6 % aqueous ammonia have been investigated using an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach at the Hartree–Fock (HF) level of… read more here.
Keywords: quantum mechanical; solvation; initio quantum; cu2 aqueous ... See more keywords