Carbon Speciation and Solubility in Silicate Melts
Geophysical Monograph Series, Page 179-194., 2020 This book is Open Access. A digital copy can be downloaded for free from Wiley Online Library.
Explores the behavior of carbon in minerals, melts, and fluids under extreme conditions
Carbon trapped in diamonds and carbonate-bearing rocks in subduction zones are examples of the continuing exchange of substantial carbon ...
Natalia Solomatova +2 more
wiley +2 more sources
Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study [PDF]
Chemical Review and Letters, 2019 In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of
Hwda Ghafur Rauf +3 more
doaj +1 more source
Electronic signature of the vacancy ordering in NbO (Nb3O3)
, 2017 We investigated the electronic structure of the vacancy-ordered 4d-transition metal monoxide NbO (Nb3O3) using angle-integrated soft- and hard-x-ray photoelectron spectroscopy as well as ultra-violet angle-resolved photoelectron spectroscopy.
Altendorf, S. G. +17 more
core +1 more source
Angewandte Chemie, EarlyView.This work demonstrates a double desymmetrization of meso‐dicarboxylic acids with symmetrical olefins, constructing complex chiral lactones with six stereocenters in one step. Unexpectedly, the halide bond was found to be crucial in achieving high stereoselectivity.
Qingyu Zhang +3 more
wiley +2 more sources
Journal of Advanced Research in Natural and Applied SciencesThe molecular structure of 4-(2-(4-bromophenyl)hydrazineylidene)-3,5-diphenyl-4h-pyrazole (BHDH) molecule, which is a pyrazole derivative, was investigated theoretically using the Gaussian 09 program according to the Moller-Plesset (MP2) method.
Kenan Gören +3 more
doaj +1 more source
Synthesis, Characterisation, Crystal Structure, DFT, and Hirshfeld Surface Study of a Slightly Distorted Tetrahedral Zn(II) Complex Based on Triphenylphosphanol [PDF]
Iranian Journal of Chemistry & Chemical EngineeringAn intriguing novel complex, [ZnCl2(Ph3POH)2], containing two equivalents of triphenylphosphanol (Ph3POH), was synthesized by reacting anhydrous ZnCl2 with triphenylphosphine in methanol, yielding a dichlorobis(triphenylphosphanol)-zinc(II) complex with ...
Karwan Ali, Nabil Fakhre, Salim Saber
doaj +1 more source
, 2011 The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation.
Alfè +62 more
core +1 more source
Advanced Functional Materials, EarlyView.Tabular foundation model interrogates the synthetic likelihood of metal−organic frameworks. Abstract Metal–organic frameworks (MOFs) are celebrated for their chemical and structural versatility, and in‑silico screening has significantly accelerated their discovery; yet most hypothetical MOFs (hMOFs) never reach the bench because their synthetic ...
Xiaoyu Wu +3 more
wiley +1 more source
Stabilization of the Benzene Radical Trianion in an Inverse‐Sandwich Yttrium Complex
Angewandte Chemie, EarlyView.A new type of benzene anion state is born: The unprecedented benzene radical trianion embedded in an inverse‐sandwich yttrium complex was synthesized by a one‐electron chemical reduction of its benzene dianion precursor using potassium graphite in the presence of [2.2.2]‐cryptand.
Weiqing Mao +5 more
wiley +2 more sources
Cumhuriyet Science Journal, 2022 In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, and its hydroxylated derivative (1H-VLB), an active metabolite.
Öznur Doğan Ulu, Sümeyya Serin
doaj +1 more source