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Articles 31 - 34 of 34
Full-Text Articles in Physical Sciences and Mathematics
Structural Classification Of Metal Complexes With Three-Coordinate Centres, Timothy L. Davis, Joshua A. Watts, Kenneth J. Brown, Jeewantha S. Hewage, Alexander Richard Treleven, Sergey V. Lindeman, James R. Gardinier
Structural Classification Of Metal Complexes With Three-Coordinate Centres, Timothy L. Davis, Joshua A. Watts, Kenneth J. Brown, Jeewantha S. Hewage, Alexander Richard Treleven, Sergey V. Lindeman, James R. Gardinier
Chemistry Faculty Research and Publications
Attempts to describe the geometry about three-coordinate silver(I) complexes have proven difficult because interatomic angles generally vary wildly and there is no adequate or readily available classification system found in the literature. A search of the Cambridge Structural Database shows that complexes formed between any metal centre and three non-metal donors (18001 examples) usually adopt geometries that are quite different than ideal ‘textbook’ extremes of either trigonal planar (∼4% with α = β = γ = 120 ± 2°), T-shaped (∼0.05% with α = 180 ± 2°, β = γ = 90 ± 2°), or trigonal pyramidal (∼0.3% with α …
Synthetic Studies Of Ambruticin: Preparation Of The C1-C8 Tetrahydropyran And The C17-C24 Dihydropyran Segments, Luping Liu, Julie L. Wondergem, William A. Donaldson
Synthetic Studies Of Ambruticin: Preparation Of The C1-C8 Tetrahydropyran And The C17-C24 Dihydropyran Segments, Luping Liu, Julie L. Wondergem, William A. Donaldson
Chemistry Faculty Research and Publications
The C1-C8 tetrahydropyran and the C17-C24 dihdropyran segments of ambruticin were prepared from L-arabinose in 11 steps, 7.6% overall yield and from (S)-ethyl lactate in 8 steps, 22.2% overall yield respectively.
Electrostatic Point Charge Fitting As An Inverse Problem: Revealing The Underlying Ill-Conditioning, Maxim Vadimovich Ivanov, Marat R. Talipov, Qadir K. Timerghazin
Electrostatic Point Charge Fitting As An Inverse Problem: Revealing The Underlying Ill-Conditioning, Maxim Vadimovich Ivanov, Marat R. Talipov, Qadir K. Timerghazin
Chemistry Faculty Research and Publications
Atom-centered point charge (PC) model of the molecular electrostatics-a major workhorse of the atomistic biomolecular simulations-is usually parameterized by least-squares (LS) fitting of the point charge values to a reference electrostatic potential, a procedure that suffers from numerical instabilities due to the ill-conditioned nature of the LS problem. To reveal the origins of this ill-conditioning, we start with a general treatment of the point charge fitting problem as an inverse problem and construct an analytical model with the point charges spherically arranged according to Lebedev quadrature which is naturally suited for the inverse electrostatic problem. This analytical model is contrasted …
Ultrafast Hole Trapping And Relaxation Dynamics In P-Type Cus Nanodisks, John Ludwig, Li An, Brian Pattengale, Qingyu Kong, Xiaoyi Zhang, Pinxian Xi, Jier Huang
Ultrafast Hole Trapping And Relaxation Dynamics In P-Type Cus Nanodisks, John Ludwig, Li An, Brian Pattengale, Qingyu Kong, Xiaoyi Zhang, Pinxian Xi, Jier Huang
Chemistry Faculty Research and Publications
CuS nanocrystals are potential materials for developing low-cost solar energy conversion devices. Understanding the underlying dynamics of photoinduced carriers in CuS nanocrystals is essential to improve their performance in these devices. In this work, we investigated the photoinduced hole dynamics in CuS nanodisks (NDs) using the combination of transient optical (OTA) and X-ray (XTA) absorption spectroscopy. OTA results show that the broad transient absorption in the visible region is attributed to the photoinduced hot and trapped holes. The hole trapping process occurs on a subpicosecond time scale, followed by carrier recombination (~100 ps). The nature of the hole trapping sites, …