Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)
GC Shields - International Journal of Quantum Chemistry, 2020 - Wiley Online Library
The molecular education and research consortium in undergraduate computational
chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the …
chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the …
Chiral and achiral copper (II) complexes: structure, bonding and biological activities
AMB Salah, N Sayari, H Naïli, AJ Norquist - RSC advances, 2016 - pubs.rsc.org
Three novel layered inorganic–organic hybrids [S-(C8H12N) 2][CuCl4](1),[R-(C8H12N)
2][CuCl4](2) and an achiral phase obtained from the racemic solution, namely (C8H12N) 2 …
2][CuCl4](2) and an achiral phase obtained from the racemic solution, namely (C8H12N) 2 …
[HTML][HTML] Predicting inorganic dimensionality in templated metal oxides
Q Ai, DM Williams, M Danielson, LG Spooner… - The Journal of …, 2021 - pubs.aip.org
Amine-templated metal oxides are a class of hybrid organic–inorganic compounds with
great structural diversity; by varying the compositions, 0D, 1D, 2D, and 3D inorganic …
great structural diversity; by varying the compositions, 0D, 1D, 2D, and 3D inorganic …
Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization
A spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal
growth of metal halide perovskitoids. A computational analysis combining automated image …
growth of metal halide perovskitoids. A computational analysis combining automated image …
Understanding structural adaptability: a reactant informatics approach to experiment design
RJ Xu, JH Olshansky, PDF Adler, Y Huang… - … Systems Design & …, 2018 - pubs.rsc.org
The structural and electronic adaptability ranges of a [VO (SeO3)(HSeO3)] framework found
in organically templated vanadium selenites were determined using a three step approach …
in organically templated vanadium selenites were determined using a three step approach …
NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn (H2O) 6](SeO4) 2
An organically templated manganese selenate,(C 6 H 14 N 2)[Mn (H 2 O) 6](SeO 4) 2, has
been synthesized by slow evaporation and crystallographically characterized. The title …
been synthesized by slow evaporation and crystallographically characterized. The title …
Templated vanadium tellurites: Identifying the effects of low density attractions on inorganic layer topology
Exploration of the NH 4 VO 3/Na 2 TeO 3/2, 4, 6-triaminopyrimidine/H 2 O system yielded the
formation of two new phases,[C 4 H 8 N 5][VO 3] and [C 4 H 8 N 5] 2 [V 2 Te 2 O 10]. Phase …
formation of two new phases,[C 4 H 8 N 5][VO 3] and [C 4 H 8 N 5] 2 [V 2 Te 2 O 10]. Phase …
A spatiotemporal route to understanding metal halide perovskite crystallization
A spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal
growth of metal halide perovskites. A computational analysis combining automated image …
growth of metal halide perovskites. A computational analysis combining automated image …
Crystalline Cheminformatics-Big Data Approaches to Crystal Engineering
P Adler, D Felix - 2015 - eprints.soton.ac.uk
Statistical approaches to chemistry, under the umbrella of cheminformatics, are now
widespread-in particular as a part of quantitative activity structure relationship and …
widespread-in particular as a part of quantitative activity structure relationship and …