EQeq+ C: an empirical bond-order-corrected extended charge equilibration method
GC Martin-Noble, D Reilley, LM Rivas… - Journal of chemical …, 2015 - ACS Publications
The extended charge equilibration (EQeq) scheme computes atomic partial charges using
the experimentally measured ionization potentials and electron affinities of atoms. However …
the experimentally measured ionization potentials and electron affinities of atoms. However …
Formation principles for templated vanadium selenite oxalates
JH Koffer, JH Olshansky, MD Smith… - Crystal growth & …, 2013 - ACS Publications
A set of formation principles governing organically templated vanadium selenite oxalates
are described in the context of nine new compounds. The compositions of the reaction …
are described in the context of nine new compounds. The compositions of the reaction …
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 …
Role of noncovalent interactions in vanadium tellurite chain connectivities
A Nourmahnad, MD Smith, M Zeller… - Inorganic …, 2015 - ACS Publications
Structural differences in [V2Te2O10] n 2 n–chain metrics are directly ascribed to variations in
noncovalent interactions in a series of organically templated vanadium tellurites, including …
noncovalent interactions in a series of organically templated vanadium tellurites, including …
Probing structural adaptability in templated vanadium selenites
The structural adaptability of [V 3 O 5 (SeO 3) 3] n 2 n− layers in organically templated
vanadium selenites was determined using a three step approach involving (i) an 84 reaction …
vanadium selenites was determined using a three step approach involving (i) an 84 reaction …
Formation principles for vanadium selenites: the role of pH on product composition
JH Olshansky, KJ Wiener, MD Smith… - Inorganic …, 2014 - ACS Publications
A series of organically templated vanadium selenites has been prepared under mild
hydrothermal conditions. Single crystals of [C5H14N2][(VO) 3 (SeO3) 2 (HSeO3) …
hydrothermal conditions. Single crystals of [C5H14N2][(VO) 3 (SeO3) 2 (HSeO3) …
Spontaneous formation of a chiral (Mo 2 O 2 S 2) 2+-based cluster driven by dimeric {Te 2 O 6}-based templates
Utilization of [Mo2S2O2 (H2O) 6] 2+ and a tellurite anion led to the formation of three new
clusters, 1–3, with unique structural features. The tellurite anion not only templated the …
clusters, 1–3, with unique structural features. The tellurite anion not only templated the …
Syntheses, structures and characterizations of three novel vanadium selenites with organically bonded copper/nickel complex
C Qian, F Kong, JG Mao - Journal of Solid State Chemistry, 2016 - Elsevier
A series of vanadium selenites covalently bonded with metal-organic complex, namely, Ni
(2, 2-bipy) 2 V 2 O 4 (SeO 3) 2 (1), Cu (2, 2-bipy) V 2 O 4 (SeO 3) 2· 0.5 H 2 O (2) and Cu 2 …
(2, 2-bipy) 2 V 2 O 4 (SeO 3) 2 (1), Cu (2, 2-bipy) V 2 O 4 (SeO 3) 2· 0.5 H 2 O (2) and Cu 2 …
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 …
The role of inorganic acidity on templated vanadate composition and dimensionality
Compositional and structural differences in two organically templated vanadate compounds
are directly ascribed to the acidity of the primary building units from which they are …
are directly ascribed to the acidity of the primary building units from which they are …