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On the Low Stability of Molecular Magnets Based on Transition Metal Hexacyanochromates (III)
(Z. Phys. Chem., 2013-01-16)
Applications of charge-density analysis to the rational design of molecular materials: a mini review on how to engineer optical or magnetic crystals
(Universidade Federal de Minas GeraisBrasilICX - DEPARTAMENTO DE QUÍMICAUFMG, 2020)
Low-temperature, high-resolution X-ray diffraction has become a rather established technique to unveil fine details of the electronic structure of molecules and even polymeric units in crystals. The most recent advances ...
EFFECT OF CROSSLINKED CHITOSAN AS A CONSTRAINED VOLUME ON THE IN VITRO CALCIUM CARBONATE CRYSTALLIZATION
(Sociedad Chilena de Química, 2008)
On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: Para-nitroaniline as a test case
(Elsevier Science, 2013-07)
The use of crystal vibrational modes and frequencies calculated for the periodic system to complement a Translation Libration Screw (TLS) fit in the estimation of anisotropic displacement parameters (ADPs) of hydrogen atoms ...
Crystallization behavior of random ethylene-butene copolymers modified with organic peroxide
(Elsevier Science, 2012-01-02)
The effect of molecular cross-linking on the crystallization of random ethylene-1-butene copolymers obtained from hydrogenation of model polybutadiene was studied by means of differential scanning calorimetry. The copolymers ...
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
(1998-12-01)
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
(1998-12-01)
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
Emergent Geometry of Inhomogeneous Planar Crystals
(American Physical Society, 2018-03)
Uniform triangular crystals are the ground state for particles that interact isotropically in two dimensions. However, when immersed in an external potential, for example, one arising from an electric field, a flow field, ...
Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
(John Wiley & Sons Inc, 2004-12)
The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two ...