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The High Pressure Structure And Equation Of State Of 2,6-Diamino-3,5-Dinitropyrazine-1-Oxide (Llm-105) Up To 20 Gpa: X-Ray Diffraction Measurements And First Principles Molecular Dynamics Simulations
(Amer Inst Physics, 2015)
Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C4H4N6O5 Lawrence Liver-more Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase ...
Thermal Decomposition Of Allantoin As Probed By Matrix Isolation Ftir Spectroscopy
(Pergamon-Elsevier Science Ltd, 2009)
The optimized geometries, energies of the possible conformers of allantoin (2,5-dioxo-4-imidazolidinyl urea, the diureide of glyoxylic acid) as well as the barriers for conformational interconversion have been calculated ...
Theoretical Investigation Of The Anti-Parkinson Drug Rasagiline And Its Salts: Conformations And Infrared Spectra
(Sciendo, 2012)
The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6-31++G (d,p) basis set. A single point energy calculations based on the ...
The Phenylhydrazone Form Of 2-Phenylazo-1,3-Indandione
(Munksgaard Int Publ Ltd, 1994)
In the solid state, 2-phenylazo-1,3-indandione, C1.5H10N2O2, exists as a keto-hydrazone tautomer 2-phenylhydrazono-1,3-indandione. The bond distance of one of the keto groups, is slightly elongated [1.230 (3) cf. 1.217 (2) ...
A Goal-Driven Evaluation Method Based on Process Mining for Healthcare Processes
(Mdpi, 2018)
As a business processes management technique, process mining (PM) has been applied in many domains in the last decade. In healthcare, where most processes are complex, variable, dynamic, and multi-disciplinary in nature, ...
Schiff-Bases and Their Complexes With Metal-Ions .1. 2-Hydroxy-N-N-Propyl-1-Naphthaldimine (1) and Bis(2-Hydroxy-Kappa-O-N-N-Propyl-1-Naphthaldiminato-Kappa-N)Nickel(Ii) (2)
(Munksgaard Int Publ Ltd, 1995)
(1) [systematic name: 1-(2-aza-1-penten-1-yl)-2-naphth-ol], C14H15NO, is a bidentate ligand used for the preparation of (2), [Ni(C14H14NO)(2)]. It has an unexpectedly short C2-O [1.254(8) Angstrom] bond length, and a H ... ...
Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics
(Amer Chemical Soc, 2013)
We compare the efficiency of multicanonical and replica exchange molecular dynamics for the sampling of folding/unfolding events in simulations of proteins with end-to-end beta-sheet. In Go-model simulations of the 75-residue ...
Self-Assembled Peptide Amphiphile Nanofibers And Peg Composite Hydrogels As Tunable Ecm Mimetic Microenvironment
(Amer Chemical Soc, 2015)
Natural extracellular matrix (ECM) consists of complex signals interacting with each other to organize cellular behavior and responses. This sophisticated microenvironment can be mimicked by advanced materials presenting ...
Spectroscopic, Magnetic And Crystal Structure Analysis Of Diammine-Bis(2,6-Dibromo-4-Chlorophenolato-O)Copper(Ii)
(Walter De Gruyter Gmbh, 2005)
The [Cu(C6H2Br2ClO)(2)(NH3)(2)] complex was synthesized and characterized by XRD, UV/vis, FTIR, DSC, elemental analysis and magnetic susceptibility measurements. The structural analysis of the title complex indicated that ...
Trans-Diaquabis(3-Hydroxybenzoato-O)Bis-(Nicotinamide-N-1)Cobalt(Ii)
(Munksgaard Int Publ Ltd, 1999)
The title compound, [Co(C7H5O3)(2)(C6H6N2O)(2)(H2O)(2)]. is a monomeric and centrosymmetric cobalt complex. It contains two 3-hydroxybenzoate anions, two nicotinamide (NA) molecules and two water molecules as ligands. Each ...