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Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 08/2014, Volume 16, Issue 37, pp. 19972 - 19983
We report the hydrostatic compression studies of the beta -polymorph of a cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a... 
Electronic properties | Hydrostatics | Equations of state | Molecular structure | Compressing | Crystals | Electronics | Mechanical properties
Journal Article
1983, Lecture notes in mathematics, ISBN 9783540122968, Volume 993., xii, 474
Book
Chemistry – A European Journal, ISSN 0947-6539, 11/2018, Volume 24, Issue 61, pp. 16276 - 16281
A theoretical model that allows to predict, for the first time, the luminescence properties of a new phosphor (BaSnSi3O9:Eu2+) is presented. The predicted... 
density functional calculations | ab initio calculations | luminescence | lanthanides | Europium | Optical properties | Luminescence | Predictions
Journal Article
2014, Modelling and simulation in medical imaging, ISBN 9781783263394, Volume 1, xvi, 277
Book
Scientific Reports, ISSN 2045-2322, 2013, Volume 3, Issue 1, p. 2810
The materials discovery process can be significantly expedited and simplified if we can learn effectively from available knowledge and data. In the present... 
DENSITY | DESIGN | MULTIDISCIPLINARY SCIENCES | FUNCTIONAL PERTURBATION-THEORY | TOTAL-ENERGY CALCULATIONS | DIELECTRIC PERMITTIVITY | WAVE BASIS-SET | Learning | Learning algorithms | Data processing | Mapping
Journal Article
by Li, Y and Wang, DH and Zhang, L and Luo, SZ
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 09/2019, Volume 84, Issue 18, pp. 12071 - 12090
Enamines are electron-rich compounds bearing intriguing redox properties. Herein, a series of secondary enamines condensed from primary amine and... 
ELECTROLYTIC OXIDATIONS | DENSITY FUNCTIONALS | ACID CATALYST | EXOCYCLIC BETA-ENAMINONES | DIRECT CONJUGATE ADDITION | ESTERS | ORGANOCATALYSIS | CHEMISTRY, ORGANIC | ALDOL REACTIONS | PRIMARY AMINES | POTENTIALS
Journal Article
Food Chemistry, ISSN 0308-8146, 07/2019, Volume 286, pp. 17 - 21
Annealing offers a facile and green approach to the modification of starch. This study was the first to investigate the effect of annealing on the properties... 
Modification | Crystallinity | Gelatinization | Structure | SINGLE | MOLECULAR-STRUCTURE | STABILITY | FOOD SCIENCE & TECHNOLOGY | HEAT-MOISTURE TREATMENT | IMPACT | NUTRITION & DIETETICS | THERMAL-PROPERTIES | CORN | CHEMISTRY, APPLIED | GLUCAN | DIGESTIBILITY | MORPHOLOGY | Nanoparticles | Annealing | Functional foods | Analysis
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2014, Volume 53, Issue 45, pp. 12091 - 12096
Journal Article