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International Journal of Refrigeration, ISSN 0140-7007, 03/2019, Volume 99, p. 94
Degradation of agricultural product quality occurs hugely during the freezing process, since ice crystal formation with volume expansion and increased osmotic... 
CT imaging | Marine sciences | Food | Quality management
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2012, Volume 116, Issue 20, pp. 4987 - 4994
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 05/2019, Volume 59, Issue 5, pp. 1873 - 1881
The effects of structural featurizers in the prediction of band gaps have been investigated through machine learning by application to a silver nanoparticle... 
Nanoparticles | Root-mean-square errors | Organic chemistry | Silver | Materials information | Energy gap | Data sets | Machine learning | Performance prediction | Density functional theory
Journal Article
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, ISSN 1089-5639, 05/2012, Volume 116, Issue 20, pp. 4987 - 4994-4987-4994
The interaction of the metal ions Na super(+), Mg super(2+), Ca super(2+), and Zn super(2+) with cytosine have been reinvestigated at the density functional,... 
Coupling (molecular) | Binding | Stability | Physical chemistry | Clusters | Tautomers | Density | Metal ions
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 2019, Volume 59, Issue 4, pp. 1338 - 1346
A featurization algorithm based on functional class fingerprints has been implemented within the Deep Chem machine learning framework. It is based on... 
HYDRATION FREE-ENERGIES | CHEMISTRY, MEDICINAL | GENERAL TREATMENT | PERFORMANCE | COMPUTER SCIENCE, INFORMATION SYSTEMS | IONS | MODEL | CHEMISTRY, MULTIDISCIPLINARY | CYTOSINE | SOLUBILITY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | SOLUTES | SM6 | Solvents | Solvation | Algorithms | Fingerprints | Machine learning | Predictions | Polarity | Topology | Artificial intelligence
Journal Article
International Journal of Refrigeration, ISSN 0140-7007, 03/2019, Volume 99, pp. 94 - 100
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2012, Volume 116, Issue 20, pp. 4987 - 4994
The interaction of the metal ions Na+, Mg2+, Ca2+, and Zn2+ with cytosine have been reinvestigated at the density functional, Moller-Plesset, and coupled... 
MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | NUCLEIC-ACID BASES | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | SITES | CHEMISTRY, PHYSICAL | ADENINE | ENERGIES | BINDING | Ions - chemistry | Magnesium - chemistry | Quantum Theory | Sodium - chemistry | Cytosine - chemistry | Zinc - chemistry | Calcium - chemistry | Index Medicus
Journal Article
ISSN 1463-9076, 7/2013, Volume 15, Issue 31, pp. 1293 - 12939
The interactions of the metal ions Na + , Mg 2+ , Ca 2+ and Zn 2+ with cytosine have been investigated with inclusion of solvent effects. Computations have... 
Journal Article
NIPPON SUISAN GAKKAISHI, ISSN 0021-5392, 2016, Volume 82, Issue 6, pp. 957 - 957
Journal Article
by Aidas, Kestutis and Angeli, Celestino and Bak, Keld L and Bakken, Vebjørn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, Pål and Dalskov, Erik K and Ekström, Ulf and Enevoldsen, Thomas and Eriksen, Janus J and Ettenhuber, Patrick and Fernández, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and Hättig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjertenæs, Eirik and Høst, Stinne and Høyvik, Ida‐Marie and Iozzi, Maria Francesca and Jansík, Branislav and Jensen, Hans Jørgen Aa and Jonsson, Dan and Jørgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kjærgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutnæs, Ola B and Melo, Juan I and Mikkelsen, Kurt V and Myhre, Rolf H and Neiss, Christian and Nielsen, Christian B and Norman, Patrick and Olsen, Jeppe and Olsen, Jógvan Magnus H and Osted, Anders and Packer, Martin J and Pawlowski, Filip and Pedersen, Thomas B and Provasi, Patricio F and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A and Ruud, Kenneth and Rybkin, Vladimir V and Sałek, Pawel and Samson, Claire C. M and de Merás, Alfredo Sánchez and Saue, Trond and Sauer, Stephan P. A and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H and Sylvester‐Hvid, Kristian O and Taylor, Peter R and Teale, Andrew M and Tellgren, Erik I and Tew, David P and Thorvaldsen, Andreas J and Thøgersen, Lea and Vahtras, Olav and Watson, Mark A and Wilson, David J. D and Ziolkowski, Marcin and Ågren, Hans and Centra and Teoretisk kemi och biologi and Skolan för bioteknologi (BIO) and KTH and SeRC - Swedish e-Science Research Centre
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2014, Volume 4, Issue 3, pp. 269 - 284
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 07/2013, Volume 15, Issue 31, pp. 12930 - 12939
The interactions of the metal ions Na super(+), Mg super(2+), Ca super(2+) and Zn super(2+) with cytosine have been investigated with inclusion of solvent... 
Solvent effect | Solvents | Biological effects | Physical chemistry | Tautomers | Inclusions | Density | Metal ions
Journal Article
International Journal of Refrigeration, ISSN 0140-7007, 08/2019
Journal Article
Nippon Suisan Gakkaishi (Japanese Edition), ISSN 0021-5392, 2016, Volume 82, Issue 6, p. 957
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1648 - 1654
The coordination of bases to chlorophyll magnesium modifies spectroscopic properties in solution as well as in situ in reaction centres. We evaluate the free... 
ab initio calculation | Q-band | ligation reaction | photosynthesis | density functional theory | chlorophyll | dispersion | thermochemistry | BENCHMARKING | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SOLVATION | ORGANIC-SOLVENTS | BACTERIOCHLOROPHYLL | ASSIGNMENT | PHOTOSYNTHETIC PIGMENTS | MAGNETIC CIRCULAR-DICHROISM | DENSITY-FUNCTIONAL THEORY | SPECTRA
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1674 - 1681
The structures and energies of a set of spiropyrans and merocyanines - BIPS [1′,3′,3′-trimethylspiro[2H-1-benzopyran-2,2′-indoline], 6-nitroBIPS, and... 
spiropyran | ab initio computation | solvent effect | merocyanine | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | STATE | SOLVENT | CONFORMATIONS
Journal Article
Electrochimica Acta, ISSN 0013-4686, 03/2013, Volume 92, pp. 349 - 355
The electrochemical formation of Nd-Ni alloys was investigated in a molten NaCl-KCl-NdCl (0.50 mol%) system at 973 K. The electrochemical formation of several... 
Neodymium | Chlorides | Rare earth | Recycling | Molten salt
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 2016, Volume 120, Issue 44, pp. 8907 - 8915
We revisit the NMR shielding constants of a model 10-residue peptide system by investigating the use of Jensen's NMR specialized basis sets and locally dense... 
TENSORS | DFT | MAGNETIC-SUSCEPTIBILITY | SPIN COUPLING-CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE | PROTEINS | FUNCTIONAL METHODS | RESONANCE SHIELDING CALCULATIONS | ELECTRONIC-STRUCTURE | Molecular dynamics | Nuclear magnetic resonance spectroscopy | Usage | Chemical properties | Peptides
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 12/1998, Volume 102, Issue 52, pp. 10813 - 10817
Coupled-cluster (CC) calculations at the single, double (SD), and perturbative triple (T) excitation level have been carried out to establish the relative... 
CHEMISTRY, PHYSICAL | HYDROGEN | INFRARED-SPECTRA | MATRIX-ISOLATION
Journal Article
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