Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

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http://www.wikidata.org/entity/Q55426866
Modelling temperature-dependent properties of polymorphic organic molecular crystals.Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Carbon dioxide binary crystals via the thermal decomposition of RDX at high pressure.Theoretical predictions suggest carbon dioxide phases III and VII are identical.How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO2 )13.Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization.First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
P2860

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

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http://www.wikidata.org/entity/Q55426866
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2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年学术文章
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name
Predicting finite-temperature ...... es with quantitative accuracy.
@en
Predicting finite-temperature ...... es with quantitative accuracy.
@nl
type
label
Predicting finite-temperature ...... es with quantitative accuracy.
@en
Predicting finite-temperature ...... es with quantitative accuracy.
@nl
prefLabel
Predicting finite-temperature ...... es with quantitative accuracy.
@en
Predicting finite-temperature ...... es with quantitative accuracy.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P698
P932
P356
P1433
P1476
Predicting finite-temperature ...... es with quantitative accuracy.
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P698
P932