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Mapping of H2O potential in the ice-like medium

EMSL Project ID
3041
Award DOI
https://dx.doi.org/10.46936/genr.proj.2002.3041/60003782

Abstract

We propose to study the effect of the local environment on the intramolecular properties of water in an ice-like medium. We will use hierarchical descriptions of the intermolecular interactions within an ab-initio scheme in order to map the potential energy and dipole moment surfaces of a fully coordinated water molecule in an ice-like environment. We will use NWCHEM for the first principles electronic structure calculations

Project Details

Project type
Exploratory Research
Start Date
2002-12-10
End Date
2003-10-13
Status
Closed
Released Data Link
https://search.emsl.pnnl.gov/?project_id_search=3041

Team

Principal Investigator

Joanna Sadlej
Institution
University of Warsaw

Team Members

Sotiris Xantheas
Institution
Pacific Northwest National Laboratory

Related Publications

Display Settings:AbstractFormatSummarySummary (text)AbstractAbstract (text)MEDLINEXMLPMID ListApply Am J Physiol Heart Circ Physiol. 2010 Sep;299(3):H868-75. Epub 2010 Jul 2. Aging impairs myocardial fatty acid and ketone oxidation and modifies cardiac functional and metabolic responses to insulin in mice. Hyyti OM, Ledee D, Ning XH, Ge M, Portman MA. SourceDivision of Cardiology and Department of Pediatrics, University of Washington, and Seattle Childrens Hospital Research Institute, Center for Developmental Therapeutics, Seattle, Washington, USA. Abstract
Hyyti OM, A Olson, M Ge, XH Ning, NE Buroker, Y Chung, T Jue, and MA Portman. 2008. "Cardioselective Dominant-negative Thyroid Hormone Receptor (?337T) Modulates Myocardial Metabolism and Contractile Dfficiency." American Journal of Physiology 295:E420-E427. doi:doi:10.1152/ajpendo.90329.2008
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Olson A, B Bouchard, XH Ning, NG Isern, C Des Rosiers, and MA Portman. 2012. "TRIIODOTHYRONINE INCREASES MYOCARDIAL FUNCTION AND PYRUVATE ENTRY INTO THE CITRIC ACID CYCLE AFTER REPERFUSION IN A MODEL OF INFANT CARDIOPULMONARY BYPASS ." American Journal of Physiology. Heart and Circulatory Physiology 302(5):H1086-H1093.
Olson A, DR Ledee, PhD, K Iwamoto, M Kajimoto, CM O'Kelly-Priddy, NG Isern, and MA Portman. 2012. "C-Myc Induced Compensated Cardiac Hypertrophy Increases Free Fatty Acid Utilization for the Citric Acid Cycle." Journal of Molecular and Cellular Cardiology.
Olson A, OM Hyyti, GA Cohen, XH Ning, M Sadilek, NG Isern, and MA Portman. 2008. "Superior Cardiac Function Via Anaplerotic Pyruvate in the Immature Swine Heart After Cardiopulmonary Bypass and Reperfusion." American Journal of Physiology. Heart and Circulatory Physiology 295(6):H2315-H2320. doi:10.1152/ajpheart.00739.2008
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Siva P. Pilli; Lloyd V. Smith; Shutthanandan Vaithiyalingam Measuring time-dependent diffusion in polymer matrix composites Mechanics of Time-Dependent Materials. 2012:1-9.
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