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The everlasting hunt for new ice phases
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Distinguishing ice β-XV from deep glassy ice VI: Raman spectroscopy
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Calorimetric Investigation of Hydrogen-Atom Sublattice Transitions in the Ice VI/XV/XIX Trio
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Single crystal diffraction with X-rays and neutrons: High quality at high pressure?
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Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI
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Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies
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A design of backing seat and gasket assembly in diamond anvil cell for accurate single crystal x-ray diffraction to 5 GPa
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Quantum-mechanical exploration of the phase diagram of water
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Structure and properties of two superionic ice phases
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Structure and nature of ice XIX
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Partially ordered state of ice XV
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Deep-Glassy Ice VI Revealed with a Combination of Neutron Spectroscopy and Diffraction
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Ab initio phase transition prediction for ices XV/XIV/VIII at high pressures and low temperatures
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The complex kinetics of the ice VI to ice XV hydrogen ordering phase transition
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Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions
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Disorder in ICE VI at 1 GPa: A neutron diffraction study on in situ grown single crystals
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A First Principles Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering †
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Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases
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Assessment of density functional theory to calculate the phase transition pressure of ice
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The P – V – T equation of state of D 2 O ice VI determined by neutron powder diffraction in the range 0 < P < 2.6 GPa and 120 < T < 330 K, and the isothermal equation of state of D 2 O ice VII from 2 to 7 GPa at room temperature
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May 2012 |
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On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
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August 2020 |
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Prediction of properties from first principles with quantitative accuracy: six representative ice phases
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Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms
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Further Validation of Quantum Crystallography Approaches
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The ORCA quantum chemistry program package
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Origin of the low-temperature endotherm of acid-doped ice VI: new hydrogen-ordered phase of ice or deep glassy states?
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Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules
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On Building a Data Bank of Transferable Experimental Electron Density Parameters Applicable to Polypeptides
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Phase diagram of H2O: Thermodynamic functions of the phase transitions of high-pressure ices
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Transferability of deformation densities among related molecules: atomic multipole parameters from perylene for improved estimation of molecular vibrations in naphthalene and anthracene
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