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Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2016) Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm–1 Is in Near-Quantitative Agreement with Experiment. The Journal of Physical Chemistry B, 120 (10). 2824-2828 doi:10.1021/acs.jpcb.6b01722

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Reference TypeJournal (article/letter/editorial)
TitleQuantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm–1 Is in Near-Quantitative Agreement with Experiment
JournalThe Journal of Physical Chemistry B
AuthorsLiu, HanchaoAuthor
Wang, YiminAuthor
Bowman, Joel M.Author
Year2016 (March 17)Volume120
Issue10
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.6b01722Search in ResearchGate
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Mindat Ref. ID3886250Long-form Identifiermindat:1:5:3886250:4
GUID0
Full ReferenceLiu, Hanchao, Wang, Yimin, Bowman, Joel M. (2016) Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm–1 Is in Near-Quantitative Agreement with Experiment. The Journal of Physical Chemistry B, 120 (10). 2824-2828 doi:10.1021/acs.jpcb.6b01722
Plain TextLiu, Hanchao, Wang, Yimin, Bowman, Joel M. (2016) Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm–1 Is in Near-Quantitative Agreement with Experiment. The Journal of Physical Chemistry B, 120 (10). 2824-2828 doi:10.1021/acs.jpcb.6b01722
In(2016, March) The Journal of Physical Chemistry B Vol. 120 (10) American Chemical Society (ACS)

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Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2014) Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih. The Journal of Physical Chemistry B, 118 (49). 14124-14131 doi:10.1021/jp5061182
Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2013) Vibrational Analysis of an Ice Ih Model from 0 to 4000 cm–1 Using the Ab Initio WHBB Potential Energy Surface. The Journal of Physical Chemistry B, 117 (34). 10046-10052 doi:10.1021/jp405865c
Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2016) Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water. The Journal of Physical Chemistry B, 120 (8). 1735-1742 doi:10.1021/acs.jpcb.5b09213
Wang, Yimin, Bowman, Joel M. (2013) IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement. The Journal of Physical Chemistry Letters, 4 (7). 1104-1108 doi:10.1021/jz400414a
Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2015) Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment. The Journal of Chemical Physics, 142 (19). 194502pp. doi:10.1063/1.4921045
Bowman, Joel M., Wang, Yimin, Liu, Hanchao, Mancini, John S. (2015) Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates. The Journal of Physical Chemistry Letters, 6 (3). 366-373 doi:10.1021/jz502196f
Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2012) Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces. The Journal of Physical Chemistry Letters, 3 (24). 3671-3676 doi:10.1021/jz3016777
Qu, Chen, Bowman, Joel M. (2016) Ab Initio, Embedded Local-Monomer Calculations of Methane Vibrational Energies in Clathrate Hydrates. The Journal of Physical Chemistry C, 120 (6). 3167-3175 doi:10.1021/acs.jpcc.5b11117
De Marco, Luigi, Carpenter, William, Liu, Hanchao, Biswas, Rajib, Bowman, Joel M., Tokmakoff, Andrei (2016) Differences in the Vibrational Dynamics of H2O and D2O: Observation of Symmetric and Antisymmetric Stretching Vibrations in Heavy Water. The Journal of Physical Chemistry Letters, 7 (10). 1769-1774 doi:10.1021/acs.jpclett.6b00668
Wang, Yimin, Bowman, Joel M. (2015) Bend Excitation Is Predicted to Greatly Accelerate Isomerization of trans-Hydroxymethylene to Formaldehyde in the Deep Tunneling Region. The Journal of Physical Chemistry Letters, 6 (1). 124-128 doi:10.1021/jz5022944
Liu, Hanchao, Wang, Yimin, Bowman, Joel M. (2014) Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih. Journal Of The American Chemical Society, 136 (16) 5888-5891 doi:10.1021/ja501986t
 
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