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Items: 23

1.

An ultralow-density porous ice with the largest internal cavity identified in the water phase diagram.

Liu Y, Huang Y, Zhu C, Li H, Zhao J, Wang L, Ojamäe L, Francisco JS, Zeng XC.

Proc Natl Acad Sci U S A. 2019 Jun 25;116(26):12684-12691. doi: 10.1073/pnas.1900739116. Epub 2019 Jun 10.

PMID:
31182582
2.

Clathrate ice sL: a new crystalline phase of ice with ultralow density predicted by first-principles phase diagram computations.

Liu Y, Ojamäe L.

Phys Chem Chem Phys. 2018 Mar 28;20(12):8333-8340. doi: 10.1039/c8cp00699g. Epub 2018 Mar 13.

PMID:
29533403
3.

Growth Mechanism of SiC CVD: Surface Etching by H2, H Atoms, and HCl.

Sukkaew P, Danielsson Ö, Ojamäe L.

J Phys Chem A. 2018 Mar 8;122(9):2503-2512. doi: 10.1021/acs.jpca.7b10800. Epub 2018 Feb 22.

4.

Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods.

Liu Y, Ojamäe L.

J Phys Chem B. 2016 Oct 27;120(42):11043-11051. doi: 10.1021/acs.jpcb.6b07001. Epub 2016 Oct 12.

5.

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.

Cisneros GA, Wikfeldt KT, Ojamäe L, Lu J, Xu Y, Torabifard H, Bartók AP, Csányi G, Molinero V, Paesani F.

Chem Rev. 2016 Jul 13;116(13):7501-28. doi: 10.1021/acs.chemrev.5b00644. Epub 2016 May 17. Review.

6.

C-C stretching Raman spectra and stabilities of hydrocarbon molecules in natural gas hydrates: a quantum chemical study.

Liu Y, Ojamäe L.

J Phys Chem A. 2014 Dec 11;118(49):11641-51. doi: 10.1021/jp510118p. Epub 2014 Nov 26.

7.

Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations.

Liu Y, Ojamäe L.

J Mol Model. 2014 Jun;20(6):2281. doi: 10.1007/s00894-014-2281-x. Epub 2014 May 16.

8.

Crystalline ice: Amorphous on the surface.

Ojamäe L.

Nat Mater. 2011 Sep 23;10(10):725-6. doi: 10.1038/nmat3129. No abstract available.

PMID:
21941266
9.
10.

A theoretical study of water equilibria: the cluster distribution versus temperature and pressure for (H2O)n, n = 1-60, and ice.

Lenz A, Ojamäe L.

J Chem Phys. 2009 Oct 7;131(13):134302. doi: 10.1063/1.3239474.

PMID:
19814548
11.

The inhomogeneous structure of water at ambient conditions.

Huang C, Wikfeldt KT, Tokushima T, Nordlund D, Harada Y, Bergmann U, Niebuhr M, Weiss TM, Horikawa Y, Leetmaa M, Ljungberg MP, Takahashi O, Lenz A, Ojamäe L, Lyubartsev AP, Shin S, Pettersson LG, Nilsson A.

Proc Natl Acad Sci U S A. 2009 Sep 8;106(36):15214-8. doi: 10.1073/pnas.0904743106. Epub 2009 Aug 13.

14.

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions.

Knight C, Singer SJ, Kuo JL, Hirsch TK, Ojamäe L, Klein ML.

Phys Rev E Stat Nonlin Soft Matter Phys. 2006 May;73(5 Pt 2):056113. Epub 2006 May 16.

PMID:
16803004
15.

The local structure of protonated water from x-ray absorption and density functional theory.

Cavalleri M, Näslund LA, Edwards DC, Wernet P, Ogasawara H, Myneni S, Ojamäe L, Odelius M, Nilsson A, Pettersson LG.

J Chem Phys. 2006 May 21;124(19):194508.

PMID:
16729826
16.

IR and quantum-chemical studies of carboxylic acid and glycine adsorption on rutile TiO2 nanoparticles.

Ojamäe L, Aulin C, Pedersen H, Käll PO.

J Colloid Interface Sci. 2006 Apr 1;296(1):71-8. Epub 2005 Sep 12.

PMID:
16165144
17.

The electronic structure of free water clusters probed by Auger electron spectroscopy.

Ohrwall G, Fink RF, Tchaplyguine M, Ojamäe L, Lundwall M, Marinho RR, Naves de Brito A, Sorensen SL, Gisselbrecht M, Feifel R, Rander T, Lindblad A, Schulz J, Saethre LJ, Mårtensson N, Svensson S, Björneholm O.

J Chem Phys. 2005 Aug 1;123(5):054310.

PMID:
16108642
18.

Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions.

Singer SJ, Kuo JL, Hirsch TK, Knight C, Ojamäe L, Klein ML.

Phys Rev Lett. 2005 Apr 8;94(13):135701. Epub 2005 Apr 7.

PMID:
15904003
19.

Comment on "Energetics of hydrogen bond network rearrangements in liquid water".

Nilsson A, Wernet P, Nordlund D, Bergmann U, Cavalleri M, Odelius M, Ogasawara H, Näslund LA, Hirsch TK, Ojamäe L, Glatzel P, Pettersson LG.

Science. 2005 May 6;308(5723):793; author reply 793. No abstract available.

21.

The structure of the first coordination shell in liquid water.

Wernet P, Nordlund D, Bergmann U, Cavalleri M, Odelius M, Ogasawara H, Näslund LA, Hirsch TK, Ojamäe L, Glatzel P, Pettersson LG, Nilsson A.

Science. 2004 May 14;304(5673):995-9. Epub 2004 Apr 1.

22.

An investigation of H-atom positions in sulfuric acid crystal structures.

Hirsch TK, Ojamäe L.

Acta Crystallogr B. 2004 Apr;60(Pt 2):179-83. Epub 2004 Mar 18.

PMID:
15017090
23.

Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort.

Pettersson LG, Nilsson A, Myneni S, Luo Y, Nyberg M, Cavalleri M, Ojamäe L, Näslund LA, Ogasawara H, Odelius M, Pelmenschikov A.

J Synchrotron Radiat. 2001 Mar 1;8(Pt 2):136-40.

PMID:
11512711

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