New observations on hydrogen bonding in ice by density functional theory simulations

By Peng Zhang   Yang Liu   Hui Yu   Sheng-Hao Han   Ying-Bo Lü   Mao-Shui Lü   Wei-Yan Cong  

Chinese Physics B, Vol. 23, Iss. 2, 2014-02 ,pp. : 26103-26106

IOP Publishing

Access to resources Recommend Favorite

Hydrogen trapping in MAX phase Ti₃SiC₂: Insight from chemical bonding by density functional theory

By Zhang H. F.   Ren X. L.   Zhang J. Y.   Huang J.   Xu C. H.   Du A. J.   Wang Y. X.  

EPL (EUROPHYSICS LETTERS), Vol. 118, Iss. 4, 2017-07 ,pp. : 47002-47002

Edp Sciences

Access to resources Recommend Favorite

Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (1 0 1)-water interface and its relation to dissolution as a function of solution pH and ionic strength

By DelloStritto M J   Kubicki J   Sofo J O  

Journal of Physics: Condensed Matter, Vol. 26, Iss. 24, 2014-06 ,pp. : 244101-244111

IOP Publishing

Access to resources Recommend Favorite

The LEDO expansion for diatomic overlap densities: application to the density functional theory of molecules

By Kollmar Christian   Hess Bernd A.  

Molecular Physics, Vol. 100, Iss. 12, 2002-06 ,pp. : 1945-1955

Taylor & Francis Ltd

Access to resources Recommend Favorite

The Vibrational Spectra of Bactericide molecules: Terahertz Spectroscopy and Density Functional Theory Calculations

By  

Journal of Physics: Conference Series , Vol. 276, Iss. 1, 2011-02 ,pp. : 1407-1413

IOP Publishing

Access to resources Recommend Favorite