van der Waals-Corrected Ab Initio Study of Water ... - ACS Publications


Dec 11, 2012 - The interaction between a water–ice bilayer and graphite is investigated by means of standard and van der Waals-corrected density fun...
0 downloads 0 Views 1MB Size

Recommend Documents


Ab Initio Study on the (OCS)2‚CO2 van der Waals Trimers. H. Valde´s and J. A. Sordo*. Laboratorio de Quı´mica Computacional, Departamento de Quı´mica ...

Noam Agmon. Accounts of Chemical Research 2012 45 (1), ... Eli Ruckenstein, Ivan L. Shulgin, and Leonid I. Shulgin. The Journal of Physical Chemistry B 2007 ...

Ab Initio Study of the HF(Χ1 )−H(2S) van der Waals Complex ... and Molecular Biology, University of Vienna, Währingerstrasse 17, AT-1100 Vienna, Austria, and Department of ... Publication Date (Web): July 19, 2001 ... perturbation theory on the b

The Ne(1S)−CN(2Σ+) van der Waals complex, described by Jacobi coordinates (R, ϑ), was studied using the supermolecular and perturbation UHF as well as ...

Mar 22, 2017 - Department of Physics and Astronomy, University of Kansas, Lawrence, ... Department of Energy's National Security Campus, Kansas City, ...

Mar 22, 2017 - Department of Physics and Astronomy, University of Kansas, Lawrence, ... Department of Energy's National Security Campus, Kansas City, ...

Air Force System Command computer centers will be dis cussed below. For now we ... During the period 1955-1962 the master SCF molecule program was developed .... information in a systematic computational fashion with ..... UTS. INTEGRALS COPIEO FROM

Jul 4, 2015 - Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions ... Photochemistry Center, Russian Academy of Sciences, Moscow, Russia, ...

Sep 11, 2015 - Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites. Un-Gi Jong , Chol-Jun Yu , Gum-Chol Ri , Andrew P. McMahon , Nicholas M. Harrison , Piers R. F. Barne

Sep 11, 2015 - School of Energy and Environment, City University of Hong Kong, Kowloon, Hong Kong S.A.R. J. Phys. Chem. C , 2015, 119 (39), ...... Park , N.-G. Organometal Perovskite Light Absorbers toward a 20% Efficiency Low-Cost Solid-State Mesosc