Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate

QR Code

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate

Bibliographic Details
Main Authors:	Carter, Damien, Rohl, Andrew
Format:	Journal Article
Published:	American Chemical Society 2011
Online Access:	http://hdl.handle.net/20.500.11937/39884

Similar Items

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies
by: Carter, Damien, et al.
Published: (2007)

Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface
by: Carter, Damien, et al.
Published: (2014)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)

Experimental and Computational Studies of Incorporation of Cyano Transition Metal Complexes in Potassium Chloride Crystals
by: Carter, Damien, et al.
Published: (2003)

The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations
by: Mei, Y., et al.
Published: (2018)

An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures
by: Ogden, Mark, et al.
Published: (2001)

An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures
by: Ogden, Mark, et al.
Published: (2001)

An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)

Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational MethodCombined with Dynamic Simulations
by: Heady, L., et al.
Published: (2006)

Dynamics of a prototype alkali-hydrogen-halide exchange reaction on an ab initio potential-energy surface
by: Ibrahim Ali , Noorbatcha
Published: (1984)

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations
by: Wood, P., et al.
Published: (2008)

Calculated structures and energies of molecular crystals using dispersion corrected density functionals
by: Carter, Damien, et al.
Published: (2014)

The lowest-lying excited singlet and triplet electronic states of propanal: An ab initio molecular orbital investigation of the potential energy surfaces
by: Buntine, Mark, et al.
Published: (2004)

Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics
by: Abrikosov, I., et al.
Published: (2013)

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)

Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface
by: Chen, J., et al.
Published: (2014)

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
by: Carter, Damien, et al.
Published: (2014)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface
by: Carter, Damien, et al.
Published: (2014)

Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1982)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics
by: Raiteri, Paolo, et al.
Published: (2020)

Ab-initio protein structure prediction of Leucosporidium antarcticum antifreeze proteins using I-TASSER simulations
by: Abdul Rahman, Mohd Basyaruddin, et al.
Published: (2008)

Input and selected output files for simulations of sunset yellow dimers
by: Carter, Damien, et al.
Published: (2014)

Harmony search algorithms for ab initio protein tertiary structure prediction.
by: Rub, Mohammed Said Saleh Abual
Published: (2011)

CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)