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List of works by Jiří Klimeš

A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.

scientific article published on 3 February 2010

Chemical accuracy for the van der Waals density functional

scientific article published on 10 December 2009

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

scientific article published on 17 October 2014

Efficient and accurate description of adsorption in zeolites

scientific article published on 01 December 2019

Improved description of soft layered materials with van der Waals density functional theory

scientific article published on 03 October 2012

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation. ⬇️

scientific article

Lattice energies of molecular solids from the random phase approximation with singles corrections. ⬇️

scientific article

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

scientific article published on 13 May 2014

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

scientific article

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.

scientific article published on September 2012

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

scientific article (publication date: 2011)

Proton transfer in adsorbed water dimers

scientific article published on 25 February 2010

Random Phase Approximation Applied to Many-Body Noncovalent Systems

scientific article published on 05 December 2019

Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage

scientific article published on 15 January 2021

Singles correlation energy contributions in solids. ⬇️

scientific article published in September 2015

The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations.

scientific article published in January 2015

The nature of bonding and electronic properties of graphene and benzene with iridium adatoms

scientific article published on 28 August 2014

The random phase approximation applied to ice. ⬇️

scientific article

The role of van der Waals forces in water adsorption on metals

scientific article published on 01 January 2013

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

scientific article published in Physical Review Letters

Trends in water monomer adsorption and dissociation on flat insulating surfaces.

scientific article

Understanding the interaction of the porphyrin macrocycle to reactive metal substrates: structure, bonding, and adatom capture

scientific article published on 15 February 2011

Understanding the role of ions and water molecules in the NaCl dissolution process.

scientific article

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