Introduction Jiri Klimes Research Members Theses available Teaching Publications
Publications

Researcher ID: D-8926-2011

ORCID: 0000-0003-4969-1343

arXiv (not all papers): arXiv papers

35) M. Modrzejewski, S. Yourdkhani, and J. Klimes
Random Phase Approximation Applied to Many-Body Noncovalent Systems,
J. Chem. Theory Comput. 16, 427-442 (2020)
[link] [arXiv] [SI.zip]

34) J. Klimes and D. P. Tew
Efficient and accurate description of adsorption in zeolites,
J. Chem. Phys. 151, 234108 (2019)
Selected as Editor's Pick, part of JCP Emerging Investigators Special Collection
[link] [arXiv] [supplement.tar]

33) M. Rubes, M. Trachta, E. Koudelkova, R. Bulanek, J. Klimes, P. Nachtigall, and O. Bludsky
The temperature dependence of carbon monoxide adsorption on a high-silica H-FER zeolite,
J. Phys. Chem. C 122, 26088 (2018)
[link]

32) M. Grumet, P. Liu, M. Kaltak, J. Klimes, and G. Kresse,
Beyond the quasiparticle approximation: Fully self-consistent GW calculations,
Phys. Rev. B, 98, 155143 (2018)
Selected as "Editor's suggestion".
[link] [arXiv]

31) A. Zen, J. G. Brandenburg, J. Klimes, A. Tkatchenko, D. Alfe, and A. Michaelides,
Fast and accurate quantum Monte Carlo for molecular crystals,
Proc. Natl. Acad. Sci. U. S. A. 115, 1724 (2018)
[link]

30) E. Skorepova, D. Bim, M. Husak, J. Klimes, A. Chatziadi, L. Ridvan, T. Boleslavska, J. Beranek, P. Sebek, and L. Rulisek,
Increase in solubility of poorly-ionizable pharmaceuticals by salt formation: A case of agomelatine sulfonates,
Cryst. Growth Des. 17, 5283 (2017)
[link]

29) P. Liu, M. Kaltak, J. Klimes, and G. Kresse,
Cubic scaling GW: towards fast quasiparticle calculations,
Phys. Rev. B, 94, 165109 (2016)
Selected as "Editor's suggestion".
[link][arXiv]

28) J. Klimes,
Lattice energies of molecular solids from the random phase approximation with singles corrections,
J. Chem. Phys. 145, 094506 (2016)
[link][arXiv]

27) J. Klimes, M. Kaltak, E. Maggio, and G. Kresse,
Singles energy contributions in solids,
J. Chem. Phys. 143, 102816 (2015)
[link][arXiv]

26) C. M. Fang, W. F. Li, R. S. Koster, J. Klimes, A. van Blaaderen, and M. A. van Huis,
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,
Phys. Chem. Chem. Phys. 17, 365 (2015)
[link]

25) P. Lazar, J. Granatier, J. Klimes, P. Hobza, and M. Otyepka,
The nature of bonding and electronic properties of graphene and benzene with iridium adatoms,
Phys. Chem. Chem. Phys. 16, 20818 (2014)
[link]

24) J. Klimes, M. Kaltak, and G. Kresse,
Predictive GW calculations using plane waves and pseudopotentials,
Phys. Rev. B 90, 075125 (2014).
Selected as "Editor's suggestion".
[link][arXiv]

23) M. Kaltak, J. Klimes, and G. Kresse,
A cubic scaling algorithm for the random phase approximation: Selfinterstitials and vacancies in Si ,
Phys. Rev. B 90, 054115 (2014).
[link]

22) M. Kaltak, J. Klimes, and G. Kresse,
Low scaling algorithms for the random phase approximation: Imaginary time and Laplace transformations,
J. Chem. Theo. Comput. 10, 2498 (2014).
[link]

21) E. R. M. Davidson, J. Klimes, D. Alfe, and A. Michaelides,
Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene,
ACS Nano 8, 9905 (2014).
[link]

20) M. Macher, J. Klimes, C. Franchini, and G. Kresse,
The random phase approximation applied to ice,
J. Chem. Phys. 140, 084502 (2014).
[link][arXiv]

19) J. Klimes and G. Kresse,
Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation,
J. Chem. Phys. 140, 054516 (2014).
[link][arXiv]

18) J. Klimes, D. R. Bowler, and A. Michaelides,
Understanding the role of ions and water molecules in the NaCl dissolution process,
J. Chem. Phys. 139, 234702 (2013).
[link][arXiv]

17) B. Santra, J. Klimes, A. Tkatchenko, D. Alfe, B. Slater, A. Michaelides, R. Car, and M. Scheffler,
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures,
J. Chem. Phys. 139, 154702 (2013).
[link][arXiv]

16) L. Schimka, R. Gaudoin, J. Klimes, M. Marsman, and G. Kresse,
Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results,
Phys. Rev. B 87, 214102 (2013).
[link]

15) J. Carrasco, J. Klimes, and A. Michaelides,
The role of van der Waals forces for water adsorption on metals,
J. Chem. Phys. 138, 024708 (2013).
[link][arXiv]

14) G. Graziano, J. Klimes, F. Fernandez-Alonso, and A. Michaelides,
Improved description of soft layered materials with van der Waals density functional theory,
J. Phys.: Cond. Mat. 24, 424216 (2012).
[link]

13) J. Klimes and A. Michaelides,
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory,
J. Chem. Phys. 137, 120901 (2012).
[link][arXiv]

12) X. Li, J. Feng, E. Wang, S. Meng, J. Klimes, and A. Michaelides,
Influence of water on the electronic structure of metal supported graphene: Insight from van der Waals density functional theory,
Phys. Rev. B 85, 085425 (2012).
[link]

11) F. Mittendorfer, A. Garhofer, J. Redinger, J. Klimes, J. Harl, and G. Kresse,
Graphene on Ni(111): Strong interaction and weak adsorption,
Phys. Rev. B 84, 201401(R) (2011).
[link]

10) Z. Raza, D. Alfe, C. G. Salzmann, J. Klimes, A. Michaelides, and B. Slater,
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase --- XIc,
Phys. Chem. Chem. Phys. 13, 19788 (2011).
[link]

9) B. Santra, J. Klimes, D. Alfe, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler,
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures,
Phys. Rev. Lett. 107, 185701 (2011).
[link][arXiv]

8) X. L. Hu, J. Carrasco, J. Klimes, and A. Michaelides,
Trends in water monomer adsorption and dissociation on flat insulating surfaces,
Phys. Chem. Chem. Phys. 13, 12447 (2011).
[link]

7) J. Klimes, D. R. Bowler, and A. Michaelides,
Van der Waals density functionals applied to solids,
Phys. Rev. B 83, 195131 (2011).
[link][arXiv]

6) M. S. Dyer, A. Robin, S. Haq, R. Raval, M. Persson, and J. Klimes,
Understanding the interaction of the porphyrin macrocycle to reactive metal substrates: Structure, bonding, and adatom capture,
ACS Nano 5, 1831 (2011).
[link]

5) J. Carrasco, B. Santra, J. Klimes, and A. Michaelides,
To wet or not to wet? Dispersion forces tip the balance for water-ice on metals,
Phys. Rev. Lett. 106, 026101 (2011).
[link][arXiv]

4) X. L. Hu, J. Klimes, and A. Michaelides,
Proton transfer in adsorbed water dimers,
Phys. Chem. Chem. Phys. 12, 3953 (2010).
[link]

3) J. Klimes, D. R. Bowler, and A. Michaelides,
Chemical accuracy for the van der Waals density functional,
J. Phys.: Cond. Mat. 22, 022201 (2010).
Selected as one of the ``Highlights of 2010" articles in J. Phys.: Cond. Mat.
[link][arXiv]

2) J. Klimes, D. R. Bowler, and A. Michaelides,
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes,
J. Phys.: Cond. Mat., 22, 074203 (2010).
[link]

1) C. Benesch, M. Cizek, J. Klimes, I. Kondov, M. Thoss, and W. Domcke,
Vibronic effects in single molecule conductance: First-principles description and application to benezenealkanethiolates between gold electrodes,
J. Phys. Chem. C 112, 9880 (2008).
[link][arXiv]