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

46) S. Yourdkhani and J. Klimes
Using non-covalent interactions to test precision of projector-augmented wave data sets,
J. Chem. Theory Comput. 19, 8871 (2023)
[link][arXiv]

45) S. Ullah, S. Jensen, Y. Liu, K. Tan, H. Drake, G. Zhang, J. Huang, J. Klimes, D. M. Driscoll, R. P. Hermann, H. C. Zhou, J. Li, and T. Thonhauser
Magnetically induced binary ferrocent with oxidized iron,
J. Am. Chem. Soc. 145, 18029 (2023)
[link]

44) Pham N. K., M. Modrzejewski, and J. Klimes
Assessment of random phase approximation and second-order Moller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene,
J. Chem. Phys. 158, 144119 (2023)
[link]

43) S. Li, K. Liu, J. Klimes, and J. Chen
Understanding the wetting of transition metal dichalcogenides from an ab initio perspective,
Phys. Rev. Res. 5, 023018 (2023)
[link]

i) J. Klimeš
Molekulární krystaly v počítači,
Vesmír 101, 549 (2022)
[link]

42) M. Hušák, Š. Šajbanová, J. Klimeš, and A. Jegorov
The potential of dispersion-corrected density functional theory calculations for distinguishing between salts and cocrystals,
Acta Cryst. B78, 781-788 (2022)
[link]

41) P. Klein, J. Dedecek, H. M. Thomas, S. R. Whittleton, J. Klimes, J. Brus, L. Kobera, D. L. Bryce, and S. Sklenak
NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in Ferrierites,
J. Phys. Chem. C 126, 10686 (2022)
[link]

40) H.-T. Chin, J. Klimes, I-F. Hu, D.-R. Chen, H.-T. Nguyen, T.-W. Chen, S.-W. Ma, M. Hofmann, C.-T. Liang, and Y.-P. Hsieh
Ferroelectric 2D ice under graphene confinement,
Nat. Commun. 12, 6291 (2021)
[link] [PubMed]

39) J. Hofierka and J. Klimes
Binding energies of molecular solids from fragment and periodic approaches,
Electron. Struct. 3, 034010 (2021)
[link] [arXiv] [Data]

38) M. Modrzejewski, S. Yourdkhani, S. Smiga, and J. Klimes
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage,
J. Chem. Theory Comput. 17, 804-817 (2021)
[link] [arXiv] [Data and script on github]

37) V. Marakatti, J. Klimes, P. Kasinathan, K. Sorathia, D. Tew, and E. M. Gaigneaux
Insights on Hydrogen Bond assisted Solvent Selection in Certain Acid-Base Heterogeneous Catalysis through Acceptor and Donor Number,
Catal. Sci. Technol. 11, 1345-1357 (2021)
[link]

36) T. Verhagen, J. Klimes, B. Pacakova, M. Kalbac, and J. Vejpravova
Anomalous Freezing of Low-Dimensional Water Confined in Graphene Nanowrinkles,
ACS Nano 14, 15587 (2020)
[link] [arXiv]

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]

Posters

1) J. Hofierka, J. Klimes
Understanding precision of binding energies of molecules and molecular solids,
Workshop on Precision Quantification in DFT.
[Poster]

2) K. N. Pham, M. Modrzejewski, J. Klimes
Assessment of random phase approximation with different exchange-correlation functionals for description of binding energies of molecular solids Intermolecular interactions and properties of gases, liquids, and solids, Graz 2023
[Poster]