Khaliullin RZ - Search Results

1

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J. Kühne TD, et al. Among authors: khaliullin rz. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235

2

Microscopic origins of the anomalous melting behavior of sodium under high pressure.

Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Eshet H, et al. Among authors: khaliullin rz. Phys Rev Lett. 2012 Mar 16;108(11):115701. doi: 10.1103/PhysRevLett.108.115701. Epub 2012 Mar 13. Phys Rev Lett. 2012. PMID: 22540486 Free article.

3

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water.

Kühne TD, Khaliullin RZ. Kühne TD, et al. Among authors: khaliullin rz. Nat Commun. 2013;4:1450. doi: 10.1038/ncomms2459. Nat Commun. 2013. PMID: 23385594 Free article.

4

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.

Khaliullin RZ, Kühne TD. Khaliullin RZ, et al. Phys Chem Chem Phys. 2013 Oct 14;15(38):15746-66. doi: 10.1039/c3cp51039e. Epub 2013 Aug 9. Phys Chem Chem Phys. 2013. PMID: 23928575

5

Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water.

Kühne TD, Khaliullin RZ. Kühne TD, et al. Among authors: khaliullin rz. J Am Chem Soc. 2014 Mar 5;136(9):3395-9. doi: 10.1021/ja411161a. Epub 2014 Feb 19. J Am Chem Soc. 2014. PMID: 24521433

6

On the role of interfacial hydrogen bonds in "on-water" catalysis.

Karhan K, Khaliullin RZ, Kühne TD. Karhan K, et al. Among authors: khaliullin rz. J Chem Phys. 2014 Dec 14;141(22):22D528. doi: 10.1063/1.4902537. J Chem Phys. 2014. PMID: 25494799

7

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments.

Elgabarty H, Khaliullin RZ, Kühne TD. Elgabarty H, et al. Among authors: khaliullin rz. Nat Commun. 2015 Sep 15;6:8318. doi: 10.1038/ncomms9318. Nat Commun. 2015. PMID: 26370179 Free PMC article.

8

Efficient Linear-Scaling Density Functional Theory for Molecular Systems.

Khaliullin RZ, VandeVondele J, Hutter J. Khaliullin RZ, et al. J Chem Theory Comput. 2013 Oct 8;9(10):4421-7. doi: 10.1021/ct400595k. Epub 2013 Sep 26. J Chem Theory Comput. 2013. PMID: 26589159

9

Communication: Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems.

Scheiber H, Shi Y, Khaliullin RZ. Scheiber H, et al. Among authors: khaliullin rz. J Chem Phys. 2018 Jun 21;148(23):231103. doi: 10.1063/1.5029939. J Chem Phys. 2018. PMID: 29935517

10

Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions.

Staub R, Iannuzzi M, Khaliullin RZ, Steinmann SN. Staub R, et al. Among authors: khaliullin rz. J Chem Theory Comput. 2019 Jan 8;15(1):265-275. doi: 10.1021/acs.jctc.8b00957. Epub 2018 Dec 7. J Chem Theory Comput. 2019. PMID: 30462497

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