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1

Nucleation mechanism for the direct graphite-to-diamond phase transition

Khaliullin, Rustam Z., Eshet, Hagai, Kühne, Thomas D., Behler, Jörg, Parrinello, Michele

Journal:

Nature Materials

Year:

2011

Language:

english

File:

PDF, 806 KB

english, 2011

2

Ab initio quality neural-network potential for sodium

Eshet, Hagai, Khaliullin, Rustam Z., Kühne, Thomas D., Behler, Jörg, Parrinello, Michele

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 237 KB

english, 2010

3

Redox-triggered disassembly of nanosized liposomes containing ferrocene-appended amphiphiles

Odette, William Luke, Payne, Nicholas Austin, Khaliullin, Rustam Z., Mauzeroll, Janine

Journal:

Year:

2019

Language:

english

File:

PDF, 709 KB

english, 2019

4

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

KÃ¼hne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., SchÃ¼tt, Ole, Schiffmann, Florian, Golze, Dorothe

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 4.66 MB

2020

5

Electron Donation in the Water–Water Hydrogen Bond

Rustam Z. Khaliullin, Alexis T. Bell, Martin Head-Gordon

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 327 KB

english, 2009

6

Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme

Rustam Z. Khaliullin, Martin Head-Gordon, Alexis T. Bell

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 85 KB

english, 2006

7

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

Eshet, Hagai, Khaliullin, Rustam, Kühne, Thomas, Behler, Jörg, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 858 KB

english, 2012

8

Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface

Khaliullin, Rustam Z., Eshet, Hagai, Kühne, Thomas D., Behler, Jörg, Parrinello, Michele

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 96 KB

english, 2010

9

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

Kühne, Thomas D., Khaliullin, Rustam Z.

Journal:

Nature Communications

Year:

2013

Language:

english

File:

PDF, 354 KB

english, 2013

10

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

Khaliullin, Rustam Z., Cobar, Erika A., Lochan, Rohini C., Bell, Alexis T., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 986 KB

english, 2007

11

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

Khaliullin, Rustam Z., Kühne, Thomas D.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.38 MB

english, 2013

12

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

Khaliullin, Rustam Z., VandeVondele, Joost, Hutter, Jürg

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 458 KB

english, 2013

13

A Density Functional Theory Study of the Mechanism of Free Radical Generation in the System Vanadate/PCA/H 2 O 2

Khaliullin, Rustam Z., Bell, Alexis T., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 278 KB

english, 2005

14

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

Zhang, Chao, Khaliullin, Rustam Z., Bovi, Daniele, Guidoni, Leonardo, Kühne, Thomas D.

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.83 MB

english, 2013

15

An efficient self-consistent field method for large systems of weakly interacting components

Khaliullin, Rustam Z., Head-Gordon, Martin, Bell, Alexis T.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 315 KB

english, 2006

16

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

Kühne, Thomas D., Khaliullin, Rustam Z.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.57 MB

english, 2014

17

A Density Functional Theory Study of the Oxidation of Methanol to Formaldehyde over Vanadia Supported on Silica, Titania, and Zirconia

Khaliullin, Rustam Z., Bell, Alexis T.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

18

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

Khaliullin, Rustam Z., Bell, Alexis T., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.42 MB

english, 2008

19

An Experimental and Density Functional Theory Study of the Interactions of CH 4 with H−ZSM-5

Khaliullin, Rustam Z., Bell, Alexis T., Kazansky, Vladimir B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 323 KB

english, 2001

20

Interaction of Molecular Hydrogen with Open Transition Metal Centers for Enhanced Binding in Metal-Organic Frameworks: A Computational Study

Lochan, Rohini C., Khaliullin, Rustam Z., Head-Gordon, Martin

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 1.24 MB

english, 2008

21

Tetraedrisch, wenn flüssig

Dömer, Manuel, Spura, Thomas, Khaliullin, Rustam Z., Kühne, Thomas D.

Journal:

Nachrichten aus der Chemie

Year:

2013

Language:

german

File:

PDF, 1.44 MB

german, 2013

22

Theoretical Study of Solvent Effects on the Thermodynamics of Iron(III) [Tetrakis(pentafluorophenyl)]porphyrin Chloride Dissociation

Khaliullin, Rustam Z., Head-Gordon, Martin, Bell, Alexis T.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 140 KB

english, 2007

23

On the role of interfacial hydrogen bonds in “on-water” catalysis

Karhan, Kristof, Khaliullin, Rustam Z., Kühne, Thomas D.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 940 KB

english, 2014

24

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

Elgabarty, Hossam, Khaliullin, Rustam Z., Kühne, Thomas D.

Journal:

Nature Communications

Year:

2015

Language:

english

File:

PDF, 684 KB

english, 2015

25

Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules

Luo, Ziling, Friščić, Tomislav, Khaliullin, Rustam Z

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.21 MB

english, 2017

26

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

Scheiber, Hayden, Shi, Yifei, Khaliullin, Rustam Z.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.00 MB

english, 2018

27

Contribution of the Covalent Component of the Hydrogen-Bond Network to the Properties of Liquid Water

Shi, Yifei, Scheiber, Hayden Owen, Khaliullin, Rustam Z.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 1.01 MB

english, 2018

28

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

Staub, Ruben, Iannuzzi, Marcella, Khaliullin, Rustam Z., Steinmann, Stephan N.

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.54 MB

english, 2018

29

Low-dimensional Confined Ice Has the Electronic Signature of Liquid Water

Yun, Yonghwan, Khaliullin, Rustam Z., Jung, Yousung

Journal:

The Journal of Physical Chemistry Letters

Year:

2019

Language:

english

File:

PDF, 1.04 MB

english, 2019

30

Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals

Luo, Ziling, Khaliullin, Rustam Z.

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 4.18 MB

2020

31

Stereospecific Epitaxial Growth of Bilayered Porous Molecular Networks

Fang, Yuan, Lindner, Benjamin D., Destoop, Iris, Tsuji, Takashi, Zhang, Zhenzhe, Khaliullin, Rustam Z., Perepichka, Dmitrii F., Tahara, Kazukuni, Feyter, Steven De, Tobe, Yoshito

Journal:

Journal of the American Chemical Society

Year:

2020

File:

PDF, 1.69 MB

2020

32

Photocatalytic methylation of non-activated sp3 and sp2 C-H bonds using methanol on GaN.

Liu, Mingxin, Qiu, Zihang, Tan, Lida, Rashid, Roksana T., Chu, Sheng, Cen, Yunen, Luo, Ziling, Khaliullin, Rustam Z., Mi, Zetian, Li, Chao-Jun

Journal:

Year:

2020

File:

PDF, 605 KB

2020

33

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Sahoo, Sudhir K., Heske, Julian, Azadi, Sam, Zhang, Zhenzhe, Tarakina, NadezdaÂ V., Oschatz, Martin, Khaliullin, Rustam Z., Antonietti, Markus, KÃ¼hne, Thomas D.

Journal:

Scientific Reports

Year:

2020

File:

PDF, 1.63 MB

2020

34

Empowering alcohols as carbonyl surrogates for Grignard-type reactions

Li, Chen-Chen, Wang, Haining, Sim, Malcolm M., Qiu, Zihang, Chen, Zhang-Pei, Khaliullin, Rustam Z., Li, Chao-Jun

Journal:

Nature Communications

Year:

2020

File:

PDF, 720 KB

2020