Rustam Z. Khaliullin

发表

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

Christian Plessl, Alfio Lazzaro, Joost VandeVondele, 2020, The Journal of chemical physics.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

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

Rustam Z. Khaliullin, Michele Parrinello, Jörg Behler, 2010 .

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

Rustam Z. Khaliullin, Thomas D. Kühne, Hossam Elgabarty, 2015, Nature Communications.

A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania, and zirconia

Rustam Z. Khaliullin, Alexis T. Bell, A. Bell, 2002 .

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials

Rustam Z. Khaliullin, Markus Antonietti, Thomas D. Kühne, 2020, Scientific Reports.

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

Rustam Z. Khaliullin, Chao Zhang, Leonardo Guidoni, 2013 .

Ab initio quality neural-network potential for sodium

Thomas D. Kuhne, Rustam Z. Khaliullin, Michele Parrinello, 2010, 1002.2879.

Direct unconstrained variable-metric localization of one-electron orbitals.

Rustam Z. Khaliullin, R. Z. Khaliullin, Ziling Luo, 2020, Journal of chemical theory and computation.

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

Rustam Z. Khaliullin, Thomas D. Kühne, R. Z. Khaliullin, 2014, Journal of the American Chemical Society.

Adatoms in the Surface-Confined Ullmann Coupling of Phenyl Groups.

Rustam Z. Khaliullin, Zhenzhe Zhang, R. Z. Khaliullin, 2021, The journal of physical chemistry letters.

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

Rustam Z. Khaliullin, J. Behler, M. Parrinello, 2011, Nature materials.

Rustam Z. Khaliullin, Yousung Jung, R. Z. Khaliullin, 2022, Journal of the American Chemical Society.

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

Rustam Z. Khaliullin, R. Z. Khaliullin, T. Kühne, 2013, Nature Communications.

Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water.

Rustam Z. Khaliullin, Yousung Jung, Rustam Z Khaliullin, 2019, The journal of physical chemistry letters.

Electron donation in the water-water hydrogen bond.

Rustam Z. Khaliullin, M. Head‐Gordon, A. Bell, 2009, Chemistry.

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.

Rustam Z. Khaliullin, Martin Head-Gordon, Alexis T Bell, 2007, The journal of physical chemistry. A.

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

Rustam Z. Khaliullin, Rustam Z Khaliullin, R. Z. Khaliullin, 2013, Physical chemistry chemical physics : PCCP.

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

Rustam Z. Khaliullin, Martin Head-Gordon, Alexis T Bell, 2008, The Journal of chemical physics.

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

Rustam Z. Khaliullin, Martin Head-Gordon, Alexis T Bell, 2006, The Journal of chemical physics.

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

Rustam Z. Khaliullin, Michele Parrinello, Jörg Behler, 2011, Physical review letters.

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

Rustam Z. Khaliullin, Rustam Z Khaliullin, Yifei Shi, 2018, The journal of physical chemistry. A.

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

Rustam Z. Khaliullin, Alice Shoshana Jakobovits, T. Laino, 2020, The Journal of chemical physics.

Recent achievements in ab initio modelling of liquid water

Rustam Z. Khaliullin, R. Z. Khaliullin, T. Kuhne, 2013, 1303.2067.

Photocatalytic Methylation of Nonactivated sp3 and sp2 C–H Bonds Using Methanol on GaN

Rustam Z. Khaliullin, Z. Mi, Chao‐Jun Li, 2020 .

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

Marcella Iannuzzi, Rustam Z. Khaliullin, Stephan N Steinmann, 2018, Journal of chemical theory and computation.

Light-driven transition-metal-free direct decarbonylation of unstrained diaryl ketones via a dual C–C bond cleavage

Rustam Z. Khaliullin, R. Z. Khaliullin, Dawei Cao, 2022, Nature Communications.

Unraveling the Origins of Strong and Reversible Chemisorption of Carbon Dioxide in a Green Metal–Organic Framework

Rustam Z. Khaliullin, R. Z. Khaliullin, Hanh D M Pham, 2021, The Journal of Physical Chemistry C.

Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study.

Rustam Z. Khaliullin, M. Head‐Gordon, R. Z. Khaliullin, 2008, Inorganic chemistry.

Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes

Rustam Z. Khaliullin, M. Head‐Gordon, R. Z. Khaliullin, 2007, Proceedings of the National Academy of Sciences.

Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes.

Rustam Z. Khaliullin, M. Head‐Gordon, Erika A Cobar, 2006, Proceedings of the National Academy of Sciences of the United States of America.