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List of works by Rustam Z Khaliullin

A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2.

scientific article published in September 2005

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

scientific article

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

scientific article published in May 2008

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

scientific article published on 01 June 2018

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

scientific article published on 10 September 2018

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

scientific article published on 26 September 2013

Electron donation in the water-water hydrogen bond

scientific article

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

scientific article published in Nature Communications

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

scientific article published on 07 December 2018

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

scientific article published on 19 April 2008

Light-enabled metal-free pinacol coupling by hydrazine

scientific article published on 11 October 2019

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

scientific article published on 10 April 2019

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

scientific article published on 13 March 2012

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

scientific article published on 09 August 2013

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

scientific article published on 19 February 2014

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

scientific article published on 24 July 2011

Redox-Triggered Disassembly of Nanosized Liposomes Containing Ferrocene-Appended Amphiphiles

scientific article published on 12 April 2019

Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation

scientific article

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

scholarly article

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

scientific article published on 27 July 2007

Variable-Metric Localization of Occupied and Virtual Orbitals

scientific article published on 09 August 2021

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