Rustam Z. Khaliullin

Green Chemistry — Poland

Physics and Astronomy · Physical Sciences

26h-index9.8kcitations74works4.12yr avg
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Research Topics

Advanced Chemical Physics Studies(18), Spectroscopy and Quantum Chemical Studies(18), Machine Learning in Materials Science(9), Molecular spectroscopy and chirality(7), Advanced Battery Materials and Technologies(6)

Publications74 total

A Combinatorial Ab Initio Study of Methane Dehydroaromatization Pathways on Wurtzite Gallium Nitride
2025
Ab Initio Insights into the Early Stages of Methane Dehydroaromatization on Gallium Nitride
2025
Ab Initio Insights into the Early Stages of Methane Dehydroaromatization on Gallium Nitride
2025
Structural Control of Band Gap and Polaron Delocalization in 2D Azatriangulene Covalent Organic Frameworks
Journal of the American Chemical Society·2025
Synthesis and Application of a <i>P</i>-Chiral Phosphine Oxide N-Heterocyclic Carbene-Au(I) Catalyst
Organometallics·2025
Dopant synergy vs. competition in codoped Li7La3Zr2O12 garnet solid electrolytes
Solid State Ionics·2025Open Access
The CP2K Program Package Made Simple
arXiv (Cornell University)·2025Open Access
Structural Control of Band Gap and Polaron Delocalization in 2D Azatriangulene Covalent Organic Frameworks
2025Open Access
Mechanisms for Improved Anode Performance in Titanium Niobate via Neodymium Doping
Chemistry of Materials·2025· 2 cited
Direct Unconstrained Optimization of Excited States in Density Functional Theory
Journal of Chemical Theory and Computation·2025· 2 cited
En Route to Direct Cross-Coupling between Carbonyl Derivatives and Allyl Alcohols via Hydrazones
ACS Catalysis·2025· 3 cited
Direct unconstrained optimization of excited states in density functional theory
arXiv (Cornell University)·2025Open Access
Computational design of gallium imides for methane activation
Chemical Communications·2025Open Access
Dopant Synergy vs. Competition in Codoped Li7la3zr2o12 Garnet Solid Electrolytes
SSRN Electronic Journal·2025Open Access
Azatriangulene‐Based Conductive C═C Linked Covalent Organic Frameworks with Near‐Infrared Emission
Advanced Materials·2024· 10 citedOpen Access
Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory
Journal of Chemical Theory and Computation·2024· 2 cited
Computational Design of Gallium Imides for Methane Activation
2024Open Access
Machine Learning for High-Throughput Configuration Sampling of Li−La−Ti−O Disordered Solid-State Electrolyte
The Journal of Physical Chemistry C·2024· 7 cited
Front Cover: Overcoming Challenges in Electrosynthesis Using High‐Throughput Electrochemistry: Hypervalent Iodine‐Mediated Phenol Dearomatization, a Case Study (ChemElectroChem 13/2024)
ChemElectroChem·2024Open Access
Overcoming Challenges in Electrosynthesis Using High‐Throughput Electrochemistry: Hypervalent Iodine‐Mediated Phenol Dearomatization, a Case Study
ChemElectroChem·2024· 6 citedOpen Access
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Frequent Co-authors

Thomas D. Kühne(12), Alexis T. Bell(8), Martin Head‐Gordon(8), Chao‐Jun Li(7), Hanh D. M. Pham(5), Zhenzhe Zhang(5), Zihang Qiu(4), Eric McCalla(4), Dmitrii F. Perepichka(4), Rohini C. Lochan(3), Hagai Eshet(3), Jörg Behler(3), Michele Parrinello(3), Chenchen Li(3), Ziling Luo(3), Mohamad Ataya(3), Marcella Iannuzzi(2), Joost VandeVondele(2), Jürg Hutter(2), Erika A. Cobar(2)