Ekaterina I Izgorodina

Scopus Author ID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 18

Top Topics

Molecular Docking

Room Temperature

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Journal of computational chemistry

The journal of physical chemistry. B

This page only lists publications with an associated author ORCID identifier.

Publications

Abhishek Singh, Thomas G Mason, Zhenzhen Lu, Anita J Hill, Steven J Pas, Boon Mian Teo, Benny D Freeman, Ekaterina I Izgorodina
Structural elucidation of polydopamine facilitated by ionic liquid solvation. Physical chemistry chemical physics : PCCP (2023)
Kaycee Low, Michelle L Coote, Ekaterina I Izgorodina
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning. Journal of chemical theory and computation 19 (5) (2023)
Kaycee Low, Michelle L Coote, Ekaterina I Izgorodina
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning. Journal of chemical theory and computation (2023)
Fairuz H Hashim, Fiona Yu, Ekaterina I Izgorodina
Appropriate clusterset selection for the prediction of thermodynamic properties of liquid water with QCE theory. Physical chemistry chemical physics : PCCP (2023)
Amy L Thomson, Ellen C Gleeson, Alessia Belgi, W Roy Jackson, Ekaterina I Izgorodina, Andrea J Robinson
Negating coordinative cysteine and methionine residues during metathesis of unprotected peptides. Chemical communications (Cambridge, England) (2023)
Anh L P Nguyen, Ekaterina I Izgorodina
Behavior of counterpoise correction in many-body molecular clusters of organic compounds: Hartree-Fock interaction energy perspective. Journal of computational chemistry 43 (8) (2022)
Kaycee Low, Michelle L Coote, Ekaterina I Izgorodina
Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data. Journal of chemical theory and computation 18 (3) (2022)
Kaycee Low, Michelle L Coote, Ekaterina I Izgorodina
Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition. Journal of chemical information and modeling 62 (22) (2022)
Minho Kim, Timothy Gould, Ekaterina I Izgorodina, Dario Rocca, Sébastien Lebègue
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids. Physical chemistry chemical physics : PCCP 23 (45) (2021)
Mattia Belotti, Xin Lyu, Longkun Xu, Peter Halat, Nadim Darwish, Debbie S Silvester, Ching Goh, Ekaterina I Izgorodina, Michelle L Coote, Simone Ciampi
Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers. Journal of the American Chemical Society 143 (42) (2021)
Zoe L Seeger, Ekaterina I Izgorodina
A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids. Journal of computational chemistry 43 (2) (2021)
Anh L P Nguyen, Thomas G Mason, Benny D Freeman, Ekaterina I Izgorodina
Prediction of lattice energy of benzene crystals: A robust theoretical approach. Journal of computational chemistry 42 (4) (2020)
Longkun Xu, Ekaterina I Izgorodina, Michelle L Coote
Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis. Journal of the American Chemical Society 142 (29) (2020)
Zoe L Seeger, Ekaterina I Izgorodina
A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters. Journal of chemical theory and computation 16 (10) (2020)
Thomas G Mason, Zoe L Seeger, Anh L P Nguyen, Kyoko Fujita, Ekaterina I Izgorodina
Predicting Entropic Effects of Water Mixing with Ionic Liquids Containing Anions of Strong Hydrogen Bonding Ability: Role of the Cation. The journal of physical chemistry. B 124 (41) (2020)
Robbin R Vernooij, Tanmaya Joshi, Michael D Horbury, Bim Graham, Ekaterina I Izgorodina, Vasilios G Stavros, Peter J Sadler, Leone Spiccia, Bayden R Wood
Spectroscopic Studies on Photoinduced Reactions of the Anticancer Prodrug, trans,trans,trans-[Pt(N3 )2 (OH)2 (py)2 ]. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (22) (2018)
Ekaterina I Izgorodina, Zoe L Seeger, David L A Scarborough, Samuel Y S Tan
Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids. Chemical reviews 117 (10) (2017)
Peter Halat, Zoe L Seeger, Santiago Barrera Acevedo, Ekaterina I Izgorodina
Trends in Two- and Three-Body Effects in Multiscale Clusters of Ionic Liquids. The journal of physical chemistry. B 121 (3) (2017)