Izgorodina EI - Search Results

1

Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition.

Low K, Coote ML, Izgorodina EI. Low K, et al. Among authors: izgorodina ei. J Chem Inf Model. 2022 Nov 28;62(22):5457-5470. doi: 10.1021/acs.jcim.2c01013. Epub 2022 Nov 1. J Chem Inf Model. 2022. PMID: 36317829

2

Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems.

Buenker RJ, Whitten JL, Izgorodina EI, Liebermann HP, Kokh DB. Buenker RJ, et al. Among authors: izgorodina ei. J Comput Chem. 2002 Jul 30;23(10):943-9. doi: 10.1002/jcc.10094. J Comput Chem. 2002. PMID: 12116399

3

Thioketone spin traps as mediating agents for free radical polymerization processes.

Toy AA, Chaffey-Millar H, Davis TP, Stenzel MH, Izgorodina EI, Coote ML, Barner-Kowollik C. Toy AA, et al. Among authors: izgorodina ei. Chem Commun (Camb). 2006 Feb 28;(8):835-7. doi: 10.1039/b515561d. Epub 2006 Jan 20. Chem Commun (Camb). 2006. PMID: 16479283

4

Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization.

Izgorodina EI, Coote ML. Izgorodina EI, et al. J Phys Chem A. 2006 Feb 23;110(7):2486-92. doi: 10.1021/jp055158q. J Phys Chem A. 2006. PMID: 16480308

5

Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory.

Izgorodina EI, Coote ML, Radom L. Izgorodina EI, et al. J Phys Chem A. 2005 Aug 25;109(33):7558-66. doi: 10.1021/jp052021r. J Phys Chem A. 2005. PMID: 16834125

6

Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules.

Izgorodina EI, Lin CY, Coote ML. Izgorodina EI, et al. Phys Chem Chem Phys. 2007 May 28;9(20):2507-16. doi: 10.1039/b700938k. Epub 2007 Apr 4. Phys Chem Chem Phys. 2007. PMID: 17508083

7

Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?

Izgorodina EI, Brittain DR, Hodgson JL, Krenske EH, Lin CY, Namazian M, Coote ML. Izgorodina EI, et al. J Phys Chem A. 2007 Oct 25;111(42):10754-68. doi: 10.1021/jp075837w. Epub 2007 Sep 22. J Phys Chem A. 2007. PMID: 17887739

8

How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations?

Lin CY, Izgorodina EI, Coote ML. Lin CY, et al. Among authors: izgorodina ei. J Phys Chem A. 2008 Mar 6;112(9):1956-1964. doi: 10.1021/jp710341h. Epub 2008 Feb 9. J Phys Chem A. 2008. PMID: 18260658

9

The role of exchange in systematic DFT errors for some organic reactions.

Brittain DR, Lin CY, Gilbert AT, Izgorodina EI, Gill PM, Coote ML. Brittain DR, et al. Among authors: izgorodina ei. Phys Chem Chem Phys. 2009 Feb 28;11(8):1138-42. doi: 10.1039/b818412g. Epub 2009 Jan 7. Phys Chem Chem Phys. 2009. PMID: 19209354

10

Radical Addition to Thioketones: Computer-Aided Design of Spin Traps for Controlling Free-Radical Polymerization.

Chaffey-Millar H, Izgorodina EI, Barner-Kowollik C, Coote ML. Chaffey-Millar H, et al. Among authors: izgorodina ei. J Chem Theory Comput. 2006 Nov;2(6):1632-45. doi: 10.1021/ct600128t. J Chem Theory Comput. 2006. PMID: 26627034

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