Michael J. G. Peach

All papers authored by Michael J. G. Peach

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2018 Benjamin L. Dale, Nathan R. Halcovitch, Michael J. G. Peach

, John M. Griffin

Investigation of structure and dynamics in a photochromic molecular crystal by NMR crystallography

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David J. Tozer

, Michael J. G. Peach

Molecular excited states from the SCAN functional

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2017 Beth E. Fletcher, Michael J. G. Peach

, Nicholas H. Evans

Rapidly accessible “click” rotaxanes utilizing a single amide hydrogen bond templating motif

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2016 Nicholas H. Evans, Charles E. Gell, Michael J. G. Peach

The synthesis of a pyridine-N-oxide isophthalamide rotaxane utilizing supplementary amide hydrogen bond interactions

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2015 Michael J. G. Peach

, Andrew M. Teale, Trygve Helgaker, David J. Tozer

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

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Chi Y. Cheng

, Matthew S. Ryley, Michael J. G. Peach

, David J. Tozer

, Trygve Helgaker

, Andrew M. Teale

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

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2014 David J. Tozer, Michael J. G. Peach

Density functional theory and its applications.

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2013 Jonathan D. Gledhill, Michael J. G. Peach

, David J. Tozer

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals

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Robert M. Edkins

, Katharina Fucke, Michael J. G. Peach

, Andrew G. Crawford, Todd B. Marder, Andrew Beeby

Syntheses, structures and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1- and 2-(2′-pyridyl)pyrene ligands.

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Michael J. G. Peach

, Neil Warner, David J. Tozer

On the triplet instability in TDDFT

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2012 Michael J. G. Peach

, David J. Tozer

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

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Katharina Fucke, Michael J. G. Peach

, Judith A. K. Howard, Jonathan W. Steed

A new water⋯Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form

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Michael J. G. Peach

, David G. J. Griffiths, David J. Tozer

On the evaluation of the non-interacting kinetic energy in density functional theory

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2011 Michael J. G. Peach

, Matthew J. Williamson, David J. Tozer

Influence of Triplet Instabilities in TDDFT

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2010 Michael J. G. Peach

, David J. Tozer, Nicholas C. Handy

Exchange and correlation in density functional theory and quantum chemistry

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Michael J. G. Peach

, Frank De Proft, David J. Tozer

Negative Electron Affinities from DFT: Fluorination of Ethylene

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Michael J. G. Peach

, John A. Kattirtzi, Andrew M. Teale, David J. Tozer

Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation

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2009 Michael J. G. Peach

, David J. Tozer

Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling

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Pitak Nasomjai, Darwin W. Reed, David J. Tozer, Michael J. G. Peach

, Alexandra M. Z. Slawin

, Patrick S. Covello, David O'Hagan

Mechanistic Insights into the Cytochrome P450-Mediated Oxidation and Rearrangement of Littorine in Tropane Alkaloid Biosynthesis

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Michael J. G. Peach

, C. Ruth Le Sueur, C. Ruth Le Sueur, Kenneth Ruud

, Maxime Guillaume, David J. Tozer

TDDFT diagnostic testing and functional assessment for triazene chromophores

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All papers authored by Michael J. G. Peach