List of works - Michael J G Peach

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

scientific article published on 01 October 2012

Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

scientific article

An ElectrostaticGauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations

scientific article published on 01 January 2007

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

scientific article published on 9 September 2013

Assessment of a Coulomb-attenuated exchange-correlation energy functional

scientific article published on 15 November 2005

Density functional theory and its applications

scientific article published on 01 July 2014

Excitation energies in density functional theory: An evaluation and a diagnostic test

scientific article published on 01 January 2008

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

scientific article published on 08 October 2015

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

Influence of Coulomb-attenuation on exchange–correlation functional quality

scientific article published on 16 August 2006

Influence of Triplet Instabilities in TDDFT

scientific article published on 19 October 2011

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

scientific article published on 16 December 2018

Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis

scientific article published in September 2009

Modeling the adiabatic connection in H2

scientific article published on 01 June 2007

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

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

scientific article published in April 2012

On the triplet instability in TDDFT

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT ⬇️

scientific article published on September 25, 2012

Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif.

scientific article

Shielding constants and chemical shifts in DFT: influence of optimized effective potential and Coulomb-attenuation

scientific article published in July 2010

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

scientific article published on 27 October 2007

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

scientific article published on 14 August 2013

TDDFT diagnostic testing and functional assessment for triazene chromophores.

scientific article published on 3 March 2009

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

scientific article published on 01 August 2016

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.

scientific article

List of works by Michael J G Peach

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

Adiabatic connection forms in density functional theory: H2 and the He isoelectronic series

An ElectrostaticGauche Effect in β-Fluoro- and β-Hydroxy-N-ethylpyridinium Cations

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

Assessment of a Coulomb-attenuated exchange-correlation energy functional

Density functional theory and its applications

Excitation energies in density functional theory: An evaluation and a diagnostic test

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

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

Influence of Coulomb-attenuation on exchange–correlation functional quality

Influence of Triplet Instabilities in TDDFT

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

Mechanistic insights into the cytochrome P450-mediated oxidation and rearrangement of littorine in tropane alkaloid biosynthesis

Modeling the adiabatic connection in H2

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

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

On the triplet instability in TDDFT

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT ⬇️

Rapidly accessible "click" rotaxanes utilizing a single amide hydrogen bond templating motif.

Shielding constants and chemical shifts in DFT: influence of optimized effective potential and Coulomb-attenuation

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

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

TDDFT diagnostic testing and functional assessment for triazene chromophores.

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

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.