List of works - Michael E Harding

A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS

scientific article published on 01 September 2018

A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O

scientific article published on 01 December 2009

Benchmarking the Lithium–Thiophene Complex ⬇️

scientific article published on 06 December 2012

Characterization of Nonanuclear Europium and Gadolinium Complexes by Gas-Phase Luminescence Spectroscopy

scientific article published on 05 May 2014

Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory.

scientific article published on 13 February 2017

Coupled-cluster techniques for computational chemistry: The CFOUR program package

scientific article published on 01 June 2020

Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes

scientific article published on 7 October 2015

Dissociation energy of the HOOO radical

scientific article published on 01 October 2009

Effect of Proton Substitution by Alkali Ions on the Fluorescence Emission of Rhodamine B Cations in the Gas Phase.

scientific article published on 14 May 2014

Electron affinities, well depths, and vibrational spectroscopy of cis- and trans-HOCO.

scientific article published on 15 November 2011

Frequency-comb spectroscopy on pure quantum states of a single molecular ion

scientific article published on 01 March 2020

Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium.

scientific article published on 14 March 2016

High-accuracy extrapolated ab initio thermochemistry of the propargyl radical and the singlet C(3)H(2) carbenes.

scientific article published in November 2009

High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals

scientific article published on 12 July 2012

High-accuracy extrapolated ab initio thermochemistry of vinyl chloride

scientific article published on 30 November 2007

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

scientific article published on 01 March 2008

High-resolution spectroscopy of C3 around 3 μm.

scientific article

Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra

scientific article published on 19 April 2013

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

scientific article published in January 2008

Parallel Calculation of CCSDT and Mk-MRCCSDT Energies

scientific article published in August 2010

Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants

scientific article published on 01 June 2008

Quasi-Particle Self-Consistent GW for Molecules

scientific article published on 26 May 2016

Substitutional photoluminescence modulation in adducts of a europium chelate with a range of alkali metal cations: a gas-phase study.

scientific article published on 26 December 2013

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

scientific article published on 01 May 2020

The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

scientific article published in 2022

The He–H3+ complex. II. Infrared predissociation spectrum and energy term diagram

scientific article published in 2022

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

scientific article

The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

scientific article published on March 2015

Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies

scientific article published on 01 February 2008

Towards highly accurate ab initio thermochemistry of larger systems: benzene

scientific article published on 01 July 2011

Tunneling in a simple bond scission: the surprising Barrier in the H loss from HCOOH(+)

scientific article published on 01 September 2010

Understanding UV-Vis Spectra of Halogenated Tetraazaperopyrenes (TAPPs): A Computational Study

scientific article published on 29 March 2019

Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy

scientific article published on 22 April 2011

Vibronic Coupling Analysis of the Ligand-centered Phosphorescence of Gas-phase Gd(III) and Lu(III) 9-oxo-phenalen-1-one Complexes

scientific article published on 16 February 2018

Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately

scientific article published on 01 March 2011

List of works by Michael E Harding