List of works - Remco W. A. Havenith

A novel heteroditopic terpyridine-pincer ligand as building block for mono- and heterometallic Pd(II) and Ru(II) complexes

scientific article published in March 2006

Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

scientific article published on March 1, 1998

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.

scientific article published on 21 March 2018

Consequences of N,C,N'- and C,N,N'-coordination modes on electronic and photophysical properties of cyclometalated aryl ruthenium(II) complexes

scientific article published in March 2009

Decomposition Pathways of the Neutral and Protonated Formamide in Some Lower-Lying Excited States ⬇️

scientific article published on August 13, 2013

Diorganoruthenium complexes incorporating noninnocent [C(6)H(2)(CH(2)ER(2))(2)-3,5](2)(2-) (E = N, P) bis-pincer bridging ligands: synthesis, spectroelectrochemistry, and DFT studies

scientific article published in December 2007

DszA Catalyzes C–S Bond Cleavage through N<sup>5</sup>–Hydroperoxyl Formation

scientific article published in 2024

Efficient Computation of Geometries for Gold Complexes

scientific article published in 2021

Electronic Control of Spin-Crossover Properties in Four-Coordinate Bis(formazanate) Iron(II) Complexes

scientific article published on 16 November 2020

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

scientific article published on 08 December 2020

Engineering Long-Range Order in Supramolecular Assemblies on Surfaces: The Paramount Role of Internal Double Bonds in Discrete Long-Chain Naphthalenediimides

scientific article published on 23 January 2020

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

scientific article published on 01 February 2020

How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence

scientific article published on 01 April 2020

N-type organic thermoelectrics: demonstration of ZT > 0.3.

scientific article published on 10 November 2020

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes

scientific article published on 12 March 2020

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

scientific article published on 12 July 2021

Redox chemistry and electronic properties of 2,3,5,6-tetrakis(2-pyridyl)pyrazine-bridged diruthenium complexes controlled by N,C,N'-biscyclometalated ligands

scientific article published in July 2009

Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals ⬇️

scientific article published on June 18, 2012

Selective para-halogenation and dimerization of N,C,N'-arylruthenium(II) and -(III) 2,2':6',2''-terpyridine cations

scientific article published in February 2010

Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model

scientific article published on 23 October 2019

Structure and photophysics of indigoids for singlet fission: Cibalackrot

scientific article published on 01 November 2019

Substituted 4,4′-Stilbenoid NCN-Pincer Platinum(II) Complexes. Luminescence and Tuning of the Electronic and NLO Properties and the Application in an OLED

scientific article published in April 2008

The Pentagonal-Pyramidal Hexamethylbenzene Dication: The Many Shades of Coordination Chemistry at Carbon.

scientific article published on 17 January 2018

The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds.

scientific article

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells

scientific article published on 01 February 2019

Total Synthesis of the Alleged Structure of Crenarchaeol Enables Structure Revision