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List of works by Timothy Clark

2D-dynamic representation of DNA sequences

3D-QSAR based on quantum-chemical molecular fields: toward an improved description of halogen interactions

scientific article

A Feynman dispersion correction: a proof of principle for MNDO

scientific article published on 15 November 2018

A Fluorescent Benzo[g]isoquinoline-based HIF Prolyl Hydroxylase Inhibitor for Cellular Imaging

scientific article published on 21 December 2018

A QSPR-approach to the estimation of the pK(HB) of six-membered nitrogen-heterocycles using quantum mechanically derived descriptors

A Rhenium–Cyclohexane Complex with Preferential Binding of Axial CH Bonds: A Probe into the Relative Ability of CH, CD, and CC Bonds as Hyperconjugative Electron Donors?

scientific article published on 01 July 2006

A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors

scientific article published on 17 May 2016

A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors

article published in 2016

A composite model for HERG blockade

scientific article published on 01 February 2008

A consistent dataset of kinetic solubilities for early-phase drug discovery

scientific article published in September 2009

A molecular placeholder strategy to access a family of transition-metal-functionalized vanadium oxide clusters

scientific article published on 31 July 2014

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

scientific article published on 01 July 2015

A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

scientific article published on 01 December 2018

A push-pull unsymmetrical subphthalocyanine dimer.

scientific article published on 17 June 2015

A quantum mechanical/neural net model for boiling points with error estimation

scientific article published on 01 March 2001

A surface-integral model for log P OW.

scientific article published in March 2010

A temperature-dependent quantum mechanical/neural net model for vapor pressure

scientific article published on 01 July 2001

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

scientific article published on 27 January 2012

A theoretical evaluation of the synergetic capto-dative stabilisation of free radicals

A water-soluble, bay-functionalized perylenediimide derivative - correlating aggregation and excited state dynamics.

scientific article

A π-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry

scientific article published on 27 September 2012

AM1* parameters for aluminum, silicon, titanium and zirconium.

scientific article

AM1* parameters for bromine and iodine

scientific article published on 05 December 2008

AM1* parameters for cobalt and nickel

scientific article published on 26 May 2009

AM1* parameters for manganese and iron.

scientific article published on 24 November 2009

AM1* parameters for palladium and silver ⬇️

scientific article published on January 13, 2011

AM1* parameters for vanadium and chromium

scientific article published on 26 March 2009

Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory

scientific article published on 13 December 2016

Active-state model of a dopamine D2 receptor-Gαi complex stabilized by aripiprazole-type partial agonists

scientific article

Active-state models of ternary GPCR complexes: determinants of selective receptor-G-protein coupling

scientific article

Aeromonas proteolytica aminopeptidase: an investigation of the mode of action using a quantum mechanical/molecular mechanical approach

scientific article

Alkoxide-catalyzed reduction of ketones with pinacolborane

scientific article

Alkylidenesilacyclopropanes derived from allenes: applications to the selective synthesis of triols and homoallylic alcohols.

scientific article published on May 2009

Ambiphilicity: a characteristic reactivity principle of pi-bound phosphorus heterocycles

scientific article published on 01 November 2002

Amphiphilic perylene-calix[4]arene hybrids: synthesis and tunable self-assembly

scientific article published on 3 March 2015

An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties

article by Jr-Hung Lin & Timothy Clark published July 2005 in Journal of Chemical Information and Modeling

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands

scientific article published on 28 April 2017

An ab initio and density functional theory study of radical-clock reactions

scientific article published on 23 January 2008

An improved generalized AMBER force field (GAFF) for urea

scientific article published on 17 February 2010

An unsymmetrical pentacene derivative with ambipolar behavior in organic thin-film transistors

scientific article published on 01 August 2013

Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant

scientific article published on 4 December 2008

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

scientific article published on 12 October 2011

Beyond the halogen bond: general discussion

scientific article published on 01 October 2017

Blending Through-Space and Through-Bond π–π-Coupling in [2,2′]-Paracyclophane-oligophenylenevinylene Molecular Wires

scientific article published on 03 July 2013

CO and NO complexes of Fe(II) and Co(II) porphyrins

Carbon Nanodots for Charge-Transfer Processes

scientific article published on 18 March 2019

Carbon Nanodots: Toward a Comprehensive Understanding of Their Photoluminescence

scientific article published on 25 November 2014

Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential

scientific article published on 19 October 2017

Charge Transport through Molecules: Organic Nanocables for Molecular Electronics

Charge-Gating Dibenzothiophene-S,S-dioxide Bridges in Electron Donor–Bridge–Acceptor Conjugates

Chromophore Multiplication To Enable Exciton Delocalization and Triplet Diffusion Following Singlet Fission in Tetrameric Pentacene

scientific article published on 18 September 2019

Computational approaches and sigma-hole interactions: general discussion.

scientific article published on 29 September 2017

Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.

scientific article published on 5 January 2017

Conformation and dynamics of 8-Arg-vasopressin in solution

scientific article published on 6 November 2014

Conformation-dependent QSPR models: logPOW

scientific article published on 29 August 2011

Conformations and tautomers of 5a,6-anhydrotetracycline

scientific article published on 01 March 2005

Control over Charge Transfer through Molecular Wires by Temperature and Chemical Structure Modifications

scientific article published on 21 October 2010

Copper(I)-catalyzed disilylation of alkylidene malonates employing a Lewis base activation strategy

scientific article published on 01 January 2004

Copper-catalyzed diboration of ketones: facile synthesis of tertiary alpha-hydroxyboronate esters

scientific article published in May 2010

Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

scientific article published on 05 August 2019

Counterions control the self-assembly of structurally persistent micelles: theoretical prediction and experimental observation of stabilization by sodium ions

scientific article

CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory

scientific article published in April 2009

Dendronizing and Metalating trans-2 C60 Tetraaryl Porphyrins-A Versatile Approach Toward Water-Soluble Donor-Acceptor Conjugates

Descriptors, physical properties, and drug-likeness

scientific article published in August 2002

Diarylpropane-1,3-dione derivatives as TetR-inducing tetracycline mimetics: Synthesis and biological investigations

scientific article published in December 2009

Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M2R selectivity

scientific article published in 2021

Differences between G-Protein-Stabilized Agonist-GPCR Complexes and their Nanobody-Stabilized Equivalents

scientific article

Direct detection of a persistent carbonyloxyl radical in the gas phase

scientific article published on 14 July 2013

Directional Charge-Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films.

scientific article published on 19 January 2017

Directional Noncovalent Interactions: Repulsion and Dispersion

scientific article published on 24 April 2013

Dispersion and polar flattening: noble gas-halogen complexes

scientific article published on 22 June 2018

Distribution moments of 2D-graphs as descriptors of DNA sequences

Does metal ion complexation make radical clocks run fast?

scientific article published in March 2003

Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

scientific article published on 31 October 2012

Driving forces for the self-assembly of graphene oxide on organic monolayers

article

EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations

scientific article published on 20 June 2014

EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

scientific article published on 03 February 2020

Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.

scientific article published on 11 December 2013

Effect of Structure and Disorder on the Charge Transport in Defined Self-Assembled Monolayers of Organic Semiconductors

scientific article

Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption ⬇️

scientific article published on October 14, 2011

Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks

scientific article

Enthalpies of formation from B3LYP calculations

scientific article published on 01 April 2004

Evidence for an enol mechanism in a highly enantioselective Mannich-type reaction catalyzed by primary amine-thiourea

scientific article published in January 2008

Excited state conformational dynamics of semiflexibly bridged electron donor-acceptor systems: a semiempirical CI-study including solvent effects

scientific article

Experimental determination of the gas phase proton affinities of the conjugate base anions of 2-iodoxybenzoic acid (IBX) and 2-iodosobenzoic acid (IBA)

scientific article published on 19 May 2008

Explicit Inclusion of Polarizing Electric Fields in σ- and π-Hole Interactions

scientific article published on 07 November 2019

Exploring the Threshold between Fullerenes and Nanotubes: Characterizing Isomerically Pure, Empty-Caged, and Tubular Fullerenes <i>D</i><sub>5<i>h</i></sub>-C<sub>90</sub> and <i>D</i><sub>5<i>d</i></sub>-C<sub>100</sub>

scientific article published in 2022

Facile C(sp(2))-C(sp(2)) bond cleavage in oxalic acid-derived radicals.

scientific article published on 2 March 2015

Facile formation of β-hydroxyboronate esters by a Cu-catalyzed diboration/Matteson homologation sequence

scientific article

Formation and reactivity of silacyclopropenes derived from siloxyalkynes: stereoselective formation of 1,2,4-triols

scientific article published on 01 August 2006

Formation of the Vilsmeier-Haack complex: the performance of different levels of theory

scientific article published on 2 March 2011

Fullerene Van der Waals Oligomers as Electron Traps

scientific article published on 24 July 2014

Halogen bonding and other σ-hole interactions: a perspective

scientific article published on 28 February 2013

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

scientific article published on 22 June 2010

Halogen bonding: the sigma-hole. Proceedings of "Modeling interactions in biomolecules II", Prague, September 5th-9th, 2005

scientific article published on 23 August 2006

Halogen bonds and σ-holes

scientific article published in October 2017

Homology model adjustment and ligand screening with a pseudoreceptor of the human histamine H4 receptor

scientific article

How does Mg(2+) affect the binding of anhydrotetracycline in the TetR protein?

scientific article published in January 2004

Identification of Two Distinct Sites for Antagonist and Biased Agonist Binding to the Human Chemokine Receptor CXCR3.

scientific article

Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices

article

In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors

scientific article published in March 2006

Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer—A Combined Experimental and Modeling Study

scientific article published on 23 July 2014

Induction of the tetracycline repressor: characterization by molecular-dynamics simulations.

scientific article published in December 2009

Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation

scientific article published on 31 August 2011

Influence of the heavy-atom effect on singlet fission: a study of platinum-bridged pentacene dimers

scientific article published on 21 October 2019

Insolubility classification with accurate prediction probabilities using a MetaClassifier

scientific article published in March 2010

Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells

scientific article published in October 2014

Interaction of Radicals with σ-Holes

scientific article published on 09 April 2019

Intramolecular Trapping of an Intermediate in the Reduction of Imines by a Hydroxycyclopentadienyl Ruthenium Hydride:  Support for a Concerted Outer Sphere Mechanism

scientific article

Investigating allosteric effects on the functional dynamics of β2-adrenergic ternary complexes with enhanced-sampling simulations

Ionized bicyclo[2.2.2]oct-2-ene: a twisted olefinic radical cation showing vibronic coupling

scientific article published in March 2002

Iridium-catalyzed, substrate-directed C-H borylation reactions of benzylic amines

scientific article published on 25 June 2012

Lithium cation as radical-polymerization catalyst

scientific article published on 01 August 2006

Local molecular properties and their use in predicting reactivity

scientific article published on 02 September 2003

Mathematical modeling and physical reality in noncovalent interactions

scientific article published on 20 February 2015

Mediating Reductive Charge Shift Reactions in Electron Transport Chains

scientific article published on 13 October 2017

Mixed self-assembled monolayer of molecules with dipolar and acceptor character—Influence on hysteresis and threshold voltage in organic thin-film transistors

article

Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors ⬇️

scientific article published on 01 May 2014

Models of necessity

scientific article published on 13 July 2020

Modulating the dynamics of Förster resonance energy transfer and singlet fission by variable molecular spacers

scientific article published on 12 November 2020

Molecular Dynamics Characterization of the Structures and Induction Mechanisms of a Reverse Phenotype of the Tetracycline Receptor

article

Molecular Dynamics Simulations of the Effect of the G-Protein and Diffusible Ligands on the β2-Adrenergic Receptor

article

Molecular Dynamics Simulations of the Tetracycline-repressor Protein: The Mechanism of Induction

article

Molecular dynamics simulation links conformation of a pore-flanking region to hyperekplexia-related dysfunction of the inhibitory glycine receptor.

scientific article

Molecular dynamics simulations of liquid phase interfaces: understanding the structure of the glycerol/water-dodecane system

scientific article published on 16 September 2013

Monitoring Biological Membrane-Potential Changes: A CI QM/MM Study

Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand

scientific article published on 13 November 2014

Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets

scientific article published on 22 August 2006

NO binding to cobalamin: influence of the metal oxidation state

scientific article published on 01 May 2004

Neighboring group stabilization by sigma-holes

scientific article published on 15 August 2009

New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them

scientific article published on 01 March 2004

Nitrite Impurities Are Responsible for the Reaction Observed between Vitamin B12and Nitric Oxide in Acidic Aqueous Solution

scientific article published on 01 September 2006

Odd-Electron Bonds

scientific article published on 24 May 2017

On bond-critical points in QTAIM and weak interactions

scientific article published on 31 May 2018

On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60.

scientific article published on 22 June 2017

On-off switch of charge-separated states of pyridine-vinylene-linked porphyrin-C60 conjugates detected by EPR.

scientific article published on 9 July 2015

Opening and Closure of the Fullerene Cage incis-Bisimino Adducts of C60: The Influence of the Addition Pattern and the Addend

article

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2 O and D2 O

scientific article published on 10 September 2019

P(6) Manganocene and P(3) Cymantrene: Consequences of the Inclusion of Phosphorus Atoms in Mn-Coordinated Cyclopentadienyl Ligands This work was supported by the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie. A.E., M.H., and

scientific article published on 01 June 2000

ParaFrag--an approach for surface-based similarity comparison of molecular fragments

scientific article published on 01 May 2008

Phosphine-directed C-H borylation reactions: facile and selective access to ambiphilic phosphine boronate esters

scientific article published on 04 June 2014

Phosphonate- and carboxylate-based self-assembled monolayers for organic devices: a theoretical study of surface binding on aluminum oxide with experimental support

scientific article published on 18 June 2013

Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification

scientific article published on 27 September 2017

Polarization-induced σ-holes and hydrogen bonding

scientific article published on 21 October 2011

Precise control of intramolecular charge-transport: the interplay of distance and conformational effects.

scientific article published on 10 April 2013

Predicting the effects of basepair mutations in DNA-protein complexes by thermodynamic integration.

scientific article published on September 2011

Predicting the sites and energies of noncovalent intermolecular interactions using local properties

scientific article published on 13 April 2012

Principle and mechanism of direct porphyrin metalation: joint experimental and theoretical investigation

scientific article published on 11 July 2007

Probing charge transfer in benzodifuran-C60 dumbbell-type electron donor-acceptor conjugates: ground- and excited-state assays

scientific article published on 5 August 2013

Propagation of Holes and Electrons in Metal-Organic Frameworks

scientific article published on 20 November 2019

QSAR and QSPR based solely on surface properties?

scientific article published on 01 July 2004

QSAR studies using the parashift system

scientific article published in April 2008

Quantum mechanics-based properties for 3D-QSAR

scientific article published on 05 June 2013

Quantum-dot-sensitized solar cells: understanding linker molecules through theory and experiment

scientific article published on 07 February 2013

Regression formulae for ab initio and density functional calculated chemical shifts

scientific article published on 24 March 2005

Resonance-Enhanced Charge Delocalization in Carbazole-Oligoyne-Oxadiazole Conjugates

scientific article published on 21 October 2020

SCRF-DFT and NMR comparison of tetracycline and 5a,6-anhydrotetracycline in solution

scientific article

Searching for stable, five-coordinate aquated Al(III) species. Water exchange mechanism and effect of pH

scientific article published on 24 January 2007

Self-assembly of structurally persistent micelles is controlled by specific-ion effects and hydrophobic guests

scientific article published in July 2010

Self-association and electron transfer in donor-acceptor dyads connected by meta-substituted oligomers

scientific article published in September 2009

Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes

scientific article published on 28 February 2014

Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

scientific article published on 18 August 2011

Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression

scientific article

Sigma-hole bonding: molecules containing group VI atoms

scientific article published on 24 July 2007

Simulating FRET from tryptophan: is the rotamer model correct?

scientific article

Singlet Fission in Pyrene-Fused Azaacene Dimers

scientific article published on 27 November 2019

Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties

scientific article published on 18 October 2019

Sodium effect on self-organization of amphiphilic carboxylates: formation of structured micelles and superlattices

scientific article

Solid-state chemistry and applications: general discussion

scientific article published on 01 October 2017

Solvation largely accounts for the effect of N-alkylation on the properties of nickel(II/I) and chromium(III/II) cyclam complexes

scientific article published in June 2002

Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes

scientific article published on 22 November 2016

Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes

scientific article published on 20 December 2016

Statistical properties of spectra of chloronaphthalenes

scholarly article by Dorota Bielińska-W a̧ ż et al published 7 December 2012 in Journal of Mathematical Chemistry

Stereocontrolled synthesis of 1,3-diols from enones: cooperative Lewis base-mediated intramolecular carbonyl hydrosilylations

scientific article published on 06 September 2013

Stereoselective formation of trisubstituted vinyl boronate esters by the acid-mediated elimination of α-hydroxyboronate esters.

scientific article

Structural Changes and Binding Characteristics of the Tetracycline-Repressor Binding Site on Induction

article published in 2006

Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study

article

Structure-based evolution of subtype-selective neurotensin receptor ligands

scientific article published on 23 September 2014

Surface-integral QSPR models: local energy properties

scientific article published in July 2005

Switching on and off Interlayer Correlations and Porosity in 2D Covalent Organic Frameworks

scientific article published on 02 August 2019

Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks.

scientific article published on 19 December 2016

Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3'Z)-3,3'-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives

scientific article published on 10 October 2019

Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

scientific article published on 7 September 2012

Synthesis of Ruthenium Boryl Analogues of the Shvo Metal−Ligand Bifunctional Catalyst ⬇️

scientific article published on January 1, 2010

Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline

scientific article

Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet

scientific article published on 20 March 2020

Tautomers and reference 3D-structures: the orphans of in silico drug design

scientific article published on 27 March 2010

The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

scientific article published on 11 May 2019

The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase

scientific article published on 01 August 2002

The activation of tertiary carboxamides in metal complexes: an experimental and theoretical study on the methanolysis of acylated bispicolylamine copper(II) complexes

scientific article published in July 2004

The coulombic σ-hole model describes bonding in CX3IY- complexes completely

scientific article published on 01 September 2018

The effect of a complexed lithium cation on a norcarane-based radical clock

scientific article published in January 2009

The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations

scientific article published on 9 December 2005

The formation of endo-complexes between calixarenes and amines--a reinvestigation.

scientific article published in April 2006

The hpCADD NDDO Hamiltonian: Parametrization

scientific article published on 12 July 2017

The inhibition of alpha-chymotrypsin predicted using theoretically derived molecular properties

scientific article published in June 1996

The local electron affinity for non-minimal basis sets

scientific article published on 10 January 2010

The morphology of integrated self-assembled monolayers and their impact on devices – A computational and experimental approach

The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors

scientific article published on 17 July 2012

The structure and stability of Si60 and Ge60 cages: a computational study

scientific article published in June 2003

The structure of 5a,6–anhydrotetracycline and its Mg2+ complexes in aqueous solution

The σ-hole revisited

scientific article published on 4 December 2017

Theoretical and experimental insights into the surface chemistry of semiconductor quantum dots

scientific article published on 2 December 2013

Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner.

scientific article published on 25 January 2017

Tuning electron transfer in supramolecular nano-architectures made of fullerenes and porphyrins

scientific article published on 01 June 2019

Tuning electron transfer through p-phenyleneethynylene molecular wires

scientific article published on 23 June 2006

Tuning the reorganization energy of electron transfer in supramolecular ensembles – metalloporphyrin, oligophenylenevinylenes, and fullerene – and the impact on electron transfer kinetics

Universal Activation Index for Class A GPCRs

scientific article published on 06 September 2019

Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening

scientific article published on 22 December 2010

Varying the Interpentacene Electronic Coupling to Tune Singlet Fission

scientific article published on 09 April 2019

Vinyl spacers—tuning electron transfer through fluorene-based molecular wires

Why do cationic hydridoiridium(III) complexes with beta-aminophosphane ligands favour the transfer hydrogenation of ketones over the direct "H2-hydrogenation"?--A computational approach

scientific article published on 01 January 2008

[2,2′]Paracyclophane-Basedπ-Conjugated Molecular Wires Reveal Molecular-Junction Behavior

scientific article published on 07 February 2011

o-Iodoxybenzoic acid (IBX): pKa and proton-affinity analysis

scientific article

p-Phenyleneethynylene molecular wires: influence of structure on photoinduced electron-transfer properties

scientific article published in January 2008

Σ-holes, π-holes and electrostatically-driven interactions

scientific article published on 04 May 2011

σ-Hole bonding: a physical interpretation

scientific article published in January 2015

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