Research Explorer

Your browser does not support JavaScript or JavaScript is not enabled. Without JavaScript some functions of this webapplication may be disabled or cause error messages. To enable JavaScript, please consult the manual of your browser or contact your system administrator.

Researcher

Remco Havenith

Awards & Distinctions

80 Results

2024

Changes in aromaticity of spin-crossover complexes : a signature for non-innocent ligands

Ana V. CunhaFrancesca MiloccoEdwin OttenRemco Havenith

A1 Journal Article in DALTON TRANSACTIONS

Cyclopentene ring effects in cyanine dyes : a handle to fine-tune photophysical properties

Natalia P. NemeThomas L. C. JansenRemco Havenith

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DszA catalyzes C-S bond cleavage through N5-hydroperoxyl formation

Pedro FerreiraRui P. P. NevesFilipa P. MirandaAna V. CunhaRemco HavenithMaria J. RamosPedro A. Fernandes

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Insights into endo/exo stereopreference in Diels-Alder cycloadditions of chitin-derived furans

Ting WangCornelis H. M. van der LooZhenlei ZhangJ. O. P. BroekmanQingqing YuanJozef G. M. WinkelmanAndré HeeresRemco HavenithAdriaan J. MinnaardPeter J. Deuss

A1 Journal Article in ACS SUSTAINABLE CHEMISTRY & ENGINEERING

Lattice dynamics and thermoelectric properties of 2D LiAlTe2, LiGaTe2, and LiInTe2 monolayers

Khola Qadeer AbbasiRemco HavenithZahid Rashid

A1 Journal Article in ACS APPLIED ENERGY MATERIALS

Proton tunneling allows a proton-coupled electron transfer process in the cancer cell

Tong ZhangArindam GhoshLisa Behringer-PliessLata ChouhanAna V. CunhaRemco HavenithEugenia ButkevichLei ZhangOlalla VázquezElke Debroye et al.

A2 Journal Article in JACS AU

Reductive elimination from tetra-alkyl cuprates [MenCu(CF3)4-n]- (n=0-4) : beyond simple oxidation states

Bastian ZimmerRemco HavenithJohannes E. M. N. KleinKonrad Koszinowski

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revisiting the reaction pathways for phospholipid hydrolysis catalyzed by phospholipase A2 with QM/MM methods

Alexandre V. PintoPedro FerreiraAna V. CunhaRemco HavenithAlexandre L. MagalhãesMaria J. RamosPedro A. Fernandes

A1 Journal Article in CHEMICAL SCIENCE

2023

A predictive model for the Pd-catalyzed site-selective oxidation of diols

Nittert MarinusNiek N. H. M. EisinkNiels R. M. ReintjensRenger S. DijkstraRemco HavenithAdriaan J. MinnaardMartin D. Witte

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

How reduced are nucleophilic gold complexes?

Isaac F. LeachDiego SorbelliLeonardo BelpassiPaola BelanzoniRemco HavenithJohannes E. M. N. Klein

A1 Journal Article in DALTON TRANSACTIONS

Revisiting sp2 dilithio methandiides : from geometric curiosity to simple bonding description

Isaac F. LeachTom SpeelmanChiel SomsenJohannes E. M. N. KleinRemco Havenith

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Spark discharge doping : achieving unprecedented control over aggregate fraction and backbone ordering in poly(3‐hexylthiophene) solutions

Fabian EllerFelix A. WenzelRichard HildnerRemco HavenithEva M. Herzig

A1 Journal Article in SMALL

Spectroscopic manifestations and implications for catalysis of quasi‐d^10 configurations in formal gold(III) complexes

Evgeniya A. TrifonovaIsaac F. LeachWinfried B. de HaasRemco HavenithMoniek TrompJohannes E. M. N. Klein

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin-orbit coupling

Ana V. CunhaRemco HavenithJari van GogFreija De VleeschouwerFrank De ProftWouter Herrebout

A1 Journal Article in MOLECULES

2022

Gold-aluminyl and gold-diarylboryl complexes: bonding and reactivity with carbon dioxide

Diego SorbelliElisa RossiRemco HavenithJohannes E.M.N. KleinLeonardo BelpassiPaola Belanzoni

A1 Journal Article in INORGANIC CHEMISTRY

Homolytic X-H bond cleavage at a gold(III) hydroxide : insights into one-electron events at gold

Silene EngbersIsaac F. LeachRemco HavenithJohannes E. M. N. Klein

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Length-dependent symmetry in narrow chevron-like graphene nanoribbons

R. S. Koen HoutsmaMihaela EnacheRemco HavenithMeike Stöhr

A1 Journal Article in NANOSCALE ADVANCES

Memorial viewpoint for Joop van Lenthe

Gabriel G. Balint-KurtiRia BroerPeter H. M. BudzelaarHubertus J. J. van DamFokke DijkstraHenk EshuisGerrit C. GroenenboomMartyn F. GuestRemco HavenithAnthony J. H. M. Meijer et al.

Editorial material

Modelling structural properties of cyanine dye nanotubes at coarse-grained level

Ilias PatmanidisPaulo C. T. SouzaSelim SamiRemco HavenithAlex H. de VriesSiewert J. Marrink

A1 Journal Article in NANOSCALE ADVANCES

Neutral formazan ligands bound to the fac-(CO)3Re(I) fragment : structural, spectroscopic, and computational studies

Liliana Capulín FloresLucas A. PaulInke SiewertRemco HavenithNoé Zúñiga-VillarrealEdwin Otten

A1 Journal Article in INORGANIC CHEMISTRY

Revisiting formal copper(III) complexes : bridging perspectives with quasi-d^10 configurations

Isaac F. LeachRemco HavenithJohannes E. M. N. Klein

A1 Journal Article in EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Strategies for enhancing the dielectric constant of organic materials

Selim SamiRiccardo AlessandriJeff B. W. WijayaFabian GrünewaldAlex H. de VriesSiewert J. MarrinkRia BroerRemco Havenith

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Toward detection of the molecular parity violation in chiral Ru(acac)3 and Os(acac)3

Marit R. FiechterPi A. B. HaaseNidal SalehPascale SoulardBenoît TremblayRemco HavenithRob G. E. TimmermansPeter SchwerdtfegerJeanne CrassousBenoît Darquié et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY LETTERS

2021

Amphipathic side chain of a conjugated polymer optimizes dopant location toward efficient N-type organic thermoelectrics

Jian LiuGang YeHinderikus G. O. PotgieserMarten KoopmansSelim SamiMohamad Insan NugrahaDiego Rosas VillalvaHengda SunJingjin DongXuwen Yang et al.

A1 Journal Article in ADVANCED MATERIALS

Efficient computation of geometries for gold complexes

Isaac F. LeachLeonardo BelpassiPaola BelanzoniRemco HavenithJohannes E. M. N. Klein

A1 Journal Article in CHEMPHYSCHEM

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

Tom SpeelmanAna V. CunhaR. K. KathirRemco Havenith

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Fullerene derivatives with oligoethylene-glycol side chains : an investigation on the origin of their outstanding transport properties

Jingjin DongSelim SamiDaniel M. BalazsRiccardo AlessandriFatimeh JahaniLi QiuSiewert J. MarrinkRemco HavenithJan C. HummelenMaria A. Loi et al.

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY C

Mechanistic investigations into the catalytic levulinic acid hydrogenation, insight in H/D exchange pathways, and a synthetic route to d(8)-gamma-valerolactone

Qingqing YuanHenk H. van de BovenkampZhenlei ZhangAnna S. PiskunSelim SamiRemco HavenithHero J. HeeresPeter J. Deuss

A1 Journal Article in ACS CATALYSIS

Periodoannulenes : a generalized annulene-within-an-annulene paradigm for combined sigma and pi ring currents

Patrick W. FowlerRemco Havenith

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Q-Force : quantum mechanically augmented molecular force fields

Selim SamiMaximilian F. S. J. MengerShirin FarajiRia BroerRemco Havenith

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The electronic structure of carbones revealed : insights from valence bond theory

Remco HavenithAna V. CunhaJohannes E. M. N. KleinFrancesca PerolariXintao Feng

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Total synthesis of the alleged structure of crenarchaeol enables structure revision

Mira HolzheimerJaap S. Sinninghe DamsteStefan SchoutenRemco HavenithAna V. CunhaAdriaan J. Minnaard

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020

Electronic control of spin-crossover properties in four-coordinate bis(formazanate) iron(II) complexes

Francesca MiloccoFolkert de VriesImke M. A. BartelsRemco HavenithJordi CireraSerhiy DemeshkoFranc MeyerEdwin Otten

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering long-range order in supramolecular assemblies on surfaces : the paramount role of internal double bonds in discrete long-chain naphthalenediimides

Jose Augusto BerrocalG. Henrieke HeidemanBas F. M. de WaalMihaela EnacheRemco HavenithMeike StohrE. W. MeijerBen L. Feringa

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How ethylene glycol chains enhance the dielectric constant of organic semiconductors : molecular origin and frequency dependence

Selim SamiRiccardo AlessandriRia BroerRemco Havenith

A1 Journal Article in ACS APPLIED MATERIALS & INTERFACES

N-type organic thermoelectrics : demonstration of ZT > 0.3

Jian LiuBas van der ZeeRiccardo AlessandriSelim SamiJingjin DongMohamad I. NugrahaAlex J. BarkerSylvia RoussevaLi QiuXinkai Qiu et al.

A1 Journal Article in NATURE COMMUNICATIONS

Orbital decomposition of the carbon chemical shielding tensor in gold(I) N-heterocyclic carbene complexes

Maria A. IzquierdoFrancesco TarantelliRia BroerGiovanni BistoniLeonardo BelpassiRemco Havenith

A1 Journal Article in EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Reduced common molecular orbital basis for nonorthogonal configuration interaction

R. K. KathirCoen de GraafRia BroerRemco Havenith

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Resolving donor-acceptor interfaces and charge carrier energy levels of organic semiconductors with polar side chains

Riccardo AlessandriSelim SamiJonathan BarnoudAlex H. de VriesSiewert J. MarrinkRemco Havenith

A1 Journal Article in ADVANCED FUNCTIONAL MATERIALS

2019

BxGe120/+ clusters with x=1-4 : germanium tubes stabilized by three and four boron dopants

Hung Tan PhamHelena Girame RizzoRemco HavenithMinh Tho Nguyen

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Comparing the self-assembly of sexiphenyl-dicarbonitrile on graphite and graphene on Cu(111)

Nico SchmidtJun LiStefano GottardiJuan Carlos Moreno-LopezMihaela EnacheLeticia MonjasRamon van der VlagRemco HavenithAnna K. H. HirschMeike Stohr

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Coverage-controlled polymorphism of H-bonded networks on Au(111)

Nico SchmidtMihaela EnacheLaura MagginiRemco HavenithDavide BonifaziMeike Stohr

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Low-dimensional metal-organic coordination structures on graphene

Jun LiLeonid SolianykNico SchmidtBrian BakerStefano GottardiJuan Carlos Moreno LopezMihaela EnacheLeticia MonjasRamon van der VlagRemco Havenith et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Singlet fission rate : optimized packing of a molecular pair : ethylene as a model

Alexandr ZaykovPetr FelkelEric A. BuchananMilena JovanovicRemco HavenithR. K. KathirRia BroerZdenek HavlasJosef Michl

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2018

Biobased chemicals : 1,2,4-benzenetriol, selective deuteration and dimerization to bifunctional aromatic compounds

Caelan RandolphCiaran W. LahiveSelim SamiRemco HavenithHero J. HeeresPeter J. Deuss

A1 Journal Article in ORGANIC PROCESS RESEARCH & DEVELOPMENT

Can the dielectric constant of fullerene derivatives be enhanced by side-chain manipulation? : a predictive first-principles computational study

Selim SamiPi A. B. HaaseRiccardo AlessandriRia BroerRemco Havenith

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Identification and tunable optical coherent control of transition-metal spins in silicon carbide

Tom BosmaGerrit J. J. LofCarmem M. GilardoniOlger V. ZwierFreddie HendriksBjorn MagnussonAlexandre EllisonAndreas GällströmIvan G. IvanovN. T. Son et al.

A1 Journal Article in NPJ QUANTUM INFORMATION

Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions

Guillaume AckeSofie Van DammeRemco HavenithPatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

The magnetic fingerprint of dithiazolyl-based molecule magnets

Tommaso FranceseJordi Ribas-ArinoJuan J. NovoaRemco HavenithRia BroerCoen de GraafMerce Deumal

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The pentagonal-pyramidal hexamethylbenzene dication : many shades of coordination chemistry at carbon

Johannes E. M. N. KleinRemco HavenithGerald Knizia

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

Valence bonds in elongated boron clusters

Athanasios G. ArvanitidisKie Zen LimRemco HavenithArnout Ceulemans

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

2017

13C NMR spectroscopy of N-heterocyclic carbenes can selectively probe σ donation in gold(I) complexes

Demian MarchioneMaria A IzquierdoGiovanni BistoniRemco HavenithAlceo MacchioniDaniele ZuccacciaFrancesco TarantelliLeonardo Belpassi

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

Meilani WibowoRia BroerRemco Havenith

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Bonding in B₂ and B₂⁺ : insights from full configuration interaction and valence bond studies

Zahid RashidJoop H van LentheRemco Havenith

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations

Riccardo AlessandriJaakko J UusitaloAlex H de VriesRemco HavenithSiewert J Marrink

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics

Li QiuJian LiuRiccardo AlessandriXinkai QiuMarten KoopmansRemco HavenithSiewert J MarrinkRyan C ChiechiL Jan Anton KosterJan C Hummelen

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

NMR shieldings from density functional perturbation theory : GIPAW versus all-electron calculations

GA de WijsR LaskowskiP BlahaRemco HavenithG KresseM Marsman

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

The rational design of a Au(I) precursor for focused electron beam induced deposition

Ali MarashdehThiadrik TiesmaNiels JC van VelzenSjoerd HarderRemco HavenithJeff TM De HossonWillem F van Dorp

A1 Journal Article in BEILSTEIN JOURNAL OF NANOTECHNOLOGY

The role of connectivity on electronic properties of lead iodide perovskite-derived compounds

Machteld E KammingaGilles A de WijsRemco HavenithGraeme R BlakeThomas TM Palstra

A1 Journal Article in INORGANIC CHEMISTRY

2016

Aromatic character of planar boron-based clusters revisited by ring current calculations

Hung Tan PhamKie Zen LimRemco HavenithMinh Tho Nguyen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van DammeGuillaume AckeRemco HavenithPatrick Bultinck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge recombination suppressed by destructive quantum interference in heterojunction materials

Roel TempelaarL Jan Anton KosterRemco HavenithJasper KnoesterThomas LC Jansen

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY LETTERS

Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen

Brian J DukeRemco Havenith

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

Improving the force field description of tyrosine-choline cation-π interactions : QM investigation of phenol-N(Me)₄⁺ interactions

Hanif M KhanCedric GrauffelRia BroerAlexander D, Jr MacKerellRemco HavenithNathalie Reuter

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Is C50 a superaromat? : evidence from electronic structure and ring current calculations

Ana Sanz MatiasRemco HavenithManuel AlcamiArnout Ceulemans

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Promising strategy to improve charge separation in organic photovoltaics : installing permanent dipoles in PCBM analogues

Hilde D de GierFatemeh JahaniRia BroerJan C HummelenRemco Havenith

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Stabilization of the low-spin state in a mononuclear Iron(II) complex and high-temperature cooperative spin crossover mediated by hydrogen bonding

Sipeng ZhengNiels RM ReintjensMaxime A SieglerOlivier RoubeauElisabeth BouwmanAndrii RudavskyiRemco HavenithSylvestre Bonnet

A1 Journal Article in CHEMISTRY-A EUROPEAN JOURNAL

2015

Measurement of the acoustic-to-optical phonon coupling in multicomponent systems

A CarettaMC DonkerDW PerdokD AbbaszadehAO PolyakovRemco HavenithTTM PalstraPHM van Loosdrecht

A1 Journal Article in PHYSICAL REVIEW B

On the relation between local and charge-transfer exciton binding energies in organic photovoltaic materials

Hilde D de GierR BroerRemco Havenith

Planar homotropenylium cation : a transition state with reversed aromaticity

Christopher M GibsonRemco HavenithPatrick W FowlerLeonardus W Jenneskens

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives

Slavko RadenkovicJelena TošovićRemco HavenithPatrick Bultinck

A1 Journal Article in CHEMPHYSCHEM

Strategy for enhancing the dielectric constant of organic semiconductors without sacrificing charge carrier mobility and solubility

Solmaz TorabiFatemeh JahaniIneke Van SeverenCatherine KanimozhiSatish PatilRemco HavenithRyan C. ChiechiLaurence LutsenDirk J. M. VanderzandeThomas J. Cleij et al.

A1 Journal Article in ADVANCED FUNCTIONAL MATERIALS

2014

Computational approach to the study of thermal spin crossover phenomena

Andrii RudavskyiCarmen SousaCoen de GraafRemco HavenithRia Broer

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone

Dumitru-Claudiu SergentuRèmi MauriceRemco HavenithRia BroerDaniel Roca-Sanjuan

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of push-pull group substitution patterns on excited state properties of donor-acceptor co-monomers and their trimers

Hilde D de GierBernd J RietbergRia BroerRemco Havenith

A1 Journal Article in COMPUTATIONAL AND THEORETICAL CHEMISTRY

Non-innocent side-chains with dipole moments in organic solar cells improve charge separation

Hilde D de GierRia BroerRemco Havenith

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stabilizing cations in the backbones of conjugated polymers

Thomas P VoortmanHilde D de GierRemco HavenithRyan C Chiechi

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY C

The behaviour of charge distributions in dielectric media

Piet Th van DuijnenHilde D de GierRia BroerRemco Havenith

A1 Journal Article in CHEMICAL PHYSICS LETTERS

The homotropenylium cation : a system with a pinched π ring current

Mark LillingtonRemco HavenithPatrick W FowlerJon BakerLeonardus W Jenneskens

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2008

Evidence from current-density mapping for sigma-delocalisation in the aromatic hexaiodobenzene cation

Remco HavenithPW FOWLERStijn FiasPatrick Bultinck

A1 Journal Article in TETRAHEDRON LETTERS