All Stories

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

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Dr Remco W.A. Havenith

  2. Computational approach to the study of thermal spin crossover phenomena

    Article • The Journal of Chemical Physics, May 2014, American Institute of Physics

    Dr Remco W.A. Havenith

  3. Stabilizing cations in the backbones of conjugated polymers

    Article • Journal of Materials Chemistry C, January 2014, Royal Society of Chemistry

    Dr Remco W.A. Havenith

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Remco W.A. Havenith

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  6. Particle on a Boron Disk: Ring Currents and Disk Aromaticity in B202–

    Article • Inorganic Chemistry, September 2013, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

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

    Article • The Journal of Physical Chemistry A, August 2013, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  8. Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior

    Article • The Journal of Physical Chemistry C, August 2013, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  9. Modern plastic solar cells: materials, mechanisms and modeling

    Article • Materials Today, July 2013, Elsevier

    Dr Remco W.A. Havenith

  10. The Influence of Side‐Chain Position on the Optoelectronic Properties of a Red‐Emitting Conjugated Polymer

    Article • Macromolecular Chemistry and Physics, March 2013, Wiley

    Dr Remco W.A. Havenith

  11. Molecular and solid state structure of 4,4′-bis(tetrahydrothiopyranyl)

    Article • Journal of Molecular Structure, March 2013, Elsevier

    Dr Remco W.A. Havenith

  12. Using Raman spectroscopy to understand the origin of the phase transition observed in the crystalline sulfur based amino acid l-methionine

    Article • Vibrational Spectroscopy, March 2013, Elsevier

    Dr Remco W.A. Havenith, Professor Heloisa Bordallo

  13. Synthesis and Structural Characterization of Heteroboroxines with MB2O3 Core (M = Sb, Bi, Sn)

    Article • Inorganic Chemistry, January 2013, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  14. Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  15. Explorative computational study of the singlet fission process

    Article • Molecular Physics, October 2012, Taylor & Francis

    Dr Remco W.A. Havenith

  16. Resonance and Aromaticity: An Ab Initio Valence Bond Approach

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  18. Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts

    Article • Catalysis Today, November 2011, Elsevier

    Dr Remco W.A. Havenith

  19. π-dimerization of pleiadiene radical cations at low temperatures revealed by UV–vis spectroelectrochemistry and quantum theory

    Article • Journal of Solid State Electrochemistry, September 2011, Springer Science + Business Media

    Dr Franti Hartl, Dr Remco W.A. Havenith

  20. Density Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters

    Article • The Journal of Physical Chemistry C, August 2011, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  21. Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  22. A Redox Asymmetric, Cyclometalated Ruthenium Dimer: Toward Upconversion Dyes in Dye-Sensitized TiO2 Solar Cells

    Article • Organometallics, October 2010, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  23. A comparison of approaches to estimate the resonance energy

    Article • Theoretical Chemistry Accounts, August 2010, Springer Science + Business Media

    Dr Remco W.A. Havenith

  24. Cyclometalated Organoruthenium Complexes for Application in Dye-Sensitized Solar Cells

    Article • Organometallics, March 2010, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  25. Selective para-Halogenation and Dimerization of N,C,N′-Arylruthenium(II) and -(III) 2,2′:6′,2′′-Terpyridine Cations

    Article • Journal of the American Chemical Society, January 2010, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  26. Comparison of ring currents evaluated consistently at density functional and Hartree–Fock levels

    Article • Molecular Physics, December 2009, Taylor & Francis

    Dr Remco W.A. Havenith, Dr Benjamin J Irving

  27. Redox Chemistry and Electronic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine-Bridged Diruthenium Complexes Controlled by N,C,N′-BisCyclometalated Ligands

    Article • Inorganic Chemistry, June 2009, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  28. Consequences ofN,C,N′- andC,N,N′-Coordination Modes on Electronic and Photophysical Properties of Cyclometalated Aryl Ruthenium(II) Complexes

    Article • Inorganic Chemistry, March 2009, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  29. Theoretical Study of the Stable Radicals Galvinoxyl, Azagalvinoxyl and Wurster’s Blue Perchlorate in the Solid State

    Article • The Journal of Physical Chemistry A, July 2008, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  30. Aromaticity of planar Si6rings in silicon–lithium clusters

    Article • Molecular Physics, July 2008, Taylor & Francis

    Dr Remco W.A. Havenith, Professor Aristides Dimitrios Zdetsis

  31. Synthesis, Structure, and Catalytic Performance of Diastereopure Five-Coordinated NCN-Pincer Palladium(II) Complexes Bearing Bulky Amino Acid Substituents

    Article • Organometallics, May 2008, American Chemical Society (ACS)

    Bert Klein Gebbink, Dr Remco W.A. Havenith

  32. Evidence from current-density mapping for σ-delocalisation in the aromatic hexaiodobenzene cation

    Article • Tetrahedron Letters, February 2008, Elsevier

    Dr Remco W.A. Havenith

  33. Diorganoruthenium Complexes Incorporating Noninnocent [C6H2(CH2ER2)2-3,5]22- (E = N, P) Bis-Pincer Bridging Ligands:  Synthesis, Spectroelectrochemistry, and DFT Studies

    Article • Inorganic Chemistry, December 2007, American Chemical Society (ACS)

    Dr Franti Hartl, Dr Remco W.A. Havenith

  34. Ipsocentric ring currents in density functional theory

    Article • Chemical Physics Letters, December 2007, Elsevier

    Dr Remco W.A. Havenith

  35. On the Structure of Cross‐Conjugated 2,3‐Diphenylbutadiene

    Article • European Journal of Organic Chemistry, September 2007, Wiley

    Dr Remco W.A. Havenith

  36. 2,6-Bis(oxazolinyl)phenylnickel(II) Bromide and 2,6-Bis(ketimine)phenylnickel(II) Bromide:  Synthesis, Structural Features, and Redox Properties

    Article • Organometallics, June 2007, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  37. Structural and electronic properties of the fullerene isomers ofSi38: A systematic theoretical study

    Article • Physical Review B, April 2007, American Physical Society (APS)

    Dr Remco W.A. Havenith

  38. The Phenalenyl Motif: A Magnetic Chameleon

    Article • Chemistry - A European Journal, February 2007, Wiley

    Dr Remco W.A. Havenith

  39. On the interpretation of valence bond wavefunctions

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  40. Weak distance dependence of through-bond interactions in tetrahydro-4H-thiopyran-4-ylidene end-capped oligo(cyclohexylidenes); a computational survey

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  41. (P-Bis(pentafluorophenyl) substituted) PCP-pincer Ru(II) complexes: A theoretical study of the molecular structure and electronic properties

    Article • Journal of Organometallic Chemistry, October 2006, Elsevier

    Dr Remco W.A. Havenith

  42. 1H and 13C NMR assignments of the three dicyclopenta-fused pyrene congeners

    Article • Tetrahedron, June 2006, Elsevier

    Dr Remco W.A. Havenith

  43. Orbital interactions expressed in resonance structures: An approach to compute stabilisation of cyclobutanediyl diradicals

    Article • Journal of Molecular Structure THEOCHEM, April 2006, Elsevier

    Dr Remco W.A. Havenith

  44. Electric and Magnetic Properties Computed for Valence Bond Structures:  Is There a Link between Pauling Resonance Energy and Ring Current?

    Article • The Journal of Organic Chemistry, March 2006, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  45. Persistence of Paratropic Ring Currents in Nonplanar, Tub-Shaped Geometries of 1,3,5,7-Cyclooctatetraene

    Article • Organic Letters, March 2006, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  46. A Novel Heteroditopic Terpyridine-Pincer Ligand as Building Block for Mono- and Heterometallic Pd(II) and Ru(II) Complexes

    Article • Inorganic Chemistry, February 2006, American Chemical Society (ACS)

    Dr Franti Hartl, Dr Remco W.A. Havenith

  47. The origin of the ring current in the all-metal aromatic, Al42?

    Article • Physical Chemistry Chemical Physics, January 2006, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  48. Coupled valence bond theory

    Article • Chemical Physics Letters, October 2005, Elsevier

    Dr Remco W.A. Havenith

  49. A Ruthenium(II) Complex Stabilized by a Highly Fluorinated PCP Pincer Ligand

    Article • Organometallics, August 2005, American Chemical Society (ACS)

    Dr Franti Hartl, Dr Remco W.A. Havenith

  50. The Electronic Structure of Inorganic Benzenes:  Valence Bond and Ring-Current Descriptions

    Article • Inorganic Chemistry, June 2005, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  51. σ-Aromaticity in H3

    Article • Chemical Physics Letters, May 2005, Elsevier

    Dr Remco W.A. Havenith

  52. An ab Initio Valence Bond Study on Cyclopenta-Fused Naphthalenes and Fluoranthenes

    Article • The Journal of Organic Chemistry, May 2005, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  53. The GAMESS-UK electronic structure package: algorithms, developments and applications

    Article • Molecular Physics, March 2005, Taylor & Francis

    Dr Remco W.A. Havenith

  54. CP-arene oxides: the ultimate, active mutagenic forms of cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAHs)

    Article • Mutation Research/Genetic Toxicology and Environmental Mutagenesis, March 2005, Elsevier

    Dr Remco W.A. Havenith

  55. A Unified Orbital Model of Delocalised and Localised Currents in Monocycles, from Annulenes to Azabora‐heterocycles

    Article • Chemistry - A European Journal, January 2005, Wiley

    Dr Remco W.A. Havenith

  56. Di-epoxides of the three isomeric dicyclopenta-fused pyrenes: ultimate mutagenic active agents

    Article • Mutation Research/Genetic Toxicology and Environmental Mutagenesis, November 2004, Elsevier

    Dr Remco W.A. Havenith

  57. Ab initio calculations on various sialic acids provide valuable information about sialic acid-specific enzymes

    Article • Journal of Molecular Structure THEOCHEM, May 2004, Elsevier

    Dr Remco W.A. Havenith

  58. Ring Currents as Probes of the Aromaticity of Inorganic Monocycles: P‐5, As‐5, S2N2, S3N‐2, S4N+3, S4N2+...

    Article • ChemInform, April 2004, Wiley

    Dr Remco W.A. Havenith

  59. Localization and Reversal of Paratropic Ring Currents in Molecules with Formal Antiaromatic Electron Counts

    Article • ChemInform, March 2004, Wiley

    Dr Remco W.A. Havenith

  60. Calibration of the n-electron valence state perturbation theory approach

    Article • The Journal of Chemical Physics, March 2004, American Institute of Physics

    Dr Remco W.A. Havenith

  61. Ring Currents as Probes of the Aromaticity of Inorganic Monocycles : P5−, As5−, S2N2, S3N3−, S4N3+, S4N4...

    Article • Chemistry - A European Journal, February 2004, Wiley

    Dr Remco W.A. Havenith

  62. A valence bond study of the σ and π aromatic species Al42−

    Article • Chemical Physics Letters, February 2004, Elsevier

    Dr Remco W.A. Havenith

  63. Which π-clamped conjugated monocycles exhibit ring currents?

    Article • Organic & Biomolecular Chemistry, January 2004, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  64. Aromaticity and antiaromaticity of LixAl4clusters: Ring current patterns versus electron counting

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  65. Cyclopent[b,c]acenaphthylene: An elusive isomer of pyracylene with the ring currents of an annelated pentalene

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  66. Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  67. Photoinduced Charge Separation in Cyclohexylidene‐Based Donor−(σ‐Bridge)−Acceptor Compounds − Building Blocks for Materials

    Article • European Journal of Organic Chemistry, July 2003, Wiley

    Dr Remco W.A. Havenith

  68. Perimeter Effects on Ring Currents in Polycyclic Aromatic Hydrocarbons: Circumcoronene and Two Hexabenzocoronenes

    Article • Chemistry - A European Journal, June 2003, Wiley

    Dr Remco W.A. Havenith

  69. Paratropic ring currents in cubane

    Article • Chemical Physics Letters, April 2003, Elsevier

    Dr Remco W.A. Havenith

  70. The structure and first 1H NMR spectral assignment of piperazine-C60 adducts

    Article • Tetrahedron Letters, April 2003, Elsevier

    Dr Remco W.A. Havenith

  71. Trimerization of Ethyne:  Growth and Evolution of Ring Currents in the Formation of the Benzene Ring

    Article • The Journal of Physical Chemistry A, February 2003, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  72. The diatropic σ ring currents of [π2s + π2s + π2s] pericyclic transition states

    Article • Chemical Communications, February 2003, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  73. Valence bond descriptions of benzene and cyclobutadiene and their counterparts with localized bonds

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Dr Remco W.A. Havenith

  74. Ring currents that survive bond alternation in constrained 8π and 6π monocycles

    Article • Chemical Physics Letters, January 2003, Elsevier

    Dr Remco W.A. Havenith

  75. Control of the Diatropic π Ring Current in Strained Benzenes:  Effects of Annelation with Cyclopropa, Cyclobuta, and Cyclobutadieno Clamping Groups

    Article • The Journal of Organic Chemistry, June 2002, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  76. Ring Current Patterns in Annelated Bicyclic Polyenes

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  77. Paratropic Delocalized Ring Currents in Flattened Cyclooctatetraene Systems with Bond Alternation

    Article • Angewandte Chemie, May 2002, Wiley

    Dr Remco W.A. Havenith

  78. Paratropic Delocalized Ring Currents in Flattened Cyclooctatetraene Systems with Bond Alternation

    Article • Angewandte Chemie International Edition, May 2002, Wiley

    Dr Remco W.A. Havenith

  79. Ring Currents in a Proposed System Containing Planar Hexacoordinate Carbon, CB62−

    Article • Chemistry - A European Journal, March 2002, Wiley

    Dr Remco W.A. Havenith

  80. Selection rules for ring currents in radial π systems: trannulene substructures in hydrogenated fullerene cages

    Article • Journal of the Chemical Society Perkin Transactions 2, February 2002, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  81. Stability and Aromaticity of the Cyclopenta-Fused Pyrene Congeners

    Article • Journal of the American Chemical Society, February 2002, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  82. Substituent effects on induced current densities in penta- and heptafulvenes

    Article • Journal of the Chemical Society Perkin Transactions 2, February 2002, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  83. TURTLE – A gradient VBSCF Program Theory and Studies of Aromaticity

    Article • January 2002, Elsevier

    Dr Remco W.A. Havenith

  84. Local and Global Paratropic and Diatropic Ring Currents in Pyrene and Its Cyclopenta-Fused Congeners

    Article • European Journal of Organic Chemistry, January 2002, Wiley

    Dr Remco W.A. Havenith

  85. Survival and extinction of delocalised ring currents in clamped benzenes

    Article • Chemical Communications, October 2001, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  86. Aromaticity of Pyrene and Its Cyclopentafused CongenersResonance and NICS Criteria. An Ab Initio Valence Bond Analysis in Terms of Kekulé Resonance Structures

    Article • The Journal of Physical Chemistry A, March 2001, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  87. ChemInform Abstract: Through‐Bond Orbital Coupling in End‐Functionalized Bicyclohexylidenes — Photoelectron Spectroscopy and ab initio SCF—MO Calculations.

    Article • ChemInform, January 2001, Wiley

    Dr Remco W.A. Havenith

  88. Möbius aromaticity in small [n] trans‐annulenes?

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Dr Remco W.A. Havenith

  89. Mapping the modification of ring currents induced by cyclopenta-fusion on a naphthalene core

    Article • Journal of the Chemical Society Perkin Transactions 2, January 2001, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  90. Through-Bond Orbital Coupling in End-Functionalized Bicyclohexylidenes − Photoelectron Spectroscopy and Ab initio SCF−MO Calculations

    Article • European Journal of Organic Chemistry, July 2000, Wiley

    Dr Remco W.A. Havenith

  91. ChemInform Abstract: Triscyclopenta[cd,fg,jk]pyrene: Another Congener of the Externally Cyclopenta‐Fused Pyrene Series.

    Article • ChemInform, September 1999, Wiley

    Dr Remco W.A. Havenith

  92. The excitation energies of 1,1′-bicyclohexylidene and 1,1′:4′,1″-tercyclohexylidene.

    Article • Chemical Physics, July 1999, Elsevier

    Dr Remco W.A. Havenith

  93. Triscyclopenta[cd,fg,jk]pyrene: another congener of the externally cyclopenta-fused pyrene series

    Article • Chemical Communications, January 1999, Royal Society of Chemistry

    Dr Remco W.A. Havenith

  94. The effect of syn–anti isomerism on the lowest valence transitions of 1,1′-bicyclohexylidene. An ab initio MRDCI investigation

    Article • Chemical Physics Letters, January 1998, Elsevier

    Dr Remco W.A. Havenith

  95. The lowest valence transitions of 1,1′-bicyclohexylidene and 1,1′;4′,1′-tercyclohexylidene. An ab initio MRDCI study

    Article • Chemical Physics, December 1997, Elsevier

    Dr Remco W.A. Havenith

  96. Oligo(cyclohexylidenes): Parent Compounds and End-Functionalized Derivatives

    Article • The Journal of Organic Chemistry, July 1995, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  97. Diastereoselective condensation reactions with an easily accessible intramolecularly coordinated zinc-enamine. Molecular structure of a self-assembled polymer of diethylzinc and zinc-aldolates

    Article • The Journal of Organic Chemistry, July 1993, American Chemical Society (ACS)

    Dr Remco W.A. Havenith

  98. Condensation reactions of α-amino-zincenamines with aldehydes; Application to indolizines

    Article • Tetrahedron Letters, December 1992, Elsevier

    Dr Remco W.A. Havenith