All Stories

  1. Nature of the Ru−NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

    Article • ChemistryOpen, March 2017, Wiley

    Professor Matthias Bickelhaupt

  2. Asymmetric identity S N 2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

    Article • International Journal of Mass Spectrometry, February 2017, Elsevier

    Professor Matthias Bickelhaupt

  3. Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers

    Article • The Journal of Physical Chemistry A, January 2017, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  4. B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  5. Silylene-Induced Reduction of [Mn2(CO)10]: Formation of a Five-Coordinate Silicon(IV) Complex with an O-Bound [(OC)4Mn=Mn(CO)4]2-Ligand

    Article • European Journal of Inorganic Chemistry, December 2016, Wiley

    Professor Matthias Bickelhaupt

  6. Enhanced π-Back-Donation as a Way to Higher Coordination Numbers in d10[M(NHC)n] Complexes: A DFT Study

    Article • Chemistry - A European Journal, December 2016, Wiley

    Professor Matthias Bickelhaupt

  7. Formation of a Trifluorophosphane Platinum(II) Complex by P−F Bond Activation of Phosphorus Pentafluoride with a Pt0 Complex

    Article • Chemistry - A European Journal, November 2016, Wiley

    Professor Matthias Bickelhaupt

  8. Inside Cover: Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model (Chem. Asian J. 23/2016)

    Article • Chemistry - An Asian Journal, November 2016, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  9. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model

    Article • Chemistry - An Asian Journal, November 2016, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  10. Understanding the Oxidative Addition of σ-Bonds to Group 13 Compounds

    Article • Chemistry - A European Journal, July 2016, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  11. Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

    Article • Chemistry - A European Journal, March 2016, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  12. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

    Article • ChemistryOpen, February 2016, Wiley

    Professor Matthias Bickelhaupt

  13. Inside Back Cover: Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects (Chem. Eur. J. 13/2016)

    Article • Chemistry - A European Journal, February 2016, Wiley

    Professor Matthias Bickelhaupt

  14. Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

    Article • Chemistry - A European Journal, February 2016, Wiley

    Professor Matthias Bickelhaupt

  15. Inside Cover: Source of Cooperativity in Halogen-Bonded Haloamine Tetramers (ChemPhysChem 4/2016)

    Article • ChemPhysChem, February 2016, Wiley

    Professor Matthias Bickelhaupt

  16. Source of Cooperativity in Halogen-Bonded Haloamine Tetramers

    Article • ChemPhysChem, January 2016, Wiley

    Professor Matthias Bickelhaupt

  17. Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60

    Article • Chemistry - A European Journal, December 2015, Wiley

    Dr Israel Fernandez, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  18. Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins

    Article • Nature Communications, November 2015, Nature

    Prof. Dr. Jasmin Mecinovic, Professor Matthias Bickelhaupt

  19. Inside Back Cover: Selective C−H and C−C Bond Activation: Electronic Regimes as a Tool for Designing d10MLnCatalysts (Chem. Asian J. 10/2015)

    Article • Chemistry - An Asian Journal, September 2015, Wiley

    Professor Matthias Bickelhaupt

  20. Selective C−H and C−C Bond Activation: Electronic Regimes as a Tool for Designing d10MLnCatalysts

    Article • Chemistry - An Asian Journal, July 2015, Wiley

    Professor Matthias Bickelhaupt

  21. Understanding the Reactivity of Endohedral Metallofullerenes: C78versus Sc3N@C78

    Article • Chemistry - A European Journal, February 2015, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  22. Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen–Halide Bond Strength and Acidity Trends in Organic Chemistry?

    Article • Journal of Chemical Education, February 2015, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  23. Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels–Alder Cycloadditions

    Article • The Journal of Organic Chemistry, January 2015, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  24. Bite-angle bending as a key for understanding group-10 metal reactivity of d10-[M(NHC)2] complexes with sterically modest NHC ligands

    Article • Chemical Science, January 2015, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  25. Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes

    Article • Nature Communications, November 2014, Springer Science + Business Media

    Professor Matthias Bickelhaupt

  26. Reactions of the Donor-Stabilized Silylene Bis[N,N′-diisopropyl-benzamidinato(−)]silicon(II) with Brønsted Acids

    Article • Chemistry - A European Journal, October 2014, Wiley

    Professor Matthias Bickelhaupt

  27. Controlling the oxidative addition of aryl halides to Au(I)

    Article • Journal of Computational Chemistry, September 2014, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  28. Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng 2 @C 60 (Ng = He to Xe)

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  29. Inside Cover: New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility (Chem. Eur. J. 36/2014)

    Article • Chemistry - A European Journal, August 2014, Wiley

    Professor Matthias Bickelhaupt

  30. Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Lewis Acid/Base Reactions with Triorganylboranes

    Article • Chemistry - A European Journal, August 2014, Wiley

    Professor Matthias Bickelhaupt

  31. Thermodynamics of the CuII μ-Thiolate and CuI Disulfide Equilibrium: A Combined Experimental and Theoretical Study

    Article • Inorganic Chemistry, August 2014, American Chemical Society (ACS)

    Dr Sylvestre Bonnet, Professor Matthias Bickelhaupt

  32. New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility

    Article • Chemistry - A European Journal, July 2014, Wiley

    Professor Matthias Bickelhaupt

  33. Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and Their Metal Complexes: Cytosine and Adenine

    Article • Chemistry - A European Journal, July 2014, Wiley

    Professor Matthias Bickelhaupt

  34. Top-Beiträge aus unseren Schwesterzeitschriften: Angew. Chem. 47/2015

    Article • Angewandte Chemie International Edition, July 2014, Wiley

    Professor Matthias Bickelhaupt

  35. Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X

    Article • Journal of Molecular Modeling, June 2014, Springer Science + Business Media

    Professor Matthias Bickelhaupt

  36. The many faces of halogen bonding: a review of theoretical models and methods

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2014, Wiley

    Dr Sebastian Kozuch, Professor Matthias Bickelhaupt

  37. Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of C α - and C γ -Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe 2 (CH 2 ) n X (R = Me, Et; n = 1, 3; X = Functional Group)

    Article • Organometallics, June 2014, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  38. Diastereoselective One-Pot Synthesis of Tetrafunctionalized 2-Imidazolines

    Article • The Journal of Organic Chemistry, June 2014, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  39. The Donor-Stabilized Silylene Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Synthesis, Electronic Structure, and Reactivity

    Article • Chemistry - A European Journal, June 2014, Wiley

    Professor Matthias Bickelhaupt

  40. Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T-Hg-T Base Pair

    Article • The Journal of Physical Chemistry, May 2014, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Professor Yoshiyuki Tanaka

  41. The EDA Perspective of Chemical Bonding

    Article • May 2014, Wiley

    Professor Matthias Bickelhaupt

  42. Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions

    Article • Chemistry - A European Journal, April 2014, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Jasmin Mecinovic

  43. Ene-ene-yne Reactions: Activation Strain Analysis and the Role of Aromaticity

    Article • Chemistry - A European Journal, February 2014, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  44. Understanding E2 versus SN 2 Competition under Acidic and Basic Conditions

    Article • ChemistryOpen, January 2014, Wiley

    Professor Matthias Bickelhaupt

  45. The substituent effect on benzene dications

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

    Professor Matthias Bickelhaupt

  46. The activation strain model and molecular orbital theory: understanding and designing chemical reactions

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  47. B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

    Article • Organic & Biomolecular Chemistry, January 2014, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Professor Marcel Swart

  48. ChemInform Abstract: Reactivity in Nucleophilic Vinylic Substitution (SNV): SNVπversus SNVσMechanistic Dichotomy.

    Article • ChemInform, December 2013, Wiley

    Professor Matthias Bickelhaupt

  49. Origin of the “endo rule” in Diels-Alder reactions

    Article • Journal of Computational Chemistry, November 2013, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  50. Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium‐Catalyzed Acetylene [2+2+2] Cyclotrimerization

    Article • ChemPhysChem, November 2013, Wiley

    Professor Marcel Swart, Dr Laura Orian, Professor Matthias Bickelhaupt

  51. How the disulfide conformation determines the disulfide/thiol redox potential

    Article • Journal of Biomolecular Structure and Dynamics, November 2013, Taylor & Francis

    Professor Matthias Bickelhaupt

  52. Back Cover: In Silico Design of Heteroaromatic Half-Sandwich Rh I Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect (Chem. Eur. J. 40/2013)

    Article • Chemistry - A European Journal, September 2013, Wiley

    Dr Laura Orian, Professor Matthias Bickelhaupt

  53. Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(IV) Complexes with Two Bidentate Monoanionic N , S -Pyridine-2-thiolato(−) Ligands

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

    Professor Matthias Bickelhaupt

  54. Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes

    Article • Journal of the American Chemical Society, September 2013, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  55. Reactivity in Nucleophilic Vinylic Substitution (S N V):S N Vπ versus S N Vσ Mechanistic Dichotomy

    Article • The Journal of Organic Chemistry, September 2013, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  56. In Silico Design of Heteroaromatic Half-Sandwich RhICatalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect

    Article • Chemistry - A European Journal, September 2013, Wiley

    Professor Matthias Bickelhaupt

  57. Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates

    Article • Chemistry - A European Journal, August 2013, Wiley

    Professor Matthias Bickelhaupt

  58. B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands

    Article • ChemistryOpen, August 2013, Wiley

    Professor Matthias Bickelhaupt, Professor Giampaolo Barone

  59. Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 ® CH4+H−

    Article • Molecules, July 2013, MDPI AG

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  60. Erratum: Inter- and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Professor Matthias Bickelhaupt, Professor Marcel Swart, Prof. Dr. Miquel Solà

  61. Self-Assembly of N 3 -Substituted Xanthines in the Solid State and at the Solid–Liquid Interface

    Article • Langmuir, June 2013, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Professor Paolo Samorì

  62. Cover Picture: Nonlinear d10 -ML2 Transition-Metal Complexes (ChemistryOpen 3/2013)

    Article • ChemistryOpen, June 2013, Wiley

    Professor Matthias Bickelhaupt

  63. Nonlinear d10 -ML2 Transition-Metal Complexes

    Article • ChemistryOpen, June 2013, Wiley

    Professor Matthias Bickelhaupt

  64. Nonlinear d10 -ML2 Transition-Metal Complexes

    Article • ChemistryOpen, May 2013, Wiley

    Professor Matthias Bickelhaupt

  65. ChemInform Abstract: X2Y2Isomers: Tuning Structure and Relative Stability Through Electronegativity Differences (X: H, Li, Na, F, Cl, Br, I; Y: O, S, Se, Te).

    Article • ChemInform, April 2013, Wiley

    Professor Matthias Bickelhaupt

  66. Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

    Article • Chemistry - A European Journal, April 2013, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  67. Stereodivergent S N 2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies

    Article • Journal of the American Chemical Society, March 2013, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  68. X 2 Y 2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)

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

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  69. Supramolecular H-bonded porous networks at surfaces: exploiting primary and secondary interactions in a bi-component melamine–xanthine system

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Professor Paolo Samorì

  70. Symmetrical P4 cleavage at cobalt half sandwich complexes [(η5-C5H5)Co(L)] (L = CO, NHC) – a computational case study on the mechanism of symmetrical P4 degradation to P2 ligands

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

    Professor Matthias Bickelhaupt

  71. Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding

    Article • Molecules, December 2012, MDPI AG

    Professor Matthias Bickelhaupt

  72. Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding

    Article • Journal of Computational Chemistry, November 2012, Wiley

    Professor Matthias Bickelhaupt

  73. A computational study on the reactivity enhancement in the free radical polymerization of alkyl α‐hydroxymethacrylate and acrylate derivatives

    Article • Journal of Polymer Science Part A Polymer Chemistry, November 2012, Wiley

    Professor Matthias Bickelhaupt

  74. Solvent effects on hydrogen bonds in Watson–Crick, mismatched, and modified DNA base pairs

    Article • Computational and Theoretical Chemistry, October 2012, Elsevier

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  75. Cover Picture: Type-I Dyotropic Reactions: Understanding Trends in Barriers (Chem. Eur. J. 39/2012)

    Article • Chemistry - A European Journal, September 2012, Wiley

    Professor Matthias Bickelhaupt

  76. Type-I Dyotropic Reactions: Understanding Trends in Barriers

    Article • Chemistry - A European Journal, August 2012, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  77. Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment

    Article • Chemistry - A European Journal, August 2012, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  78. Neutral Pentacoordinate Halogeno- and Pseudohalogenosilicon(IV) Complexes with a Tridentate Dianionic O,N,O or N,N,O Ligand: Synthesis and Structural Characterization in the Solid State and in Solution

    Article • European Journal of Inorganic Chemistry, May 2012, Wiley

    Professor Matthias Bickelhaupt

  79. Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

    Article • ChemistryOpen, April 2012, Wiley

    Professor Matthias Bickelhaupt

  80. The Role of Protein Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants

    Article • Current Drug Metabolism, February 2012, Bentham Science Publishers

    Professor Matthias Bickelhaupt

  81. Theoretical Study of the Structure and Bonding in ThC 2 and UC 2

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

    Professor Matthias Bickelhaupt

  82. On the origin of the steric effect

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

    Professor Matthias Bickelhaupt

  83. Synthesis and structural characterisation of neutral pentacoordinate silicon(iv) complexes with a tridentate dianionic N,N,S chelate ligand

    Article • Dalton Transactions, January 2012, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  84. Guanine, Xanthine and Uric Acid Assemblies: Comparative Theoretical and Experimental Studies

    Article • January 2012, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  85. A new DFT functional based on spin-states and SN2 barriers

    Article • January 2012, American Institute of Physics

    Professor Matthias Bickelhaupt, Professor Marcel Swart, Prof. Dr. Miquel Solà

  86. Alder-ene reaction: Aromaticity and activation-strain analysis

    Article • Journal of Computational Chemistry, December 2011, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  87. Organomagnesium clusters: Structure, stability, and bonding in archetypal models

    Article • Journal of Organometallic Chemistry, December 2011, Elsevier

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  88. Silver(I)-mediated Hoogsteen-type base pairs

    Article • Journal of Inorganic Biochemistry, November 2011, Elsevier

    Professor Matthias Bickelhaupt

  89. Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets

    Article • Chemistry - A European Journal, October 2011, Wiley

    Professor Matthias Bickelhaupt

  90. tert -Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl Substituents at the Protophilic Center

    Article • The Journal of Physical Chemistry A, July 2011, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  91. Remote Communication in a DNA-Based Nanoswitch

    Article • Chemistry - A European Journal, July 2011, Wiley

    Professor Matthias Bickelhaupt

  92. Alkali-Metal-Supported Bismuth Polyhedra—Principles and Theoretical Studies

    Article • Inorganic Chemistry, June 2011, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  93. Contiguous Metal‐Mediated Base Pairs Comprising Two Ag I Ions

    Article • Chemistry - A European Journal, May 2011, Wiley

    Professor Matthias Bickelhaupt

  94. Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials

    Article • European Journal of Organic Chemistry, April 2011, Wiley

    Professor Matthias Bickelhaupt

  95. Aromaticity and Activation Strain Analysis of [3 + 2] Cycloaddition Reactions between Group 14 Heteroallenes and Triple Bonds

    Article • The Journal of Organic Chemistry, April 2011, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  96. Chimeric GNA/DNA metal-mediated base pairs

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  97. Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Professor Matthias Bickelhaupt

  98. A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  99. Multiscale modelling

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

    Professor Matthias Bickelhaupt

  100. Radon hydrides: structure and bonding

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

    Dr Gabriel Merino, Professor Matthias Bickelhaupt

  101. All-metal aromatic clusters M42− (M = B, Al, and Ga). Are π-electrons distortive or not?

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

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  102. Steric nature of the bite angle. A closer and a broader look

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  103. 3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies

    Article • New Journal of Chemistry, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  104. Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives

    Article • New Journal of Chemistry, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  105. Inter‐ and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  106. Tandem mass spectrometry of silver-adducted ferrocenyl catalyst complexes

    Article • Journal of Mass Spectrometry, October 2010, Wiley

    Professor Matthias Bickelhaupt

  107. ChemInform Abstract: The Activation Strain Model of Chemical Reactivity

    Article • ChemInform, September 2010, Wiley

    Professor Matthias Bickelhaupt

  108. Steric effects on alkyl cation affinities of maingroup-element hydrides

    Article • Journal of Computational Chemistry, September 2010, Wiley

    Professor Matthias Bickelhaupt

  109. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy

    Article • Journal of Chemical Theory and Computation, September 2010, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  110. Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities

    Article • The Journal of Physical Chemistry A, July 2010, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  111. ChemInform Abstract: Scope and Limitations of an Efficient Four-Component Reaction for Dihydropyridin-2-ones.

    Article • ChemInform, June 2010, Wiley

    Professor Matthias Bickelhaupt

  112. ChemInform Abstract: Understanding Reactivity with Kohn-Sham Molecular Orbital Theory: E2-SN2 Mechanistic Spectrum and Other Concepts

    Article • ChemInform, June 2010, Wiley

    Professor Matthias Bickelhaupt

  113. ChemInform Abstract: 1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C2P2, C2N2, [Cr(CO)5PCCP], and [(CO)5Cr(PCCP)Cr(CO)5].

    Article • ChemInform, June 2010, Wiley

    Professor Matthias Bickelhaupt

  114. ChemInform Abstract: The Short N-F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, and NF3X+ and NH3X+ (X: F, H)

    Article • ChemInform, May 2010, Wiley

    Professor Matthias Bickelhaupt

  115. Stacked DNA-base quartets: Structure, chemistry and computational intricacies

    Article • Procedia Computer Science, May 2010, Elsevier

    Professor Matthias Bickelhaupt

  116. Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”

    Article • Chemistry - A European Journal, April 2010, Wiley

    Professor Matthias Bickelhaupt

  117. E2 and S N 2 Reactions of X − + CH 3 CH 2 X (X = F, Cl); an ab Initio and DFT Benchmark Study

    Article • Journal of Chemical Theory and Computation, April 2010, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  118. Catalyst selection based on intermediate stability measured by mass spectrometry

    Article • Nature Chemistry, April 2010, Springer Science + Business Media

    Professor Matthias Bickelhaupt, Professor Joost Reek

  119. Scope and Limitations of an Efficient Four-Component Reaction for Dihydropyridin-2-ones

    Article • The Journal of Organic Chemistry, March 2010, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  120. C(CN)5–: transition state or intermediate?

    Article • Mendeleev Communications, March 2010, Elsevier

    Professor Matthias Bickelhaupt

  121. The activation strain model of chemical reactivity

    Article • Organic & Biomolecular Chemistry, January 2010, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  122. Halogen versus halide electronic structure

    Article • January 2010, Springer Science + Business Media

    Professor Matthias Bickelhaupt

  123. Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers

    Article • Chemistry - A European Journal, December 2009, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez

  124. A chemist's guide to valence bond theory

    Article • Journal of Computational Chemistry, December 2009, Wiley

    Professor Matthias Bickelhaupt

  125. Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

    Article • ChemPhysChem, November 2009, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  126. Differential stabilization of adenine quartets by anions and cations

    Article • JBIC Journal of Biological Inorganic Chemistry, November 2009, Springer Science + Business Media

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  127. Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

    Article • Theoretical Chemistry Accounts, September 2009, Springer Science + Business Media

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  128. A new all-round density functional based on spin states and SN2 barriers

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  129. Alkali Metal Complexes of Silyl-Substituted ansa -(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry

    Article • European Journal of Inorganic Chemistry, September 2009, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  130. Hypervalent Carbon Atom: “Freezing” the SN2 Transition State

    Article • Angewandte Chemie International Edition, August 2009, Wiley

    Professor Matthias Bickelhaupt

  131. Hypervalent Carbon Atom: “Freezing” the SN2 Transition State

    Article • Angewandte Chemie International Edition, August 2009, Wiley

    Professor Matthias Bickelhaupt

  132. Bonding of Xenon Hydrides

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Dr Gabriel Merino, Professor Matthias Bickelhaupt

  133. Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Pairing

    Article • The Journal of Physical Chemistry A, July 2009, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  134. Bond activation by group-11 transition-metal cations1

    Article • Canadian Journal of Chemistry, July 2009, Canadian Science Publishing

    Professor Matthias Bickelhaupt

  135. The Steric Nature of the Bite Angle

    Article • Chemistry - A European Journal, June 2009, Wiley

    Professor Matthias Bickelhaupt

  136. Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H2Molecule (AH2X)

    Article • Chemistry - A European Journal, June 2009, Wiley

    Professor Matthias Bickelhaupt

  137. A Ditopic Ion‐Pair Receptor Based on Stacked Nucleobase Quartets

    Article • Angewandte Chemie, April 2009, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  138. A Ditopic Ion‐Pair Receptor Based on Stacked Nucleobase Quartets

    Article • Angewandte Chemie International Edition, April 2009, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  139. ChemInform Abstract: Tricarbonylchromium Complexes of [5]- and [6]-Metacyclophane: An Experimental and Theoretical Study.

    Article • ChemInform, April 2009, Wiley

    Professor Matthias Bickelhaupt

  140. A Helicoid Ferrocene

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

    Dr Gabriel Merino, Professor Matthias Bickelhaupt, Dr Miguel A Mendez-Rojas

  141. Bonding capabilities of imidazol-2-ylidene ligands in group-10 transition-metal chemistry

    Article • Coordination Chemistry Reviews, March 2009, Elsevier

    Professor Matthias Bickelhaupt

  142. Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  143. Stepwise walden inversion in nucleophilic substitution at phosphorus

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  144. π-Electronic communication through mono and multinuclear gold(I) complexes

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Matthias Bickelhaupt

  145. Rare Tautomers of 1‐Methyluracil and 1‐Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes

    Article • Chemistry - A European Journal, December 2008, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  146. Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings†

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

    Professor Matthias Bickelhaupt

  147. Tricarbonylchromium complexes of [5]- and [6]metacyclophane: an experimental and theoretical study

    Article • Tetrahedron, December 2008, Elsevier

    Professor Matthias Bickelhaupt

  148. The Grignard Reagent Formation Reaction of 2-Chloro-1,1,1-triphenylethane Revisited

    Article • European Journal of Organic Chemistry, December 2008, Wiley

    Professor Matthias Bickelhaupt

  149. Nucleophilicity and Leaving-Group Ability in Frontside and Backside S N 2 Reactions

    Article • The Journal of Organic Chemistry, September 2008, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  150. Role of the variable active site residues in the function of thioredoxin family oxidoreductases

    Article • Journal of Computational Chemistry, September 2008, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  151. Attraktiv und überzeugend

    Article • Angewandte Chemie, September 2008, Wiley

    Professor Matthias Bickelhaupt

  152. Attractive and Convincing

    Article • Angewandte Chemie International Edition, September 2008, Wiley

    Professor Matthias Bickelhaupt

  153. Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence

    Article • Chemistry - An Asian Journal, August 2008, Wiley

    Professor Matthias Bickelhaupt

  154. Hypervalent versus Nonhypervalent Carbon in Noble-Gas Complexes

    Article • Chemistry - A European Journal, August 2008, Wiley

    Professor Matthias Bickelhaupt

  155. Intercalation of Daunomycin into Stacked DNA Base Pairs. DFT Study of an Anticancer Drug

    Article • Journal of Biomolecular Structure and Dynamics, August 2008, Taylor & Francis

    Professor Matthias Bickelhaupt, Professor Giampaolo Barone

  156. Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles

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

    Dr Laura Orian, Professor Matthias Bickelhaupt

  157. Bonding of Imidazol-2-ylidene Ligands in Nickel Complexes

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

    Professor Matthias Bickelhaupt

  158. Reaction Coordinates and the Transition-Vector Approximation to the IRC

    Article • Journal of Chemical Theory and Computation, June 2008, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  159. E2 and S N 2 Reactions of X − + CH 3 CH 2 X (X = F, Cl); an ab Initio and DFT Benchmark Study

    Article • Journal of Chemical Theory and Computation, June 2008, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  160. Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA

    Article • Open Chemistry, March 2008, De Gruyter

    Professor Matthias Bickelhaupt

  161. Role of s−p Orbital Mixing in the Bonding and Properties of Second-Period Diatomic Molecules

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

    Professor Matthias Bickelhaupt

  162. Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues

    Article • The Journal of Physical Chemistry B, February 2008, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  163. Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

    Article • European Journal of Organic Chemistry, February 2008, Wiley

    Professor Matthias Bickelhaupt

  164. Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles (Eur. J. Org. Chem. 4/2008)

    Article • European Journal of Organic Chemistry, February 2008, Wiley

    Professor Matthias Bickelhaupt

  165. Cover Picture: Hypervalent Silicon versus Carbon: Ball-in-a-Box Model (Chem. Eur. J. 3/2008)

    Article • Chemistry - A European Journal, January 2008, Wiley

    Professor Matthias Bickelhaupt

  166. Hypervalent Silicon versus Carbon: Ball-in-a-Box Model

    Article • Chemistry - A European Journal, January 2008, Wiley

    Professor Matthias Bickelhaupt

  167. Hydrogen bonding of 3- and 5-methyl-6-aminouracil with natural DNA bases

    Article • New Journal of Chemistry, January 2008, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  168. Aromaticity in Heterocyclic and Inorganic Benzene Analogues

    Article • Australian Journal of Chemistry, January 2008, CSIRO Publishing

    Professor Matthias Bickelhaupt

  169. Nucleophilic Substitution at Phosphorus Centers (SN2@P)

    Article • ChemPhysChem, November 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  170. Aromaticity: Molecular-Orbital Picture of an Intuitive Concept

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

    Professor Matthias Bickelhaupt

  171. QUILD: QUantum‐regions interconnected by local descriptions

    Article • Journal of Computational Chemistry, September 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  172. Hypervalence and the delocalizing versus localizing propensities of H 3 – , Li 3 – , CH 5 – and SiH 5 –

    Article • Structural Chemistry, September 2007, Springer Science + Business Media

    Professor Matthias Bickelhaupt

  173. π-π stacking tackled with density functional theory

    Article • Journal of Molecular Modeling, September 2007, Springer Science + Business Media

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  174. Proton Affinities in Water of Maingroup‐Element Hydrides – Effects of Hydration and Methyl Substitution

    Article • European Journal of Inorganic Chemistry, July 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  175. Aromaticity: Molecular-Orbital Picture of an Intuitive Concept

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

    Professor Matthias Bickelhaupt

  176. Cover Picture: Aromaticity: Molecular-Orbital Picture of an Intuitive Concept (Chem. Eur. J. 22/2007)

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

    Professor Matthias Bickelhaupt

  177. Cyclotrimerization Reactions Catalyzed by Rhodium(I) Half-Sandwich Complexes:  A Mechanistic Density Functional Study

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

    Dr Laura Orian, Professor Matthias Bickelhaupt

  178. Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model

    Article • ChemPhysChem, June 2007, Wiley

    Professor Matthias Bickelhaupt

  179. Table Salt and Other Alkali Metal Chloride Oligomers:  Structure, Stability, and Bonding

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

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  180. Didehydrophenanthrenes:  Structure, Singlet−Triplet Splitting, and Aromaticity

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  181. Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  182. Nucleophilic Substitution at Silicon (S N 2@Si) via a Central Reaction Barrier

    Article • The Journal of Organic Chemistry, March 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  183. Catalytic Carbon−Halogen Bond Activation:  Trends in Reactivity, Selectivity, and Solvation

    Article • Journal of Chemical Theory and Computation, March 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  184. Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans:  Isolated Systems and Solvent Effect

    Article • The Journal of Physical Chemistry B, February 2007, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Professor Milan Remko

  185. Polycyclic Benzenoids:  Why Kinked is More Stable than Straight

    Article • The Journal of Organic Chemistry, February 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  186. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

    Article • January 2007, Wiley

    Professor Matthias Bickelhaupt

  187. Highly polar bonds and the meaning of covalency and ionicity—structure and bonding of alkali metal hydride oligomers

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

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  188. PyFrag—Streamlining your reaction path analysis

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Matthias Bickelhaupt

  189. Orbital Overlap and Chemical Bonding

    Article • Chemistry - A European Journal, December 2006, Wiley

    Professor Matthias Bickelhaupt

  190. Marcel Swart, Matthias Bickelhaupt, Optimization of strong and weak coordinates, International Journal of Quantum Chemistry (2006) 106(12), 2536–2544.

    Article • International Journal of Quantum Chemistry, November 2006, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  191. Oxidative addition to main group versus transition metals: Insights from the Activation Strain model

    Article • Journal of Organometallic Chemistry, October 2006, Elsevier

    Professor Matthias Bickelhaupt

  192. Nanoswitches Based on DNA Base Pairs: Why Adenin–Thymine is Less Suitable than Guanine–Cytosine

    Article • ChemPhysChem, September 2006, Wiley

    Professor Matthias Bickelhaupt

  193. Performance of various density functionals for the hydrogen bonds in DNA base pairs

    Article • Chemical Physics Letters, August 2006, Elsevier

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  194. Nucleophilic Substitution at Phosphorus (SN2@P):  Disappearance and Reappearance of Reaction Barriers

    Article • Journal of the American Chemical Society, August 2006, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  195. Oxidative Addition versus Dehydrogenation of Methane, Silane, and Heavier AH 4 Congeners Reacting with Palladium

    Article • Organometallics, August 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  196. Proton affinities of maingroup‐element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation

    Article • Journal of Computational Chemistry, July 2006, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  197. Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH 3 M) n (M = Li−Rb; n = 1, 4)

    Article • Journal of Chemical Theory and Computation, July 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  198. Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects

    Article • The Journal of Physical Chemistry A, June 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  199. Supramolecular Switches Based on the Guanine–Cytosine (GC) Watson–Crick Pair: Effect of Neutral and Ionic Substituents

    Article • Chemistry - A European Journal, April 2006, Wiley

    Professor Matthias Bickelhaupt

  200. Bonding in Methylalkalimetals (CH 3 M) n (M = Li, Na, K; n = 1, 4). Agreement and Divergences between AIM and ELF Analyses †

    Article • The Journal of Physical Chemistry, April 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  201. Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist

    Article • Chemistry - A European Journal, March 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  202. A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power

    Article • Chemistry - A European Journal, March 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  203. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives

    Article • Bioorganic & Medicinal Chemistry, March 2006, Elsevier

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Professor Milan Remko

  204. Oxidative Addition of the Chloromethane C−Cl Bond to Pd, an ab Initio Benchmark and DFT Validation Study

    Article • Journal of Chemical Theory and Computation, March 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  205. Adenine Tautomers:  Relative Stabilities, Ionization Energies, and Mismatch with Cytosine

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

    Professor Matthias Bickelhaupt

  206. α-Stabilisierung von Carbanionen: Fluor übertrifft die schwereren Halogene

    Article • Angewandte Chemie, January 2006, Wiley

    Professor Matthias Bickelhaupt

  207. α-Stabilization of Carbanions: Fluorine Is More Effective than the Heavier Halogens

    Article • Angewandte Chemie International Edition, January 2006, Wiley

    Professor Matthias Bickelhaupt

  208. Structure and bonding of methyl alkali metal molecules

    Article • Journal of Molecular Modeling, January 2006, Springer Science + Business Media

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  209. Optimization of strong and weak coordinates

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  210. Watson–Crick hydrogen bonds: nature and role in DNA replication

    Article • January 2006, Elsevier

    Professor Matthias Bickelhaupt

  211. Orbital interactions and charge redistribution in weak hydrogen bonds: Watson-Crick GC mimic involving CH proton donor and F proton acceptor groups

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Matthias Bickelhaupt

  212. Covalentversus ionic bonding in alkalimetal fluoride oligomers

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  213. Proton Affinities of Anionic Bases:  Trends Across the Periodic Table, Structural Effects, and DFT Validation

    Article • Journal of Chemical Theory and Computation, December 2005, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  214. High-resolution infrared spectroscopy of the charge-transfer complex [Ar–N2]+∙: A combined experimental/theoretical study

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Professor Matthias Bickelhaupt

  215. Oxidative Addition of the Fluoromethane C−F Bond to Pd. An ab Initio Benchmark and DFT Validation Study

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  216. Absolute Rates of Hole Transfer in DNA

    Article • Journal of the American Chemical Society, September 2005, American Chemical Society (ACS)

    Dr Kittusamy Senthilkumar, Professor Matthias Bickelhaupt

  217. Multicomponent Synthesis of 2‐Imidazolines.

    Article • ChemInform, August 2005, Wiley

    Professor Marcel Swart, Dr Robin S Bon, Professor Matthias Bickelhaupt

  218. Oxidative addition of the ethane CC bond to Pd. An ab initio benchmark and DFT validation study

    Article • Journal of Computational Chemistry, July 2005, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  219. DFT benchmark study for the oxidative addition of CH4 to Pd. Performance of various density functionals

    Article • Chemical Physics, June 2005, Elsevier

    Professor Matthias Bickelhaupt

  220. Substituent Effects on Hydrogen Bonding in Watson–Crick Base Pairs. A Theoretical Study

    Article • Structural Chemistry, June 2005, Springer Science + Business Media

    Professor Matthias Bickelhaupt

  221. Activation of C–H, C–C and C–I bonds by Pd and cis-Pd(CO)2I2. Catalyst–substrate adaptation

    Article • Journal of Organometallic Chemistry, April 2005, Elsevier

    Professor Matthias Bickelhaupt

  222. Multicomponent Synthesis of 2-Imidazolines

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

    Professor Marcel Swart, Dr Robin S Bon, Professor Matthias Bickelhaupt

  223. Fragment-oriented design of catalysts based on the activation strain model

    Article • Molecular Physics, March 2005, Taylor & Francis

    Professor Matthias Bickelhaupt

  224. Activation of H−H, C−H, C−C and C−Cl Bonds by Pd and PdCl - . Understanding Anion Assistance in C−X Bond Activation

    Article • Journal of Chemical Theory and Computation, March 2005, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  225. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  226. Hydrogen Bonds of RNA Are Stronger than Those of DNA, but NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine

    Article • Journal of the American Chemical Society, December 2004, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  227. Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

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

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  228. Activation of H−H, C−H, C−C, and C−Cl Bonds by Pd(0). Insight from the Activation Strain Model

    Article • The Journal of Physical Chemistry A, October 2004, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  229. The rotation barrier in ethane

    Article • Nachrichten aus der Chemie, May 2004, Wiley

    Peter Richard Schreiner, Professor Matthias Bickelhaupt

  230. Hydrogen Bonding in Mimics of Watson–Crick Base Pairs Involving CH Proton Donor and F Proton Acceptor Groups: A Theoretical Study

    Article • ChemPhysChem, April 2004, Wiley

    Professor Matthias Bickelhaupt

  231. Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Professor Matthias Bickelhaupt

  232. Mapping the Sites for Selective Oxidation of Guanines in DNA

    Article • Journal of the American Chemical Society, November 2003, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  233. The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

    Article • Angewandte Chemie, September 2003, Wiley

    Professor Matthias Bickelhaupt

  234. The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

    Article • Angewandte Chemie International Edition, September 2003, Wiley

    Professor Matthias Bickelhaupt

  235. Book Review: Valence Bond Methods-Theory and Applications. By Gordon A. Gallup

    Article • ChemPhysChem, September 2003, Wiley

    Professor Matthias Bickelhaupt

  236. Orbital interactions and charge redistribution in weak hydrogen bonds: The Watson–Crick AT mimic adenine-2,4-difluorotoluene

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Professor Matthias Bickelhaupt

  237. Buchbesprechung: Essentials of Computational Chemistry Theories and Models. Von Christopher J. Cramer

    Article • Angewandte Chemie, January 2003, Wiley

    Professor Matthias Bickelhaupt

  238. Book Review: Essentials of Computational Chemistry Theories and Models. By Christopher J. Cramer

    Article • Angewandte Chemie International Edition, January 2003, Wiley

    Professor Matthias Bickelhaupt

  239. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis

    Article • Journal of Computational Chemistry, January 2003, Wiley

    Professor Matthias Bickelhaupt

  240. Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order- N DFT Methods

    Article • July 2002, World Scientific Pub Co Pte Lt

    Professor Matthias Bickelhaupt

  241. Orbitalwechselwirkungen in starken und schwachen Wasserstoffbrücken sind essentiell für die DNA-Replikation Wir danken der Stiftung Nationale Computerfaciliteiten (NCF) der Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) für finanzielle U...

    Article • Angewandte Chemie International Edition, June 2002, Wiley

    Professor Matthias Bickelhaupt

  242. Orbital Interactions in Strong and Weak Hydrogen Bonds are Essential for DNA Replication We thank the National Research School Combination—Catalysis (NRSCC) for a postdoctoral fellowship for C.F.G. and the National Computer Facilities (NCF) foundation ...

    Article • Angewandte Chemie International Edition, June 2002, Wiley

    Professor Matthias Bickelhaupt

  243. Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases

    Article • Crystal Growth & Design, May 2002, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  244. The Short N−F Bond in N 2 F + and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N 2 X + , NF 3 X + , and NH 3 X + (X = F, H)

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

    Professor Matthias Bickelhaupt

  245. Buchbesprechung: Computational Chemistry. A Practical Guide for Applying Techniques to Real World Problems. Von David Young

    Article • Angewandte Chemie, January 2002, Wiley

    Professor Matthias Bickelhaupt

  246. Book Review: Computational Chemistry. A Practical Guide for Applying Techniques to Real World Problems. By David Young

    Article • Angewandte Chemie International Edition, January 2002, Wiley

    Professor Matthias Bickelhaupt

  247. Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations

    Article • The Journal of Chemical Physics, September 2001, American Institute of Physics

    Professor Matthias Bickelhaupt

  248. ChemInform Abstract: (Ph4P)S6 - A Compound Containing the Cyclic Radical Anion S6×-.

    Article • ChemInform, March 2001, Wiley

    Professor Matthias Bickelhaupt

  249. Base-induced 1,4-elimination:Insights from theory and mass spectrometry

    Article • Mass Spectrometry Reviews, January 2001, Wiley

    Professor Matthias Bickelhaupt

  250. Chemistry with ADF

    Article • Journal of Computational Chemistry, January 2001, Wiley

    Professor Matthias Bickelhaupt

  251. (Ph4P)S6 – eine Verbindung mit dem cyclischen Radikalanion S6.−

    Article • Angewandte Chemie, December 2000, Wiley

    Professor Matthias Bickelhaupt

  252. (Ph4P)S6—A Compound Containing the Cyclic Radical Anion S6.

    Article • Angewandte Chemie International Edition, December 2000, Wiley

    Professor Matthias Bickelhaupt

  253. (Ph4P)S6—A Compound Containing the Cyclic Radical Anion S6.−

    Article • Angewandte Chemie International Edition, December 2000, Wiley

    Professor Matthias Bickelhaupt

  254. Structure and Bonding of Transition Metal−Boryl Compounds. Theoretical Study of [(PH 3 ) 2 (CO)ClOs−BR 2 ] and [(PH 3 ) 2 (CO) 2 ClOs−BR 2 ] (BR 2 = BH 2 , BF 2 , B(OH) 2 , B(OCHCHO), Bcat) †

    Article • Inorganic Chemistry, October 2000, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  255. The Nature of the Transition Metal−Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond-Energy Decomposition Analysis of TM(CO) 6 q (TM q = Hf 2 - , Ta - , W, Re + , Os 2+ , Ir 3+ ) †

    Article • Journal of the American Chemical Society, July 2000, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  256. Hydrogen Bonding in DNA Base Pairs:  Reconciliation of Theory and Experiment

    Article • Journal of the American Chemical Society, May 2000, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  257. The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance

    Article • Chemistry - A European Journal, December 1999, Wiley

    Professor Matthias Bickelhaupt

  258. Ladungstransfer und molekulare Umgebung sind verantwortlich für Eigenschaften von Wasserstoffbrücken in DNA-Basenpaaren

    Article • Angewandte Chemie, October 1999, Wiley

    Professor Matthias Bickelhaupt

  259. Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing

    Article • Angewandte Chemie International Edition, October 1999, Wiley

    Professor Matthias Bickelhaupt

  260. Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing

    Article • Angewandte Chemie International Edition, October 1999, Wiley

    Professor Matthias Bickelhaupt

  261. Koordinationseigenschaften der isolobalen Phosphaniminatound Cyclopentadienyl-Liganden in TiCl3(NPH3), TiCl3Cp, ReO3(NPH3) und ReO3Cp

    Article • Zeitschrift für anorganische und allgemeine Chemie, June 1999, Wiley

    Professor Matthias Bickelhaupt

  262. Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts

    Article • Journal of Computational Chemistry, January 1999, Wiley

    Professor Matthias Bickelhaupt

  263. 1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C2P2, C2N2, [Cr(CO)5PCCP], and [(CO)5Cr(PCCP)Cr(CO)5]

    Article • Chemistry - A European Journal, January 1999, Wiley

    Professor Matthias Bickelhaupt

  264. Nature of the Three-Electron Bond in H 2 S∴SH 2 +   †

    Article • The Journal of Physical Chemistry A, November 1998, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  265. Kristallstruktur und Bindungsverhältnisse von [W(O-t-Bu)4(THF)]

    Article • Zeitschrift für anorganische und allgemeine Chemie, September 1998, Wiley

    Professor Matthias Bickelhaupt

  266. Kristallstruktur und Bindungsverhältnisse von [W(O-t-Bu)4(THF)]

    Article • Zeitschrift für anorganische und allgemeine Chemie, September 1998, Wiley

    Professor Matthias Bickelhaupt

  267. Is CO a Special Ligand in Organometallic Chemistry? Theoretical Investigation of AB, Fe(CO)4AB, and Fe(AB)5 (AB = N2, CO, BF, SiO)

    Article • Inorganic Chemistry, February 1998, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  268. Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH2, BN(CH3)2, and BO− in Mono- and Binuclear First-Row Transition Metal Complexes

    Article • Chemistry - A European Journal, February 1998, Wiley

    Professor Matthias Bickelhaupt

  269. Might BF and BNR2 be alternatives to CO? A theoretical quest for new ligands in organometallic chemistry

    Article • New Journal of Chemistry, January 1998, Royal Society of Chemistry

    Professor Matthias Bickelhaupt

  270. “Forbidden” Four-Center Reactions:  Molecular Orbital Considerations for N 2 + N 2 and N 2 + N 2 +

    Article • The Journal of Physical Chemistry A, October 1997, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  271. The Effect of Microsolvation on E2 and SN2 Reactions: Theoretical Study of the Model System F− + C2H5F +nHF

    Article • Chemistry - A European Journal, February 1996, Wiley

    Professor Matthias Bickelhaupt

  272. The Carbon−Lithium Electron Pair Bond in (CH 3 Li) n ( n = 1, 2, 4)

    Article • Organometallics, January 1996, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  273. CH 3 • Is Planar Due to H−H Steric Repulsion. Theoretical Study of MH 3 • and MH 3 Cl (M = C, Si, Ge, Sn)

    Article • Organometallics, January 1996, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  274. Gas-Phase Base-Induced 1,4-Eliminations:  Occurrence of Single-, Double-, and Triple-Well E1cb Mechanisms J . Am . Chem . Soc . 1995 , 117 , 9889−9899

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  275. Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double-, and Triple-Well E1cb Mechanisms

    Article • Journal of the American Chemical Society, October 1995, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  276. Oxidative Insertion as Frontside SN2 Substitution: A Theoretical Study of the Model Reaction System Pd + CH3Cl

    Article • Organometallics, May 1995, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  277. Theoretical investigation of the relative stabilities ofXSSXandX2SS isomers (X= F, Cl, H, and CH3)

    Article • Journal of Computational Chemistry, April 1995, Wiley

    Professor Matthias Bickelhaupt

  278. Structure and Stability of the Li2CN Molecule. An Experimental and ab Initio Study

    Article • The Journal of Physical Chemistry, April 1995, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  279. Theoretical investigation on base-induced 1,2-eliminations in the model system fluoride ion + fluoroethane. The role of the base as a catalyst

    Article • Journal of the American Chemical Society, October 1993, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  280. Base-induced imine-forming 1,2-elimination reactions in the gas phase

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

    Professor Matthias Bickelhaupt

  281. Central bond in the three CN.cntdot.dimers NC-CN, CN-CN and CN-NC: electron pair bonding and Pauli repulsion effects

    Article • The Journal of Physical Chemistry, June 1992, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  282. Multi-step processes in gas-phase reactions of halomethyl anions XCH2? (X = Cl,Br) with CH3X and NH3

    Article • Journal of Physical Organic Chemistry, April 1992, Wiley

    Professor Matthias Bickelhaupt

  283. Unusual reactivity of small cyclophanes: nucleophilic attack on 11-chloro- and 8,11-dichloro[5]metacyclophane [Erratum to document cited in CA113(13):114434b]

    Article • Journal of the American Chemical Society, September 1991, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  284. Isolated excited electronic states in the unimolecular gas-phase ion dissociation processes of the radical cations of isocyanogen and cyanogen

    Article • International Journal of Mass Spectrometry and Ion Processes, January 1991, Elsevier

    Professor Matthias Bickelhaupt

  285. Unusual reactivity of small cyclophanes: nucleophilic attack on 11-chloro- and 8,11-dichloro[5]metacyclophane

    Article • Journal of the American Chemical Society, August 1990, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt

  286. Substituent Effects on Hydrogen Bonds in DNA

    Article • Springer Science + Business Media

    Professor Matthias Bickelhaupt

  287. Structure and bonding of methyl alkali metal molecules

    Article • Springer Science + Business Media

    Professor Matthias Bickelhaupt

  288. Article • American Chemical Society (ACS)

    Professor Matthias Bickelhaupt