All Stories

  1. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

    Article • The Journal of Chemical Physics, February 2023, American Institute of Physics

    Markus Reiher

  2. Tailored coupled cluster theory in varying correlation regimes

    Article • The Journal of Chemical Physics, December 2020, American Institute of Physics

    Markus Reiher

  3. Modern quantum chemistry with [Open]Molcas

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Veniamin Borin, Professor Nicolas Ferré, Michael Odelius, Thomas Pedersen, Markus Reiher, Luis Seijo, valera veryazov, irene conti, Igor Schapiro, Dr. Dumitru-Claudiu Sergentu

  4. Nuclear-electronic all-particle density matrix renormalization group

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Markus Reiher

  5. Erratum: “Density matrix renormalization group with efficient dynamical electron correlation through range separation” [J. Chem. Phys. 142, 224108 (2015)]

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Markus Reiher

  6. The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

    Article • The Journal of Chemical Physics, January 2020, American Institute of Physics

    Markus Reiher

  7. H3+ as a five-body problem described with explicitly correlated Gaussian basis sets

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Markus Reiher

  8. Erratum: “Generalized elimination of the global translation from explicitly correlated Gaussian functions” [J. Chem. Phys. 148, 084112 (2018)]

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Markus Reiher

  9. Optimization of highly excited matrix product states with an application to vibrational spectroscopy

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Markus Reiher

  10. Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Markus Reiher

  11. Quantum system partitioning at the single-particle level

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Markus Reiher

  12. Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Markus Reiher, Professor Leticia Gonzalez

  13. Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Markus Reiher, Professor Leticia Gonzalez

  14. Determining Factors for the Accuracy of DMRG in Chemistry

    Article • CHIMIA International Journal for Chemistry, April 2014, Swiss Chemical Society

    Markus Reiher

  15. Inverse quantum chemistry: Concepts and strategies for rational compound design

    Article • International Journal of Quantum Chemistry, April 2014, Wiley

    Markus Reiher

  16. Gradient‐driven molecule construction: An inverse approach applied to the design of small‐molecule fixating catalysts

    Article • International Journal of Quantum Chemistry, April 2014, Wiley

    Markus Reiher

  17. Facile Synthesis and Theoretical Conformation Analysis of a Triazine‐Based Double‐Decker Rotor Molecule with Three Anthracene Blades

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

    Markus Reiher

  18. Communication: Four-component density matrix renormalization group

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

    Markus Reiher

  19. Inaccessibility of the μ-hydride species in [FeFe] hydrogenases

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

    Markus Reiher

  20. Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO

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

    Markus Reiher

  21. Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds

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

    Markus Reiher

  22. Studying chemical reactivity in a virtual environment

    Article • Faraday Discussions, January 2014, Royal Society of Chemistry

    Markus Reiher

  23. Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling

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

    Markus Reiher

  24. Theoretical 57Fe Mössbauer Spectroscopy for Structure Elucidation of [Fe] Hydrogenase Active Site Intermediates

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

    Markus Reiher

  25. Characteristic Raman Optical Activity Signatures of Protein β-Sheets

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

    Markus Reiher

  26. Studies toward the Development of New Silicon-Containing Building Blocks for the Direct 18F-Labeling of Peptides

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

    Markus Reiher

  27. Local Spin Analysis and Chemical Bonding

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

    Pedro Salvador Sedano, Markus Reiher

  28. Total Synthesis and Detection of the Bilirubin Oxidation Product (Z)-2-(3-Ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)ethanamide (Z-BOX A)

    Article • Organic Letters, August 2013, American Chemical Society (ACS)

    Markus Reiher

  29. Structure–Property Relationships of Fe4S4 Clusters

    Article • ChemPlusChem, July 2013, Wiley

    Markus Reiher

  30. Orbital Entanglement in Bond-Formation Processes

    Article • Journal of Chemical Theory and Computation, June 2013, American Chemical Society (ACS)

    Markus Reiher

  31. Silyl group migration in a P-silylated phosphonium ylide derived from dppm — A combined experimental and theoretical study

    Article • Inorganic Chemistry Communications, June 2013, Elsevier

    Markus Reiher

  32. An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

    Article • The Journal of Chemical Physics, May 2013, American Institute of Physics

    Markus Reiher

  33. Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding Organocatalytic Conversions – a Survey

    Article • Helvetica Chimica Acta, May 2013, Wiley

    Markus Reiher

  34. Kinetic Modeling of Hydrogen Conversion at [Fe] Hydrogenase Active-Site Models

    Article • The Journal of Physical Chemistry B, April 2013, American Chemical Society (ACS)

    Markus Reiher

  35. Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer calculations

    Article • Molecular Physics, April 2013, Taylor & Francis

    Markus Reiher

  36. Optimized unrestricted Kohn–Sham potentials from ab initio spin densities

    Article • The Journal of Chemical Physics, January 2013, American Institute of Physics

    Markus Reiher

  37. Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Markus Reiher

  38. Analysis of differences in oxygen sensitivity of Fe–S clusters

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

    Markus Reiher

  39. Electric-field effects on the [FeFe]-hydrogenase active site

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Markus Reiher

  40. Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts

    Article • MRS Proceedings, January 2013, Springer Science + Business Media

    Markus Reiher

  41. Real‐time quantum chemistry

    Article • International Journal of Quantum Chemistry, October 2012, Wiley

    Markus Reiher

  42. Entanglement Measures for Single- and Multireference Correlation Effects

    Article • The Journal of Physical Chemistry Letters, October 2012, American Chemical Society (ACS)

    Markus Reiher

  43. ChemInform Abstract: Hydrogenases and Oxygen

    Article • ChemInform, September 2012, Wiley

    Markus Reiher

  44. Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects

    Article • Journal of Chemical Theory and Computation, September 2012, American Chemical Society (ACS)

    Markus Reiher

  45. Spin in density‐functional theory

    Article • International Journal of Quantum Chemistry, August 2012, Wiley

    Markus Reiher

  46. Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Markus Reiher

  47. Local relativistic exact decoupling

    Article • The Journal of Chemical Physics, June 2012, American Institute of Physics

    Markus Reiher

  48. MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

    Article • Journal of Computational Chemistry, June 2012, Wiley

    Markus Reiher

  49. Accurateab InitioSpin Densities

    Article • Journal of Chemical Theory and Computation, May 2012, American Chemical Society (ACS)

    Markus Reiher

  50. How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?

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

    Markus Reiher

  51. ChemInform Abstract: Density Functional Theory for Transition Metal Chemistry: The Case of a Water‐Splitting Ruthenium Cluster

    Article • ChemInform, May 2012, Wiley

    Markus Reiher

  52. Theoretical Methods for Supramolecular Chemistry

    Article • February 2012, Wiley

    Markus Reiher

  53. Hydrogenases and oxygen

    Article • Chemical Science, January 2012, Royal Society of Chemistry

    Markus Reiher

  54. Exact decoupling of the relativistic Fock operator

    Article • January 2012, Springer Science + Business Media

    Markus Reiher

  55. Exact decoupling of the relativistic Fock operator

    Article • Theoretical Chemistry Accounts, January 2012, Springer Science + Business Media

    Markus Reiher

  56. Editorial: Recent Progress in Theoretical and Computational Chemistry

    Article • ChemPhysChem, December 2011, Wiley

    Markus Reiher

  57. Extracting elements of molecular structure from the all-particle wave function

    Article • The Journal of Chemical Physics, November 2011, American Institute of Physics

    Markus Reiher

  58. Regioselectivity of H Cluster Oxidation

    Article • Journal of the American Chemical Society, November 2011, American Chemical Society (ACS)

    Markus Reiher

  59. Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

    Article • ChemPhysChem, October 2011, Wiley

    Markus Reiher

  60. Relativistic Electronic Structure Theory for Molecular Spectroscopy

    Article • September 2011, Wiley

    Markus Reiher

  61. Density Functional Theory for Transition Metal Chemistry: The Case of a Water‐Splitting Ruthenium Cluster

    Article • September 2011, Wiley

    Markus Reiher

  62. Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

    Article • Journal of Chemical Theory and Computation, August 2011, American Chemical Society (ACS)

    Markus Reiher

  63. Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’” [J. Chem. Phys. 135, 027101 (2011)]

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    Markus Reiher

  64. Relativistic Douglas–Kroll–Hess theory

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2011, Wiley

    Markus Reiher

  65. Construction of CASCI-type wave functions for very large active spaces

    Article • The Journal of Chemical Physics, June 2011, American Institute of Physics

    Markus Reiher

  66. On the emergence of molecular structure

    Article • Physical Review A, May 2011, American Physical Society (APS)

    Markus Reiher

  67. Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

    Article • Journal of Chemical Theory and Computation, May 2011, American Chemical Society (ACS)

    Markus Reiher

  68. Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures

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

    Markus Reiher

  69. Identifying Protein β-Turns with Vibrational Raman Optical Activity

    Article • ChemPhysChem, March 2011, Wiley

    Markus Reiher

  70. Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

    Article • Theoretical Chemistry Accounts, March 2011, Springer Science + Business Media

    Markus Reiher

  71. Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase

    Article • European Journal of Inorganic Chemistry, February 2011, Wiley

    Markus Reiher

  72. Quantum-information analysis of electronic states of different molecular structures

    Article • Physical Review A, January 2011, American Physical Society (APS)

    Markus Reiher

  73. New electron correlation theories for transition metal chemistry

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

    Markus Reiher

  74. Electron Density in Quantum Theory

    Article • January 2011, Springer Science + Business Media

    Markus Reiher

  75. An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?

    Article • Faraday Discussions, January 2011, Royal Society of Chemistry

    Markus Reiher

  76. Catalytic synthesis of vinylphosphanes via calcium-mediated intermolecular hydrophosphanylation of alkynes and butadiynes

    Article • Journal of Organometallic Chemistry, January 2011, Elsevier

    Markus Reiher

  77. Basis set representation of the electron density at an atomic nucleus

    Article • The Journal of Chemical Physics, October 2010, American Institute of Physics

    Markus Reiher

  78. Complete-graph tensor network states: a new fermionic wave function ansatz for molecules

    Article • New Journal of Physics, October 2010, Institute of Physics Publishing

    Markus Reiher

  79. Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules

    Article • Angewandte Chemie, September 2010, Wiley

    Markus Reiher

  80. Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules

    Article • Angewandte Chemie, September 2010, Wiley

    Markus Reiher

  81. Corrections to Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase

    Article • Inorganic Chemistry, August 2010, American Chemical Society (ACS)

    Markus Reiher

  82. A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

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

    Markus Reiher

  83. Prediction of Raman Optical Activity Spectra of Chiral 3‐Acetylcamphorato‐Cobalt Complexes

    Article • ChemPhysChem, June 2010, Wiley

    Markus Reiher

  84. Analysis of Vibrational Raman Optical Activity Signatures of the (TG)N and (GG)N Conformations of Isotactic Polypropylene Chains in Terms of Localized Modes

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

    Markus Reiher

  85. A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites

    Article • Inorganic Chemistry, June 2010, American Chemical Society (ACS)

    Markus Reiher

  86. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Markus Reiher

  87. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

    Article • Zeitschrift für Physikalische Chemie, April 2010, De Gruyter

    Markus Reiher

  88. Synthesis, Structures, and Magnetic Properties of N‐Trialkylsilyl‐8‐amidoquinoline Complexes of Chromium, Manganese, Iron, and Cobalt as well as of Wheel‐Like Hexanuclear Iron(II) and Manganese(II) Bis(8‐amidoquinoline)

    Article • European Journal of Inorganic Chemistry, April 2010, Wiley

    Markus Reiher

  89. ChemInform Abstract: Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States

    Article • ChemInform, February 2010, Wiley

    Markus Reiher

  90. DMRG control using an automated Richardson-type error protocol

    Article • Molecular Physics, February 2010, Taylor & Francis

    Markus Reiher

  91. Enhancement and de-enhancement effects in vibrational resonance Raman optical activity

    Article • The Journal of Chemical Physics, January 2010, American Institute of Physics

    Markus Reiher

  92. Relativistic effects on the Fukui function

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

    Markus Reiher

  93. Spin Interactions in Cluster Chemistry

    Article • January 2010, Elsevier

    Markus Reiher

  94. Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States

    Article • European Journal of Inorganic Chemistry, January 2010, Wiley

    Markus Reiher

  95. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

    Article • January 2010, De Gruyter

    Markus Reiher

  96. Raman Optical Activity Study of the Signatures Associated to (TG)[sub N] and (GG)[sub N] Conformations of Isotactic Polypropylene Chains using Mode Localization Method

    Article • January 2010, American Institute of Physics

    Markus Reiher

  97. Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

    Article • The Journal of Physical Chemistry B, December 2009, American Chemical Society (ACS)

    Markus Reiher

  98. Understanding the Signatures of Secondary‐Structure Elements in Proteins with Raman Optical Activity Spectroscopy

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

    Markus Reiher

  99. Milde Stickstofffixierung:Was sagt die Theorie?

    Article • Nachrichten aus der Chemie, November 2009, Wiley

    Markus Reiher

  100. Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose”

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

    Markus Reiher

  101. Intensity‐Carrying Modes in Raman and Raman Optical Activity Spectroscopy

    Article • ChemPhysChem, August 2009, Wiley

    Markus Reiher

  102. Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase

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

    Markus Reiher

  103. Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose

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

    Markus Reiher

  104. MOLCAS 7: The Next Generation

    Article • Journal of Computational Chemistry, June 2009, Wiley

    Markus Reiher, valera veryazov

  105. Intensity Tracking for Vibrational Spectra of Large Molecules

    Article • CHIMIA International Journal for Chemistry, May 2009, Swiss Chemical Society

    Markus Reiher

  106. A Stable Six‐Coordinate Intermediate in Ammonia–Dinitrogen Exchange at Schrock's Molybdenum Catalyst

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

    Markus Reiher

  107. Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

    Article • The Journal of Physical Chemistry B, April 2009, American Chemical Society (ACS)

    Markus Reiher

  108. Organofluorosilanes as Model Compounds for 18F‐Labeled Silicon‐Based PET Tracers and their Hydrolytic Stability: Experimental Data and Theoretical Calculations (PET=Positron Emission Tomography)

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

    Markus Reiher

  109. A Theoretical Challenge: Transition-Metal Compounds

    Article • CHIMIA International Journal for Chemistry, March 2009, Swiss Chemical Society

    Markus Reiher

  110. Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[N‐(diphenylphosphanyl)(2‐pyridylmethyl)amide]

    Article • Zeitschrift für anorganische und allgemeine Chemie, March 2009, Wiley

    Markus Reiher

  111. Localizing normal modes in large molecules

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

    Markus Reiher

  112. Intensity tracking for theoretical infrared spectroscopy of large molecules

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

    Markus Reiher

  113. Stable “Inverse” Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures of [(thf)2Mg(Br)-C6H2-2,4,6-Ph3] and [(thf)3Ca{μ-C6H3-1,3,5-Ph3}Ca(thf)

    Article • Journal of the American Chemical Society, February 2009, American Chemical Society (ACS)

    Markus Reiher

  114. Electromagnetic fields in relativistic one-particle equations

    Article • Chemical Physics, February 2009, Elsevier

    Markus Reiher

  115. Relativistic Quantum Chemistry

    Article • January 2009, Wiley

    Markus Reiher

  116. Ligands for Dinitrogen Fixation at Schrock-Type Catalysts

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

    Markus Reiher

  117. Haptic quantum chemistry

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Markus Reiher

  118. Restrained optimization of broken‐symmetry determinants

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

    Markus Reiher

  119. Selective calculation of high-intensity vibrations in molecular resonance Raman spectra

    Article • The Journal of Chemical Physics, November 2008, American Institute of Physics

    Markus Reiher

  120. The Douglas–Kroll–Hess electron density at an atomic nucleus

    Article • Chemical Physics Letters, November 2008, Elsevier

    Markus Reiher

  121. Calculated Raman Optical Activity Signatures of Tryptophan Side Chains

    Article • ChemPhysChem, October 2008, Wiley

    Markus Reiher

  122. Wichtig für die Begriffsfindung in der Computerchemie

    Article • Angewandte Chemie, September 2008, Wiley

    Markus Reiher

  123. Important for the Definition of Terminology in Computational Chemistry

    Article • Angewandte Chemie, September 2008, Wiley

    Markus Reiher

  124. QM/MM vibrational mode tracking

    Article • Journal of Computational Chemistry, August 2008, Wiley

    Markus Reiher

  125. Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase

    Article • JBIC Journal of Biological Inorganic Chemistry, August 2008, Springer Science + Business Media

    Markus Reiher

  126. Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

    Article • Chemical Physics Letters, August 2008, Elsevier

    Markus Reiher

  127. First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand

    Article • Inorganic Chemistry, July 2008, American Chemical Society (ACS)

    Markus Reiher

  128. A Nickel Hydride Complex in the Active Site of Methyl-Coenzyme M Reductase: Implications for the Catalytic Cycle

    Article • Journal of the American Chemical Society, July 2008, American Chemical Society (ACS)

    Markus Reiher

  129. (N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazoline) ligands: A theoretical and experimental study

    Article • Journal of Organometallic Chemistry, July 2008, Elsevier

    Markus Reiher

  130. Raman optical activity spectra of chiral transition metal complexes

    Article • Chemical Physics, May 2008, Elsevier

    Markus Reiher

  131. First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand

    Article • Inorganic Chemistry, March 2008, American Chemical Society (ACS)

    Markus Reiher

  132. Gas-Phase C−H and N−H Bond Activation by a High Valent Nitrido-Iron Dication and 〈NH〉-Transfer to Activated Olefins

    Article • Journal of the American Chemical Society, March 2008, American Chemical Society (ACS)

    Markus Reiher

  133. Nuclear Quadrupole Moment of 119Sn

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

    Markus Reiher, Professor Giampaolo Barone

  134. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Markus Reiher

  135. Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Activity Spectra

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

    Markus Reiher

  136. The Shell Structure of Atoms

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

    Markus Reiher

  137. Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Markus Reiher

  138. Spin–Spin interactions in polynuclear transition-metal complexes

    Article • Chemical Physics Letters, January 2008, Elsevier

    Markus Reiher

  139. Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra

    Article • Chemical Physics, January 2008, Elsevier

    Markus Reiher

  140. The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study

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

    Markus Reiher

  141. Relativistic Effects on the Topology of the Electron Density

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

    Markus Reiher

  142. Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Compounds

    Article • ChemInform, September 2007, Wiley

    Markus Reiher

  143. Finding a Needle in a Haystack: Direct Determination of Vibrational Signatures in Complex Systems

    Article • ChemInform, August 2007, Wiley

    Markus Reiher

  144. Formation of a Nickel−Methyl Species in Methyl-Coenzyme M Reductase, an Enzyme Catalyzing Methane Formation

    Article • Journal of the American Chemical Society, August 2007, American Chemical Society (ACS)

    Markus Reiher

  145. Analytic high-order Douglas-Kroll-Hess electric field gradients

    Article • The Journal of Chemical Physics, August 2007, American Institute of Physics

    Markus Reiher, Professor Giampaolo Barone

  146. Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Compounds

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

    Markus Reiher

  147. Decomposition of density matrix renormalization group states into a Slater determinant basis

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Markus Reiher

  148. The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy

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

    Markus Reiher

  149. Syntheses of N‐(Diphenylphosphanyl)‐2‐pyridylmethylamine and Its Use as a Ligand in Magnesium and Zinc Complexes

    Article • Zeitschrift für anorganische und allgemeine Chemie, April 2007, Wiley

    Markus Reiher

  150. THF Solvates of Extremely Soluble Bis(2,4,6‐trimethylphenyl)calcium and Tris(2,6‐dimethoxyphenyl)dicalcium Iodide

    Article • Angewandte Chemie, February 2007, Wiley

    Markus Reiher

  151. THF‐Komplexe von extrem löslichem Bis(2,4,6‐trimethylphenyl)calcium und Tris(2,6‐dimethoxyphenyl)dicalciumiodid

    Article • Angewandte Chemie, February 2007, Wiley

    Markus Reiher

  152. Atomistic Approaches in Modern Biology

    Article • January 2007

    Markus Reiher

  153. On the definition of local spin in relativistic and nonrelativistic quantum chemistry

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

    Markus Reiher

  154. Regular no-pair Dirac operators: Numerical study of the convergence of high-order Douglas–Kroll–Hess transformations

    Article • Physics Letters A, January 2007, Elsevier

    Markus Reiher

  155. Finding a needle in a haystack: direct determination of vibrational signatures in complex systems

    Article • New Journal of Chemistry, January 2007, Royal Society of Chemistry

    Markus Reiher

  156. Theoretical Methods for Supramolecular Chemistry

    Article • December 2006, Wiley

    Markus Reiher

  157. Intrinsic Dinitrogen Activation at Bare Metal Atoms

    Article • ChemInform, December 2006, Wiley

    Markus Reiher

  158. Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands Based on a 6-Amino-6-deoxyglucopyranoside:  Structural and Magnetic Characterization

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

    Markus Reiher

  159. On the calculation of properties in the Douglas-Kroll-Hess framework

    Article • October 2006, Taylor & Francis

    Markus Reiher

  160. Quantum chemical methods for the vibrational spectroscopy of large molecules

    Article • October 2006, Taylor & Francis

    Markus Reiher

  161. Can Raman Optical Activity Separate Axial from Local Chirality? A Theoretical Study of Helical Deca‐Alanine

    Article • ChemPhysChem, October 2006, Wiley

    Markus Reiher

  162. Intrinsische Stickstoff‐Aktivierung an “nackten” Metallatomen

    Article • Angewandte Chemie, September 2006, Wiley

    Markus Reiher

  163. Intrinsic Dinitrogen Activation at Bare Metal Atoms

    Article • Angewandte Chemie, September 2006, Wiley

    Markus Reiher

  164. Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site

    Article • Journal of Computational Chemistry, June 2006, Wiley

    Markus Reiher

  165. Chirality‐Induced Switch in Hydrogen‐Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas Phase

    Article • Angewandte Chemie, May 2006, Wiley

    Markus Reiher

  166. Chirality‐Induced Switch in Hydrogen‐Bond Topology: Tetrameric Methyl Lactate Clusters in the Gas Phase

    Article • Angewandte Chemie, May 2006, Wiley

    Markus Reiher

  167. σ‐Donor‐ und π‐Acceptor‐Stapelwechselwirkungen in einer trans‐2‐verbrückten C60‐Cobalt(II)‐tetraphenylporphyrin‐Diade

    Article • Angewandte Chemie, May 2006, Wiley

    Markus Reiher

  168. σ‐Donor and π‐Acceptor Stacking Interactions in a trans‐2‐Linked C60–Cobalt(II) Tetraphenylporphyrin Diad

    Article • Angewandte Chemie, May 2006, Wiley

    Markus Reiher

  169. Direct targeting of adsorbate vibrations with mode-tracking

    Article • Surface Science, May 2006, Elsevier

    Markus Reiher

  170. Exact decoupling of the Dirac Hamiltonian. III. Molecular properties

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Markus Reiher

  171. Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order

    Article • The Journal of Chemical Physics, February 2006, American Institute of Physics

    Markus Reiher

  172. Construction of environment states in quantum-chemical density-matrix renormalization group calculations

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Markus Reiher

  173. Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry

    Article • Theoretical Chemistry Accounts, January 2006, Springer Science + Business Media

    Markus Reiher

  174. Investigation of the low‐spin to high‐spin transition in a novel [Fe(pmea)(NCS)2] complex by IR and Raman spectroscopy and DFT calculations

    Article • Journal of Raman Spectroscopy, January 2006, Wiley

    Markus Reiher

  175. Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes

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

    Markus Reiher

  176. Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions

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

    Markus Reiher

  177. Synthesis of Chiral Self-Assembling Rhombs and Their Characterization in Solution, in the Gas Phase, and at the Liquid−Solid Interface

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

    Markus Reiher, Professor Nakcheol Jeong

  178. Relativistic DMRG calculations on the curve crossing of cesium hydride

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

    Markus Reiher

  179. Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (2005)]

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

    Markus Reiher

  180. Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes

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

    Markus Reiher

  181. Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations

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

    Markus Reiher

  182. Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes

    Article • Theoretical Chemistry Accounts, July 2005, Springer Science + Business Media

    Markus Reiher

  183. Reviews in Computational Chemistry. Volume 20. Edited by Kenny B. Lipkowitz, Raima Larter and Tom R. Cundari.

    Article • ChemPhysChem, July 2005, Wiley

    Markus Reiher

  184. Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

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

    Markus Reiher

  185. Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations

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

    Markus Reiher

  186. The “Invisible” 13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A Theoretical Investigation

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

    Markus Reiher

  187. Symposium für Theoretische Chemie in Suhl

    Article • Nachrichten aus der Chemie, January 2005, Wiley

    Markus Reiher

  188. Car–Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann‐Type Nitrogenase Model Complexes

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

    Markus Reiher

  189. Comparative analysis of local spin definitions

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

    Markus Reiher

  190. Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings

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

    Markus Reiher

  191. Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order

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

    Markus Reiher

  192. A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes

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

    Markus Reiher

  193. A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

    Article • JBIC Journal of Biological Inorganic Chemistry, September 2004, Springer Science + Business Media

    Markus Reiher, Dr Matthias Stein

  194. Spektroskopischer und theoretischer Nachweis eines beständigen End‐on‐Kupfersuperoxokomplexes

    Article • Angewandte Chemie, August 2004, Wiley

    Markus Reiher

  195. Combined Spectroscopic and Theoretical Evidence for a Persistent End‐On Copper Superoxo Complex

    Article • Angewandte Chemie, August 2004, Wiley

    Markus Reiher

  196. Exact decoupling of the Dirac Hamiltonian. I. General theory

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

    Markus Reiher

  197. Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per‐Olov Löwdin. Vols. I and II. Edited by Erkki J. Brändas and Eugene S. Kryachko.

    Article • Angewandte Chemie, June 2004, Wiley

    Markus Reiher

  198. Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per‐Olov Löwdin. 2 Bände. Herausgegeben von Erkki J. Brändas und Eugene S. Kryachko.

    Article • Angewandte Chemie, June 2004, Wiley

    Markus Reiher

  199. Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas–Kroll transformation

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

    Markus Reiher

  200. Properties of WAu12.

    Article • ChemInform, March 2004, Wiley

    Markus Reiher

  201. Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires

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

    Markus Reiher

  202. From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied from the Point of View of Atomic Structure Theory.

    Article • ChemInform, January 2004, Wiley

    Markus Reiher

  203. Vibrational center–ligand couplings in transition metal complexes

    Article • Journal of Computational Chemistry, January 2004, Wiley

    Markus Reiher

  204. Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations

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

    Markus Reiher

  205. Properties of WAu12

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

    Mikael Johansson, Markus Reiher

  206. QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES

    Article • January 2004, Elsevier

    Markus Reiher

  207. TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS–KROLL TRANSFORMATION

    Article • January 2004, World Scientific Pub Co Pte Lt

    Markus Reiher

  208. Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

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

    Markus Reiher

  209. Fluorescence kinetics of aqueous solutions of tetracycline and its complexes with Mg2+ and Ca2+

    Article • Photochemical & Photobiological Sciences, November 2003, Springer Science + Business Media

    Markus Reiher

  210. From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View of Atomic Structure Theory

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

    Markus Reiher

  211. Notizen

    Article • Nachrichten aus der Chemie, July 2003, Wiley

    Markus Reiher

  212. Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me2S2)}2], the first dinuclear example

    Article • Inorganica Chimica Acta, May 2003, Elsevier

    Markus Reiher

  213. A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations

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

    Markus Reiher

  214. Theoretische Chemie 2002

    Article • Nachrichten aus der Chemie, March 2003, Wiley

    Markus Reiher

  215. Notizen

    Article • Nachrichten aus der Chemie, March 2003, Wiley

    Markus Reiher

  216. Chemie

    Article • Nachrichten aus der Chemie, February 2003, Wiley

    Markus Reiher

  217. A mode-selective quantum chemical method for tracking molecular vibrations applied to functionalized carbon nanotubes

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

    Markus Reiher

  218. Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors

    Article • January 2003, Springer Science + Business Media

    Markus Reiher

  219. Chemie

    Article • Nachrichten aus der Chemie, December 2002, Wiley

    Markus Reiher

  220. Publisher’s Note: Analytical local electron-electron interaction model potentials for atoms [Phys. Rev. A 66 , 022717 (2002)]

    Article • Physical Review A, November 2002, American Physical Society (APS)

    Markus Reiher

  221. The generalized Douglas–Kroll transformation

    Article • The Journal of Chemical Physics, November 2002, American Institute of Physics

    Markus Reiher

  222. Theoretical Study of the Fe(phen)2(NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals

    Article • Inorganic Chemistry, November 2002, American Chemical Society (ACS)

    Markus Reiher

  223. Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods

    Article • The Journal of Chemical Physics, November 2002, American Institute of Physics

    Markus Reiher

  224. Notizen

    Article • Nachrichten aus der Chemie, October 2002, Wiley

    Markus Reiher

  225. Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set

    Article • The Journal of Chemical Physics, September 2002, American Institute of Physics

    Markus Reiher

  226. Analytical local electron-electron interaction model potentials for atoms

    Article • Physical Review A, August 2002, American Physical Society (APS)

    Markus Reiher

  227. Notizen

    Article • Nachrichten aus der Chemie, July 2002, Wiley

    Markus Reiher

  228. The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters

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

    Markus Reiher

  229. Notizen

    Article • Nachrichten aus der Chemie, May 2002, Wiley

    Markus Reiher, Peter Richard Schreiner

  230. Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene

    Article • Journal of Computational Chemistry, April 2002, Wiley

    Markus Reiher

  231. Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dirac-Fock-Coulomb electron-electron interaction potentials

    Article • Physical Review A, March 2002, American Physical Society (APS)

    Markus Reiher

  232. Chapter 11 Two-component methods and the generalised Douglas-Kroll transformation

    Article • January 2002, Elsevier

    Markus Reiher

  233. Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

    Article • Theoretical Chemistry Accounts, December 2001, Springer Science + Business Media

    Markus Reiher

  234. Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies

    Article • Theoretical Chemistry Accounts, November 2001, Springer Science + Business Media

    Markus Reiher

  235. Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions

    Article • Journal of Physics B Atomic Molecular and Optical Physics, July 2001, Institute of Physics Publishing

    Markus Reiher

  236. A comparative study of finite nucleus models for low-lying states of few-electron high-Z atoms

    Article • Chemical Physics Letters, April 2000, Elsevier

    Markus Reiher

  237. ChemInform Abstract: Experimental Evidence for the Existence of Neutral P6: A New Allotrope of Phosphorus.

    Article • ChemInform, March 2000, Wiley

    Markus Reiher

  238. A quantum chemical study on the stability of [3n]-allenophanes (n = 2–4)

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Markus Reiher

  239. Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock and MCSCF calculations of atomic structures: I. Theoretical considerations

    Article • Journal of Physics B Atomic Molecular and Optical Physics, November 1999, Institute of Physics Publishing

    Markus Reiher

  240. Welche Bedeutung haben Theoretische Konzepte in der Chemie?

    Article • Chemie in unserer Zeit, June 1999, Wiley

    Markus Reiher

  241. Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in Their Divalent and Tetravalent Oxidation States

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

    Markus Reiher

  242. First-Principles Approach to Vibrational Spectroscopy of Biomolecules

    Article • Springer Science + Business Media

    Markus Reiher