Markus Reiher
ETH Zürich, D-CHAB
Professor, Chemistry
Switzerland
My co-authors include
Professor Giampaolo Barone
Veniamin Borin
irene conti
My Publications
Tailored coupled cluster theory in varying correlation regimes
The Journal of Chemical Physics
December 2020
Modern quantum chemistry with [Open]Molcas
The Journal of Chemical Physics
June 2020
Nuclear-electronic all-particle density matrix renormalization group
The Journal of Chemical Physics
May 2020
Erratum: “Density matrix renormalization group with efficient dynamical electron correl...
The Journal of Chemical Physics
April 2020
The density matrix renormalization group in chemistry and molecular physics: Recent dev...
The Journal of Chemical Physics
January 2020
H3+ as a five-body problem described with explicitly correlated Gaussian basis sets
The Journal of Chemical Physics
October 2019
Erratum: “Generalized elimination of the global translation from explicitly correlated ...
The Journal of Chemical Physics
July 2019
Optimization of highly excited matrix product states with an application to vibrational...
The Journal of Chemical Physics
March 2019
Explicitly correlated Gaussian functions with shifted-center and projection techniques ...
The Journal of Chemical Physics
November 2018
Quantum system partitioning at the single-particle level
The Journal of Chemical Physics
November 2018
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
Physical Chemistry Chemical Physics
January 2015
Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium n...
Physical Chemistry Chemical Physics
January 2015
Determining Factors for the Accuracy of DMRG in Chemistry
CHIMIA International Journal for Chemistry
April 2014
Inverse quantum chemistry: Concepts and strategies for rational compound design
International Journal of Quantum Chemistry
April 2014
Gradient‐driven molecule construction: An inverse approach applied to the design of sma...
International Journal of Quantum Chemistry
April 2014
Facile Synthesis and Theoretical Conformation Analysis of a Triazine-Based Double-Decke...
Chemistry - A European Journal
April 2014
Communication: Four-component density matrix renormalization group
The Journal of Chemical Physics
January 2014
Inaccessibility of the μ-hydride species in [FeFe] hydrogenases
Chemical Science
January 2014
Unravelling the quantum-entanglement effect of noble gas coordination on the spin groun...
Physical Chemistry Chemical Physics
January 2014
Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds
Physical Chemistry Chemical Physics
January 2014
Studying chemical reactivity in a virtual environment
Faraday Discussions
January 2014
Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling
Chemical Science
January 2014
Theoretical 57 Fe Mössbauer Spectroscopy for Structure Elucidation of [Fe] Hydrogenase...
Inorganic Chemistry
December 2013
Characteristic Raman Optical Activity Signatures of Protein β-Sheets
The Journal of Physical Chemistry
October 2013
Studies toward the Development of New Silicon-Containing Building Blocks for the Direc...
Journal of Medicinal Chemistry
October 2013
Local Spin Analysis and Chemical Bonding
Chemistry - A European Journal
September 2013
Total Synthesis and Detection of the Bilirubin Oxidation Product ( Z )-2-(3-Ethenyl-4-...
Organic Letters
September 2013
Structure-Property Relationships of Fe4S4Clusters
ChemPlusChem
July 2013
Orbital Entanglement in Bond-Formation Processes
Journal of Chemical Theory and Computation
July 2013
Silyl group migration in a P-silylated phosphonium ylide derived from dppm — A combined...
Inorganic Chemistry Communications
June 2013
An efficient implementation of two-component relativistic exact-decoupling methods for ...
The Journal of Chemical Physics
May 2013
Kinetic Modeling of Hydrogen Conversion at [Fe] Hydrogenase Active-Site Models
The Journal of Physical Chemistry
May 2013
Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Ni...
Helvetica Chimica Acta
May 2013
Elimination of the translational kinetic energy contamination in pre-Born–Oppenheimer c...
Molecular Physics
April 2013
Optimized unrestricted Kohn–Sham potentials from ab initio spin densities
The Journal of Chemical Physics
January 2013
Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration
Chemical Communications
January 2013
Analysis of differences in oxygen sensitivity of Fe–S clusters
Dalton Transactions
January 2013
Electric-field effects on the [FeFe]-hydrogenase active site
Chemical Communications
January 2013
Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts
MRS Proceedings
January 2013
Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupl...
Journal of Chemical Theory and Computation
November 2012
Entanglement Measures for Single- and Multireference Correlation Effects
The Journal of Physical Chemistry Letters
November 2012
Real-time quantum chemistry
International Journal of Quantum Chemistry
October 2012
ChemInform Abstract: Hydrogenases and Oxygen
ChemInform
September 2012
Spin in density-functional theory
International Journal of Quantum Chemistry
August 2012
Molecular structure calculations: A unified quantum mechanical description of electrons...
The Journal of Chemical Physics
July 2012
Local relativistic exact decoupling
The Journal of Chemical Physics
June 2012
MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel sta...
Journal of Computational Chemistry
June 2012
Accurate ab Initio Spin Densities
Journal of Chemical Theory and Computation
June 2012
How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?
The Journal of Physical Chemistry A
June 2012
ChemInform Abstract: Density Functional Theory for Transition Metal Chemistry: The Case...
ChemInform
May 2012
Theoretical Methods for Supramolecular Chemistry
March 2012
Hydrogenases and oxygen
Chemical Science
January 2012
Exact decoupling of the relativistic Fock operator
January 2012
Exact decoupling of the relativistic Fock operator
Theoretical Chemistry Accounts
January 2012
Regioselectivity of H Cluster Oxidation
Journal of the American Chemical Society
December 2011
Editorial: Recent Progress in Theoretical and Computational Chemistry
ChemPhysChem
December 2011
Extracting elements of molecular structure from the all-particle wave function
The Journal of Chemical Physics
November 2011
Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration
ChemPhysChem
October 2011
Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting...
September 2011
Relativistic Electronic Structure Theory for Molecular Spectroscopy
September 2011
Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl C...
Journal of Chemical Theory and Computation
September 2011
Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step t...
The Journal of Chemical Physics
July 2011
Construction of CASCI-type wave functions for very large active spaces
The Journal of Chemical Physics
June 2011
Relativistic Douglas–Kroll–Hess theory
Wiley Interdisciplinary Reviews Computational Molecular Science
June 2011
Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of...
Journal of Chemical Theory and Computation
June 2011
On the emergence of molecular structure
Physical Review A
May 2011
Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
Inorganic Chemistry
May 2011
Identifying Protein β-Turns with Vibrational Raman Optical Activity
ChemPhysChem
March 2011
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
Theoretical Chemistry Accounts
March 2011
Oxygen Coordination to the Active Site of Hmd in Relation to [FeFe] Hydrogenase
European Journal of Inorganic Chemistry
February 2011
Quantum-information analysis of electronic states of different molecular structures
Physical Review A
January 2011
New electron correlation theories for transition metal chemistry
Physical Chemistry Chemical Physics
January 2011
Electron Density in Quantum Theory
January 2011
An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of p...
Faraday Discussions
January 2011
Catalytic synthesis of vinylphosphanes via calcium-mediated intermolecular hydrophospha...
Journal of Organometallic Chemistry
January 2011
Basis set representation of the electron density at an atomic nucleus
The Journal of Chemical Physics
October 2010
Complete-graph tensor network states: a new fermionic wave function ansatz for molecules
New Journal of Physics
October 2010
Corrections to Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase
Inorganic Chemistry
September 2010
Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules
Angewandte Chemie
September 2010
Ion Dynamics in Confined Spaces: Sodium Ion Mobility in Icosahedral Container Molecules
Angewandte Chemie International Edition
September 2010
A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibration...
The Journal of Physical Chemistry
August 2010
Analysis of Vibrational Raman Optical Activity Signatures of the (TG) N and (GG) N Con...
The Journal of Physical Chemistry A
July 2010
A Unifying Structural and Electronic Concept for Hmd and [FeFe] Hydrogenase Active Sites
Inorganic Chemistry
July 2010
ChemInform Abstract: Experimental Evidence for the Existence of Neutral P6: A New Allot...
ChemInform
June 2010
Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes
ChemPhysChem
May 2010
Accurate frozen-density embedding potentials as a first step towards a subsystem descri...
The Journal of Chemical Physics
April 2010
The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
Zeitschrift für Physikalische Chemie
April 2010
Synthesis, Structures, and Magnetic Properties ofN-Trialkylsilyl-8-amidoquinoline Compl...
European Journal of Inorganic Chemistry
April 2010
ChemInform Abstract: Subvalent Organometallic Compounds of the Alkaline Earth Metals in...
ChemInform
March 2010
DMRG control using an automated Richardson-type error protocol
Molecular Physics
February 2010
Enhancement and de-enhancement effects in vibrational resonance Raman optical activity
The Journal of Chemical Physics
January 2010
Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein
The Journal of Physical Chemistry
January 2010
MOLCAS 7: The Next Generation
Journal of Computational Chemistry
January 2010
Relativistic effects on the Fukui function
Theoretical Chemistry Accounts
January 2010
Spin Interactions in Cluster Chemistry
January 2010
Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States
European Journal of Inorganic Chemistry
January 2010
The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
January 2010
Raman Optical Activity Study of the Signatures Associated to (TG)[sub N] and (GG)[sub N...
January 2010
Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Opt...
Chemistry - A European Journal
December 2009
Milde Stickstofffixierung:Was sagt die Theorie?
Nachrichten aus der Chemie
November 2009
Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β- d -glucopyr...
The Journal of Physical Chemistry A
October 2009
Haptic quantum chemistry
Journal of Computational Chemistry
October 2009
Intensity-Carrying Modes in Raman and Raman Optical Activity Spectroscopy
ChemPhysChem
August 2009
Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase
Inorganic Chemistry
August 2009
Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β- d -glucopyranose
The Journal of Physical Chemistry A
July 2009
Intensity Tracking for Vibrational Spectra of Large Molecules
CHIMIA International Journal for Chemistry
May 2009
A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybd...
Chemistry - A European Journal
May 2009
Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in ...
The Journal of Physical Chemistry
May 2009
A Theoretical Challenge: Transition-Metal Compounds
CHIMIA International Journal for Chemistry
March 2009
Organofluorosilanes as Model Compounds for18F-Labeled Silicon-Based PET Tracers and the...
Chemistry - A European Journal
March 2009
Stable “Inverse” Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structu...
Journal of the American Chemical Society
March 2009
Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[N-(diphenylphosphanyl)(2-pyr...
Zeitschrift für anorganische und allgemeine Chemie
March 2009
Localizing normal modes in large molecules
The Journal of Chemical Physics
February 2009
Ligands for Dinitrogen Fixation at Schrock-Type Catalysts
Inorganic Chemistry
February 2009
Intensity tracking for theoretical infrared spectroscopy of large molecules
The Journal of Chemical Physics
February 2009
Electromagnetic fields in relativistic one-particle equations
Chemical Physics
February 2009
Relativistic Quantum Chemistry
January 2009
Restrained optimization of broken-symmetry determinants
International Journal of Quantum Chemistry
January 2009
Selective calculation of high-intensity vibrations in molecular resonance Raman spectra
The Journal of Chemical Physics
November 2008
QM/MM vibrational mode tracking
Journal of Computational Chemistry
November 2008
The Douglas–Kroll–Hess electron density at an atomic nucleus
Chemical Physics Letters
November 2008
Calculated Raman Optical Activity Signatures of Tryptophan Side Chains
ChemPhysChem
October 2008
Wichtig für die Begriffsfindung in der Computerchemie
Angewandte Chemie
September 2008
Important for the Definition of Terminology in Computational Chemistry
Angewandte Chemie International Edition
September 2008
First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employ...
Inorganic Chemistry
September 2008
Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coe...
JBIC Journal of Biological Inorganic Chemistry
August 2008
Analysis of electron density distributions from subsystem density functional theory app...
Chemical Physics Letters
August 2008
A Nickel Hydride Complex in the Active Site of Methyl-Coenzyme M Reductase: Implication...
Journal of the American Chemical Society
August 2008
(N,N) vs. (N,S) chelation of palladium in asymmetric allylic substitution using bis(thi...
Journal of Organometallic Chemistry
July 2008
Raman optical activity spectra of chiral transition metal complexes
Chemical Physics
May 2008
First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employ...
Inorganic Chemistry
May 2008
Gas-Phase C−H and N−H Bond Activation by a High Valent Nitrido-Iron Dication and 〈NH〉-T...
Journal of the American Chemical Society
April 2008
The Shell Structure of Atoms
Journal of Chemical Theory and Computation
February 2008
Nuclear Quadrupole Moment of119Sn
The Journal of Physical Chemistry A
February 2008
Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Acti...
The Journal of Physical Chemistry
February 2008
Topological analysis of electron densities from Kohn-Sham and subsystem density functio...
The Journal of Chemical Physics
January 2008
Density matrix renormalization group calculations on relative energies of transition me...
The Journal of Chemical Physics
January 2008
Spin–Spin interactions in polynuclear transition-metal complexes
Chemical Physics Letters
January 2008
Importance of backbone angles versus amino acid configurations in peptide vibrational R...
Chemical Physics
January 2008
The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt):...
Chemistry - A European Journal
December 2007
Relativistic Effects on the Topology of the Electron Density
Journal of Chemical Theory and Computation
November 2007
Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Comp...
ChemInform
October 2007
Finding a Needle in a Haystack: Direct Determination of Vibrational Signatures in Compl...
ChemInform
September 2007
Formation of a Nickel−Methyl Species in Methyl-Coenzyme M Reductase, an Enzyme Catalyzi...
Journal of the American Chemical Society
September 2007
Analytic high-order Douglas-Kroll-Hess electric field gradients
The Journal of Chemical Physics
August 2007
Heavy Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal Comp...
Chemistry - A European Journal
July 2007
Decomposition of density matrix renormalization group states into a Slater determinant ...
The Journal of Chemical Physics
June 2007
Syntheses ofN-(Diphenylphosphanyl)-2-pyridylmethylamine and Its Use as a Ligand in Magn...
Zeitschrift für anorganische und allgemeine Chemie
May 2007
The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis ...
The Journal of Physical Chemistry
May 2007
THF Solvates of Extremely Soluble Bis(2,4,6-trimethylphenyl)calcium and Tris(2,6-dimeth...
Angewandte Chemie International Edition
February 2007
THF-Komplexe von extrem löslichem Bis(2,4,6-trimethylphenyl)calcium und Tris(2,6-dimeth...
Angewandte Chemie
February 2007
Intrinsic Dinitrogen Activation at Bare Metal Atoms
ChemInform
January 2007
Atomistic Approaches in Modern Biology
January 2007
On the definition of local spin in relativistic and nonrelativistic quantum chemistry
Faraday Discussions
January 2007
Regular no-pair Dirac operators: Numerical study of the convergence of high-order Dougl...
Physics Letters A
January 2007
Finding a needle in a haystack: direct determination of vibrational signatures in compl...
New Journal of Chemistry
January 2007
Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands Based on a 6-Amino-6-d...
Inorganic Chemistry
December 2006
On the calculation of properties in the Douglas-Kroll-Hess framework
October 2006
Quantum chemical methods for the vibrational spectroscopy of large molecules
October 2006
Can Raman Optical Activity Separate Axial from Local Chirality? A Theoretical Study of ...
ChemPhysChem
October 2006
Intrinsische Stickstoff-Aktivierung an “nackten” Metallatomen
Angewandte Chemie
September 2006
Intrinsic Dinitrogen Activation at Bare Metal Atoms
Angewandte Chemie International Edition
September 2006
Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters ...
Angewandte Chemie
May 2006
Chirality-Induced Switch in Hydrogen-Bond Topology: Tetrameric Methyl Lactate Clusters ...
Angewandte Chemie International Edition
May 2006
σ-Donor- und π-Acceptor-Stapelwechselwirkungen in einertrans-2-verbrückten C60-Cobalt(I...
Angewandte Chemie
May 2006
σ-Donor and π-Acceptor Stacking Interactions in atrans-2-Linked C60–Cobalt(II) Tetraphe...
Angewandte Chemie International Edition
May 2006
Direct targeting of adsorbate vibrations with mode-tracking
Surface Science
May 2006
Exact decoupling of the Dirac Hamiltonian. III. Molecular properties
The Journal of Chemical Physics
February 2006
Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular proper...
The Journal of Chemical Physics
February 2006
Construction of environment states in quantum-chemical density-matrix renormalization g...
The Journal of Chemical Physics
January 2006
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry
Theoretical Chemistry Accounts
January 2006
Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase acti...
Journal of Computational Chemistry
January 2006
Investigation of the low-spin to high-spin transition in a novel [Fe(pmea)(NCS)2] compl...
Journal of Raman Spectroscopy
January 2006
Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Associ...
Chemistry - A European Journal
December 2005
Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions
Inorganic Chemistry
December 2005
Synthesis of Chiral Self-Assembling Rhombs and Their Characterization in Solution, in t...
Journal of the American Chemical Society
December 2005
Relativistic DMRG calculations on the curve crossing of cesium hydride
The Journal of Chemical Physics
November 2005
Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (20...
The Journal of Chemical Physics
September 2005
Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−...
Inorganic Chemistry
September 2005
Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calcu...
The Journal of Physical Chemistry A
August 2005
Analysis of spin states, spin barriers, and trans-effects involved in the coordination ...
Theoretical Chemistry Accounts
July 2005
Reviews in Computational Chemistry. Volume 20. Edited by Kenny B. Lipkowitz, Raima Lart...
ChemPhysChem
July 2005
Comparison of density functionals for differences between the high- (T2g5) and low- (A1...
The Journal of Chemical Physics
June 2005
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll...
The Journal of Chemical Physics
May 2005
The ?Invisible?13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A T...
Chemistry - A European Journal
February 2005
Comparative analysis of local spin definitions
The Journal of Chemical Physics
January 2005
Convergence behavior of the density-matrix renormalization group algorithm for optimize...
The Journal of Chemical Physics
January 2005
Car-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sel...
Chemistry - A European Journal
January 2005
Symposium für Theoretische Chemie in Suhl
Nachrichten aus der Chemie
January 2005
A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes
Chemistry - A European Journal
September 2004
A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogen...
JBIC Journal of Biological Inorganic Chemistry
September 2004
Spektroskopischer und theoretischer Nachweis eines beständigen End-on-Kupfersuperoxokom...
Angewandte Chemie
August 2004
Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper Superoxo...
Angewandte Chemie International Edition
August 2004
Exact decoupling of the Dirac Hamiltonian. I. General theory
The Journal of Chemical Physics
August 2004
Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per-Olov Löwdin. 2 B...
Angewandte Chemie
June 2004
Fundamental World of Quantum Chemistry. A Tribute to the Memory of Per-Olov Löwdin. Vol...
Angewandte Chemie International Edition
June 2004
Correlated ab initio calculations of spectroscopic parameters of SnO within the framewo...
The Journal of Chemical Physics
May 2004
Properties of WAu12.
ChemInform
March 2004
Mode Tracking of Preselected Vibrations of One-Dimensional Molecular Wires
The Journal of Physical Chemistry A
March 2004
From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied from the Point of View...
ChemInform
February 2004
Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies...
The Journal of Physical Chemistry A
February 2004
Properties of WAu12
Physical Chemistry Chemical Physics
January 2004
QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLM...
January 2004
Vibrational center-ligand couplings in transition metal complexes
Journal of Computational Chemistry
January 2004
TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS–KROLL TRANSFORMATION
January 2004
Convergence characteristics and efficiency of mode-tracking calculations on pre-selecte...
Physical Chemistry Chemical Physics
January 2004
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess trans...
The Journal of Chemical Physics
January 2004
From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View...
Chemistry - A European Journal
November 2003
Notizen
Nachrichten aus der Chemie
July 2003
A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Mole...
The Journal of Physical Chemistry A
May 2003
Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiP...
Inorganica Chimica Acta
May 2003
Theoretische Chemie 2002
Nachrichten aus der Chemie
March 2003
Notizen
Nachrichten aus der Chemie
March 2003
Chemie
Nachrichten aus der Chemie
February 2003
A mode-selective quantum chemical method for tracking molecular vibrations applied to f...
The Journal of Chemical Physics
January 2003
Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors
January 2003
Fluorescence kinetics of aqueous solutions of tetracycline and its complexes with Mg2+ ...
Photochemical & Photobiological Sciences
January 2003
Chemie
Nachrichten aus der Chemie
December 2002
Theoretical Study of the Fe(phen) 2 (NCS) 2 Spin-Crossover Complex with Reparametrized...
Inorganic Chemistry
December 2002
Publisher’s Note: Analytical local electron-electron interaction model potentials for ...
Physical Review A
November 2002
The generalized Douglas–Kroll transformation
The Journal of Chemical Physics
November 2002
Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration an...
The Journal of Chemical Physics
November 2002
Notizen
Nachrichten aus der Chemie
October 2002
Assertion and validation of the performance of the B3LYP⋆ functional for the first tran...
The Journal of Chemical Physics
September 2002
Analytical local electron-electron interaction model potentials for atoms
Physical Review A
August 2002
Notizen
Nachrichten aus der Chemie
July 2002
The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO− n ...
Journal of the American Chemical Society
May 2002
Notizen
Nachrichten aus der Chemie
May 2002
Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spe...
Journal of Computational Chemistry
April 2002
Analysis of the asymptotic and short-range behavior of quasilocal Hartree-Fock and Dira...
Physical Review A
March 2002
Chapter 11 Two-component methods and the generalised Douglas-Kroll transformation
January 2002
Reparameterization of hybrid functionals based on energy differences of states of diffe...
Theoretical Chemistry Accounts
December 2001
Stabilization of diazene in Fe(II)-sulfur model complexes relevant for nitrogenase acti...
Theoretical Chemistry Accounts
November 2001
Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock ...
Journal of Physics B Atomic Molecular and Optical Physics
July 2001
A comparative study of finite nucleus models for low-lying states of few-electron high-...
Chemical Physics Letters
April 2000
A quantum chemical study on the stability of [3n]-allenophanes (n = 2–4)
Physical Chemistry Chemical Physics
January 2000
Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock ...
Journal of Physics B Atomic Molecular and Optical Physics
November 1999
Welche Bedeutung haben Theoretische Konzepte in der Chemie?
Chemie in unserer Zeit
June 1999
Bonding Properties of Amidinate Complexes of the Group 14 Elements Silicon, Germanium,...
Inorganic Chemistry
January 1999
Theoretical Methods for Supramolecular Chemistry
First-Principles Approach to Vibrational Spectroscopy of Biomolecules
