Markus Reiher

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

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

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

Optimized unrestricted Kohn–Sham potentials from ab initio spin densities

• The Journal of Chemical Physics
• January 2013

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

• The Journal of Chemical Physics
• 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

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

Local relativistic exact decoupling

• The Journal of Chemical Physics
• January 2012

Molecular structure calculations: A unified quantum mechanical description of electrons...

• The Journal of Chemical Physics
• 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

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

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

Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step t...

• The Journal of Chemical Physics
• January 2011

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

• The Journal of Chemical Physics
• January 2011

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

• The Journal of 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

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

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

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

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

• The Journal of Chemical Physics
• January 2010

Accurate frozen-density embedding potentials as a first step towards a subsystem descri...

• The Journal of Chemical Physics
• January 2010

Basis set representation of the electron density at an atomic nucleus

• The Journal of Chemical Physics
• 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

Ligands for Dinitrogen Fixation at Schrock-Type Catalysts

• Inorganic Chemistry
• 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

Intensity tracking for theoretical infrared spectroscopy of large molecules

• The Journal of Chemical Physics
• January 2009

Localizing normal modes in large molecules

• The Journal of Chemical Physics
• January 2009

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

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

Density matrix renormalization group calculations on relative energies of transition me...

• The Journal of Chemical Physics
• January 2008

Topological analysis of electron densities from Kohn-Sham and subsystem density functio...

• The Journal of Chemical Physics
• January 2008

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

• The Journal of 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

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

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

• The Journal of Chemical Physics
• 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

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

• Theoretical Chemistry Accounts
• January 2006

Construction of environment states in quantum-chemical density-matrix renormalization g...

• The Journal of Chemical Physics
• January 2006

Exact decoupling of the Dirac Hamiltonian. III. Molecular properties

• The Journal of Chemical Physics
• January 2006

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

• Journal of Computational Chemistry
• January 2006

Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular proper...

• The Journal of Chemical Physics
• 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

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

The ?Invisible?13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A T...

• Chemistry - A European Journal
• February 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

Relativistic DMRG calculations on the curve crossing of cesium hydride

• The Journal of Chemical Physics
• January 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

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

• The Journal of Chemical Physics
• January 2005

Comment on “Gradient-based direct normal-mode analysis” [J. Chem. Phys. 122, 184106 (20...

• The Journal of Chemical Physics
• January 2005

Comparison of density functionals for differences between the high- ([sup 5]T[sub 2g]) ...

• The Journal of Chemical Physics
• 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

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

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

Exact decoupling of the Dirac Hamiltonian. I. General theory

• The Journal of Chemical Physics
• 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

Correlated ab initio calculations of spectroscopic parameters of SnO within the framewo...

• The Journal of 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

Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors

• January 2003

A mode-selective quantum chemical method for tracking molecular vibrations applied to f...

• The Journal of Chemical Physics
• 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

Notizen

• Nachrichten aus der Chemie
• October 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

The generalized Douglas–Kroll transformation

• The Journal of Chemical Physics
• January 2002

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

• January 2002

Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration an...

• The Journal of Chemical Physics
• January 2002

Assertion and validation of the performance of the B3LYP[sup ⋆] functional for the firs...

• The Journal of Chemical Physics
• 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