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r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

The Journal of chemical physics, 2021-02, Vol.154 (6), p.061101-061101

2021

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COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

The journal of physical chemistry. B, 2020-04, Vol.124 (16), p.3343-3354

2020

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Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic

The journal of physical chemistry. B, 2014-12, Vol.118 (51), p.14833-14842

2014

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COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

The journal of physical chemistry. B, 2008-09, Vol.112 (38), p.12148-12157

2008

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Density Functional Theory Calculations and Exploration of a Possible Mechanism of N2 Reduction by Nitrogenase

Journal of the American Chemical Society, 2004-03, Vol.126 (8), p.2588-2601

2004

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TmoleX--A graphical user interface for TURBOMOLE

Journal of computational chemistry, 2010-12, Vol.31 (16), p.2967-2970

2010

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COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (18), p.9225-9238

2019

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COSMO plex : self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (18), p.9225-9238

2019

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COSMO perm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

The journal of physical chemistry. B, 2020-04, Vol.124 (16), p.3343-3354

2020

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COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RSElectronic supplementary information (ESI) available: A description of the AUTOBOX algorithm used for the preparation of COSMOplex input distributions and experimental reference values for different systems. See DOI: 10.1039/c9cp01169b

2019-05

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r 2 SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

The Journal of chemical physics, 2021-02, Vol.154 (6), p.061101

2021

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thermocalc - A poor man's approach to computational thermochemistry

Journal of computational chemistry, 2012-03, Vol.33 (8), p.881-886

2012

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Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMO mic

The journal of physical chemistry. B, 2014-12, Vol.118 (51), p.14833-14842

2014

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Density Functional Theory Calculations and Exploration of a Possible Mechanism of N 2 Reduction by Nitrogenase

Journal of the American Chemical Society, 2004-03, Vol.126 (8), p.2588-2601

2004

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Sodium Tetra-tert-butylcyclopentaphosphanide: Synthesis, Structure, and Unexpected Formation of a Nickel(0) Tri-tert-butylcyclopentaphosphene Complex

Angewandte Chemie (International ed.), 2001-11, Vol.40 (22), p.4217-4219

2001

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Density functional theory calculations on the nitrogenase cofactor and synthetic analogs

Journal of inorganic biochemistry, 2003-07, Vol.96 (1), p.19-19

2003

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An Unusual Bonding Situation in a Novel Au I ‐Phosphido Complex with a Planar Au 3 P 3 Framework

European journal of inorganic chemistry, 2003-04, Vol.2003 (8), p.1518-2522

2003

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An Unusual Bonding Situation in a Novel AuI-Phosphido Complex with a Planar Au3P3 Framework

European journal of inorganic chemistry, 2003-04, Vol.2003 (8), p.1518-2522

2003

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A Metalloid Al14 Cluster with the Structure of a "Nano-Wheel"

Angewandte Chemie (International ed.), 2000-02, Vol.39 (4), p.799-801

2000

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Ein metalloider Al14-Cluster mit der Struktur eines ,,Nano-Rades

Angewandte Chemie, 2000-02, Vol.112 (4), p.828-830

2000

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Natriumtetra-tert-butylcyclopentaphosphanid - Synthese, Struktur und unerwartete Bildung eines Nickel(0)-tri-tert-butylcyclopentaphosphen-Komplexes

Angewandte Chemie, 2001-11, Vol.113 (22), p.4345-4348

2001

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Ein metalloider Al14‐Cluster mit der Struktur eines „Nano‐Rades

Angewandte Chemie, 2000-02, Vol.112 (4), p.828-830

2000

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Quantum chemistry: Large molecules - small computers

Berichte der Bunsengesellschaft für Physikalische Chemie, 1998-06, Vol.102 (6), p.795-804

1998

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r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic

COSMOmic: A Mechanistic Approach to the Calculation of Membrane−Water Partition Coefficients and Internal Distributions within Membranes and Micelles

Density Functional Theory Calculations and Exploration of a Possible Mechanism of N2 Reduction by Nitrogenase

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TmoleX--A graphical user interface for TURBOMOLE

COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

COSMO plex : self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

COSMO perm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

r 2 SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

thermocalc - A poor man's approach to computational thermochemistry

Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMO mic

Density Functional Theory Calculations and Exploration of a Possible Mechanism of N 2 Reduction by Nitrogenase

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Sodium Tetra-tert-butylcyclopentaphosphanide: Synthesis, Structure, and Unexpected Formation of a Nickel(0) Tri-tert-butylcyclopentaphosphene Complex

Density functional theory calculations on the nitrogenase cofactor and synthetic analogs

An Unusual Bonding Situation in a Novel Au I ‐Phosphido Complex with a Planar Au 3 P 3 Framework

An Unusual Bonding Situation in a Novel AuI-Phosphido Complex with a Planar Au3P3 Framework

A Metalloid Al14 Cluster with the Structure of a "Nano-Wheel"

Ein metalloider Al14-Cluster mit der Struktur eines ,,Nano-Rades

Natriumtetra-tert-butylcyclopentaphosphanid - Synthese, Struktur und unerwartete Bildung eines Nickel(0)-tri-tert-butylcyclopentaphosphen-Komplexes

Ein metalloider Al14‐Cluster mit der Struktur eines „Nano‐Rades

Quantum chemistry: Large molecules - small computers

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