Peter Comba

发表

Software and Force Fields

Peter Comba, Trevor W. Hambley, 2007 .

DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy

Peter Comba, Mihail Atanasov, Bodo Martin, 2006, J. Comput. Chem..

A new molecular mechanics force field for the oxidized form of blue copper proteins

Peter Comba, Rainer Remenyi, P. Comba, 2002, J. Comput. Chem..

Appendix 3: Software and Force Fields

Peter Comba, Trevor W. Hambley, Bodo Martin, 2009 .

Computational Coordination Chemistry

Peter Comba, 2020 .

Bispidines as a platform for targeted multimodal imaging

Martin Walther, Peter Comba, Jörg Steinbach, 2014 .

Conformational searching of transition metal compounds

Peter Comba, Jessica Bartol, Michael Melter, 1999, J. Comput. Chem..

Computation of cavity shapes, sizes, and plasticities

Peter Comba, Rainer Remenyi, Norbert Okon, 1999, J. Comput. Chem..

An efficient fluctuating charge model for transition metal complexes

Peter Comba, Bodo Martin, Avik Sanyal, 2013, J. Comput. Chem..

Molecular mechanics modeling of organic backbone of metal-free and coordinated ligands

Christian Buning, Peter Comba, Jan Reedijk, 1998, J. Comput. Chem..

Fit and misfit between ligands and metal ions

Peter Comba, P. Comba, Wolfgang Schiek, 2003 .

The Directionality of d‐Orbitals and Molecular‐Mechanics Calculations of Octahedral Transition‐Metal Compounds

Peter Comba, Trevor W. Hambley, Marc Ströhle, 1995 .

Molecular modeling of inorganic compounds

Peter Comba, Trevor W. Hambley, Bodo Martin, 1995 .

Inorganic Molecular Mechanics

Peter Comba, Marc Zimmer, 1996 .

Modeling of molecular properties

Peter Comba, P. Comba, 2011 .

Calculation of exchange coupling constants of transition metal complexes with DFT.

Peter Comba, Bodo Martin, P. Comba, 2009, The journal of physical chemistry. A.

Distortional isomerism with copper(I) complexes of 3,7-diazabicyclo[3.3.1]nonane derivatives.

Peter Comba, Heidi Rohwer, P. Comba, 2009, Dalton transactions.

Coordination compounds in the entatic state

Peter Comba, P. Comba, 2000 .

A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals

Peter Comba, Hans-Jürgen Pietzsch, Bodo Martin, 2006 .

Epr-Spectrum and Metal-Ligand Bonding Parameters of a Low-Spin (hexaamine)iron(iii) Complex

Peter Comba, Mark J. Riley, Paul V. Bernhardt, 1991 .

Computation of structures and properties of transition metal compounds

Peter Comba, P. Comba, Marion Kerscher, 2009 .

Molecular mechanics modeling of organic backbone of metal‐free and coordinated ligands

Christian Buning, Peter Comba, Jan Reedijk, 1998 .

FMN-coated fluorescent iron oxide nanoparticles for RCP-mediated targeting and labeling of metabolically active cancer and endothelial cells.

Fabian Kiessling, Peter Comba, Twan Lammers, 2011, Biomaterials.

Interpretation of Electronic and EPR Spectra of Copper(II) Amine Complexes: A Test of the MM-AOM Method

Peter Comba, Trevor W. Hambley, P. Comba, 1995 .

Oxidation of cyclohexane by a high-valent iron bispidine complex: a combined experimental and computational mechanistic study.

Martin Maurer, Peter Comba, Prabha Vadivelu, 2008, The journal of physical chemistry. A.

Molecular mechanics and the Jahn-Teller effect

Peter Comba, P. Comba, M. Zimmer, 1994 .

Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin

Peter Comba, Rainer Remenyi, Agustí Lledós, 2001 .

Inorganic and bioinorganic molecular mechanics modeling—the problem of the force field parameterization

Peter Comba, Rainer Remenyi, P. Comba, 2003 .

Oxidation of cyclohexane by high-valent iron bispidine complexes: tetradentate versus pentadentate ligands.

Martin Maurer, Peter Comba, P. Comba, 2009, Inorganic chemistry.