G. Geudtner

发表

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

D. Salahub, Isabelle Navizet, J. Cuny, 2019, Molecules.

Quantum chemical study of carbon monoxide adsorption at the MgO(100) surface

K. Jug, G. Geudtner, 1996 .

Auxiliary Density Functional Theory: From Molecules to Nanostructures

D. Salahub, P. Calaminici, A. Goursot, 2015 .

Parallelization of the variational fitting of the Coulomb potential

P. Calaminici, A. Köster, G. Geudtner, 2005 .

SINDO1 study of diffusion in β‐LiAl

A. Köster, K. Jug, G. Geudtner, 1998 .

deMon2k

Jorge M Del Campo, D. Salahub, P. Calaminici, 2012 .

Transition-state searches in metal clusters by first-principle methods.

P. Calaminici, J. Vásquez-Pérez, A. Köster, 2015, The journal of physical chemistry. A.

Parallelization of three-center electron repulsion integrals

P. Calaminici, A. Köster, G. Geudtner, 2006 .

MSINDO parameterization for third‐row transition metals

Gerald Geudtner, Thomas Bredow, Karl Jug, 2001, J. Comput. Chem..

Bond energies for molecules, clusters, and deposit systems

Gerald Geudtner, Karl Jug, K. Jug, 2003, J. Comput. Chem..

Treatment of hydrogen bonding in SINDO1

Gerald Geudtner, Karl Jug, K. Jug, 1993, J. Comput. Chem..

Embedding procedure for cluster calculations of ionic crystals

T. Bredow, K. Jug, G. Geudtner, 1996 .

Cu adsorption on the MgO(100) surface

A. Köster, K. Jug, G. Geudtner, 2000 .

Molecular graphs of $$\hbox {Mo}_{2n}\hbox {C}_n$$Mo2nCn (n = 1–10) clusters

P. Calaminici, G. Geudtner, Domingo Cruz-Olvera, 2016 .

Theoretical investigations on adsorption at ion crystal surfaces

T. Bredow, K. Jug, G. Geudtner, 1993 .

MSINDO parameterization for third‐row main group elements

Gerald Geudtner, Karl Jug, Thorsten Homann, 2000 .

Parallelization of the deMon2k code

Florian Janetzko, Patrizia Calaminici, Gerald Geudtner, 2006, J. Comput. Chem..

Boron‐doped diamond: Investigation of the stability of surface‐doping versus bulk‐doping using cyclic cluster model calculations

Florian Janetzko, Gerald Geudtner, Thomas Bredow, 2008, J. Comput. Chem..

Magnetizability tensors from auxiliary density functional theory.

A. Köster, G. Geudtner, B. Zuniga-Gutierrez, 2012, The Journal of chemical physics.

NMR shielding tensors from auxiliary density functional theory.

A. Köster, G. Geudtner, B. Zuniga-Gutierrez, 2011, The Journal of chemical physics.

Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange.

P. Calaminici, A. Köster, D. Mejía-Rodríguez, 2018, Journal of chemical theory and computation.

Binding energies and bond distances of ion crystal clusters

Gerald Geudtner, Karl Jug, K. Jug, 1993 .

Comparative studies on the adsorption of small molecules at NaCl and MgO surfaces

K. Jug, G. Geudtner, 1997 .

Quantum chemical study of water adsorption at the NaCl(100) surface

K. Jug, G. Geudtner, 1997 .

Influence of environment on water adsorption and dissociation at clean and stepped MgO(100) Surfaces

V. A. Tikhomirov, K. Jug, G. Geudtner, 1998 .

SINDO1 calculations of vibrational frequencies of adsorbed molecules

K. Jug, G. Geudtner, Bernd Ahlswede, 1995 .

Growth Pattern of (Bi2O3)n Clusters with n = 1–5: A First Principle Investigation

P. Calaminici, A. Köster, G. Geudtner, 2013 .

Static and dynamic polarizability of C540 fullerene

Patrizia Calaminici, Gerald Geudtner, Andreas M. Köster, 2012 .

Quantum chemical contributions on the reactivity of solids

K. Jug, G. Geudtner, 2003 .

First-Principle Calculations of Large Fullerenes.

Patrizia Calaminici, Gerald Geudtner, Andreas M Köster, 2009, Journal of chemical theory and computation.

Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

J. Cuny, A. Köster, G. Geudtner, 2021, Theoretical Chemistry Accounts.

Parallelization of deMon2k: an overview

G. Geudtner, 2021, Theoretical Chemistry Accounts.

Variational Density Fitting with a Krylov Subspace Method.

J. Morales, P. Calaminici, A. Köster, 2020, Journal of chemical theory and computation.

Molecular graphs of Lin, Nan and Cun (n = 6–9) clusters from the density and the molecular electrostatic potential

P. Calaminici, A. Köster, G. Geudtner, 2015 .

Robust and efficient density fitting.

Patrizia Calaminici, Gerald Geudtner, Andreas M Köster, 2009, The Journal of chemical physics.

First principle σ-π energy separation

P. Calaminici, Z. Gómez‐Sandoval, G. Geudtner, 2005 .

Separation of σ and π energies

P. Calaminici, A. Köster, Z. Gómez‐Sandoval, 2005 .

One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

P. Calaminici, O. Solorza-Feria, G. Geudtner, 2023, Molecules.

Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential

Patrizia Calaminici, Gerald Geudtner, Andreas M. Köster, 2007, J. Comput. Methods Sci. Eng..

Development of the cyclic cluster approach for ionic systems

Gerald Geudtner, Thomas Bredow, Karl Jug, 2001, J. Comput. Chem..

QM/MM with Auxiliary DFT

R. Flores-Moreno, J. Lambry, L. López-Sosa, 2023 .