Lista de obras - Peter E Blöchl - Dominio Público Uruguay

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

artículo científico publicado en 2020

Ab initio molecular dynamics with a continuum solvation model

article

Ab initio molecular-dynamics study of diffusion and defects in solid Li3N

artículo científico publicado en 1996

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

artículo científico publicado en 2005

Adiabaticity in first-principles molecular dynamics

artículo científico publicado en 1992

Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and MoS2

scientific article published on 01 May 1993

Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory

artículo científico publicado en 2007

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

artículo científico publicado en 2001

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction We gratefully acknowledge the helpful discussions with Michiel Gribnau (Unilever-Vlaardingen) and we thank the Netherlands Organization for Scientif

scientific article published on 01 August 2001

Das et al. reply

artículo científico publicado en 1990

Density functional study of half-metallicity and spin polarization in Fe1-x T x S2 with T = Mn,Ni

scientific article published on 13 June 2018

Dynamical dimer method for the determination of transition states with ab initio molecular dynamics

artículo científico publicado en 2008

Electronic structure and Schottky-barrier heights of (111) NiSi2/Si A- and B-type interfaces

scientific article published on 01 September 1989

First-principles calculations of diffusion coefficients: Hydrogen in silicon

artículo científico publicado en 1990

First-principles calculations of hyperfine parameters

artículo científico publicado en 1993

First-principles calculations of self-diffusion constants in silicon.

artículo científico publicado en 1993

First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion

artículo científico publicado en 1996

Generalized separable potentials for electronic-structure calculations

artículo científico publicado en 1990

Improved tetrahedron method for Brillouin-zone integrations

artículo científico publicado en 1994

In Situ Electrochemical Electron Microscopy Study of Oxygen Evolution Activity of Doped Manganite Perovskites

article published in 2012

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

artículo científico publicado en 2005

Molecular Reaction Modeling from Ab-Initio Molecular Dynamics

article

Native defects and self-compensation in ZnSe

artículo científico publicado en 1992

Nitrogen Binding to the FeMo-Cofactor of Nitrogenase

artículo científico publicado en 2003

Phase boundary of superconducting networks: A new approximation scheme

artículo científico publicado en 1990

Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels

artículo científico publicado en 2020

Projector augmented-wave method

artículo científico publicado en 1994

Reduced density-matrix functionals from many-particle theory

Structural and electronic properties of the interface between the high-k Oxide LaAlO3 and Si(001).

artículo científico publicado en 2005

The interface between silicon and a high-k oxide

artículo científico publicado en 2004

Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

artículo científico publicado en 2000

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

scientific article published on 01 September 2005

Lista de obras de Peter E Blöchl

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

Ab initio molecular dynamics with a continuum solvation model

Ab initio molecular-dynamics study of diffusion and defects in solid Li3N

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

Adiabaticity in first-principles molecular dynamics

Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and MoS2

Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction We gratefully acknowledge the helpful discussions with Michiel Gribnau (Unilever-Vlaardingen) and we thank the Netherlands Organization for Scientif

Das et al. reply

Density functional study of half-metallicity and spin polarization in Fe1-x T x S2 with T = Mn,Ni

Dynamical dimer method for the determination of transition states with ab initio molecular dynamics

Electronic structure and Schottky-barrier heights of (111) NiSi2/Si A- and B-type interfaces

First-principles calculations of diffusion coefficients: Hydrogen in silicon

First-principles calculations of hyperfine parameters

First-principles calculations of self-diffusion constants in silicon.

First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion

Generalized separable potentials for electronic-structure calculations

Improved tetrahedron method for Brillouin-zone integrations

In Situ Electrochemical Electron Microscopy Study of Oxygen Evolution Activity of Doped Manganite Perovskites

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

Molecular Reaction Modeling from Ab-Initio Molecular Dynamics

Native defects and self-compensation in ZnSe

Nitrogen Binding to the FeMo-Cofactor of Nitrogenase

Phase boundary of superconducting networks: A new approximation scheme

Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels

Projector augmented-wave method

Reduced density-matrix functionals from many-particle theory

Structural and electronic properties of the interface between the high-k Oxide LaAlO3 and Si(001).

The interface between silicon and a high-k oxide

Toward an Alkene Hydroamination Catalyst: Static and Dynamic ab Initio DFT Studies

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations