Frank Neese - Dissemin

Papers authored by Frank Neese

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2011 Frank Neese

Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods

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Róbert Izsák, Frank Neese

An overlap fitted chain of spheres exchange method

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Christian Kollmar, Frank Neese

An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional

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Ji-Hu Su, A. William Rutherford, Nicholas Cox, William Ames, Dimitrios A. Pantazis

, Leonid Rapatskiy, Thomas Lohmiller, Leonid V. Kulik, Pierre Dorlet, A. William Rutherford, Frank Neese

, Alain Boussac, Wolfgang Lubitz, Johannes Messinger

The electronic structures of the S2 states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol

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Frank Neese

, Dimitrios A. Pantazis

What is not required to make a single molecule magnet

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Marcello Gennari, Maylis Orio, Jacques Pécaut, Eberhard Bothe, Franck Neese

, Marie-Noëlle Collomb

, Carole Duboc

Influence of mixed thiolate/thioether versus dithiolate coordination on the accessibility of the uncommon +I and +III oxidation states for the nickel ion: an experimental and computational study

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Taras Petrenko, Simone Kossmann, Frank Neese

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

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Mihail Atanasov, Dmitry Ganyushin, Kantharuban Sivalingam, Frank Neese

A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions

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Daniella Goldfarb, Marina Radoul, Dmytro Bykov, Mahesh Sundararajan, Frank Neese

, Serena Rinaldo, Francesca Cutruzzola, Cutruzzola' F.

High field pulse EPR and DFT calculations of nitrosyl d-(1) heme complex of cd(1) nitrite reductase: From resolved ligand nuclear frequencies to structure and function

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P. Chandrasekaran, S. Chantal E. Stieber, S. Chantal E. Stieber, Terrence J. Collins, Lawrence Que, Frank Neese

, Serena DeBeer

Prediction of High-Valent Iron K-edge Absorption Spectra by Time-Dependent Density Functional Theory

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2010 Peter Hegele, Bindu Santhamma, Gregor Schnakenburg, Roland Fröhlich, Olga Kataeva, Martin Nieger, Konstantinos Kotsis, Frank Neese

, Karl Heinz Dötz

Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration

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Dimitrios G. Liakos, Andreas Hansen, Frank Neese

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

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Dmytro Bykov, Frank Neese

Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study

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Christian Kollmar, Frank Neese

The coupled electron pair approximation: variational formulation and spin adaptation

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Simone Kossmann, Frank Neese

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Julia S. Woertink, Li Tian, Debabrata Maiti, Heather R. Lucas, Richard A. Himes, Kenneth D. Karlin, Frank Neese

, Christian Würtele, Max C. Holthausen, Eckhard Bill, Jörg Sundermeyer, Siegfried Schindler, Edward I. Solomon

Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors that Determine the Ground State

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Anakuthil Anoop, Walter Thiel

, Frank Neese

A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation

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Carole Duboc

, Dmitry Ganyushin, Kantharuban Sivalingam, Marie-Noëlle Collomb

, Frank Neese

Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

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Aysel Özbolat-Schön, Maren Bode, Gregor Schnakenburg, Anakuthil Anoop, Maurice van Gastel, Frank Neese

, Rainer Streubel

Insights into the Chemistry of Transient P-Chlorophosphanyl Complexes

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Caiyun Geng, Shengfa Ye, Frank Neese

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

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Papers authored by Frank Neese