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Papers authored by Frank Neese

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2017 Masaaki Saitow, Ute Becker, Christoph Riplinger, Edward F. Valeev

, Frank Neese

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

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David Schweinfurth, J. Krzystek, Mihail Atanasov, Johannes Klein, Stephan Hohloch, Joshua Telser

, Serhiy Demeshko, Franc Meyer

, Frank Neese

, Biprajit Sarkar

Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes

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Marie Bergner, Lisa Roy, Sebastian Dechert, Frank Neese

, Shengfa Ye, Franc Meyer

Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster

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Frank Neese

Quantum Chemistry and EPR Parameters

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Elizaveta A. Suturina

, Joscha Nehrkorn, Joseph M. Zadrozny, Junjie Liu, Mihail Atanasov, Thomas Weyhermüller

, Dimitrios Maganas, Stephen Hill, Alexander Schnegg, Eckhard Bill, Jeffrey R. Long, Frank Neese

Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2–Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations

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Achintya Kumar Dutta, Marcel Nooijen, Frank Neese

, Róbert Izsák

Automatic active space selection for the similarity transformed equations of motion coupled cluster method

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Georgi L. Stoychev

, Alexander A. Auer, Frank Neese

Automatic Generation of Auxiliary Basis Sets

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Ragnar Bjornsson

, Frank Neese

, Serena DeBeer

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

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Yury Minenkov, Christoph Riplinger, Giovanni Bistoni, Christoph Riiplinger, Alexander A. Auer, Frank Neese

, Luigi Cavallo

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

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Adam Kubas

, Johannes Noak, Annette Trunschke

, Robert Schlögl, Frank Neese

, Dimitrios Maganas

A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVOx

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Satadal Paul, Frank Neese

, Dimitrios A. Pantazis

Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry

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2016 Libor Veis, Andrej Antalík, Jiří Brabec, Frank Neese

, Örs Legeza, Jiří Pittner

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

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Giovanni Bistoni

, Alexander A. Auer, Frank Neese

Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study

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Shengfa Ye, Claudia Kupper, Steffen Meyer, Erik Andris, Rafael Navrátil, Oliver Krahe, Bhaskar Mondal, Mihail Atanasov, Eckhard Bill, Jana Roithová, Franc Meyer, Frank Neese

Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex

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Chun-Chieh Wang, Hao-Ching Chang, Yei-Chen Lai, Huayi Fang, Chieh-Chin Li, Hung-Kai Hsu, Zong-Yan Li, Tien-Sung Lin, Ting-Shen Kuo, Frank Neese

, Shengfa Ye, Yun-Wei Chiang, Ming-Li Tsai, Wen-Feng Liaw, Way-Zen Lee

A Structurally Characterized Nonheme Cobalt–Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction

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Wolfram Ratzke, Lisa Schmitt, Hideto Matsuoka, Christoph Bannwarth

, Marius Retegan

, Sebastian Bange, Philippe Klemm, Frank Neese

, Stefan Grimme, Olav Schiemann, John M. Lupton, Sigurd Höger

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

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Adam Kubas

, Daniel Berger, Harald Oberhofer, Dimitrios Maganas, Karsten Reuter, Frank Neese

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

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Libor Veis, Andrej Antalík, Jiří Brabec, Frank Neese

, Örs Legeza, Jiří Pittner

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

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Dipayan Datta

, Simone Kossmann, Frank Neese

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

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Wolfgang B. Schneider, Giovanni Bistoni, Manuel Sparta, Masaaki Saitow, Christoph Riplinger, Alexander A. Auer, Frank Neese

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

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Papers authored by Frank Neese