Frank Neese
Atomic and Molecular Physics, and Optics · 2000–2022
A researcher in the Science corpus: 27 papers; trusts 21 researchers and is trusted by 58 researchers here, as inferred from the citation graph.
Subfields
- Atomic and Molecular Physics, and Optics — 119 citations into it; #134 of 7,135 by trust here, #458 by citations
- Physical and Theoretical Chemistry — 49 citations into it
- Materials Chemistry — 42 citations into it; #10,012 of 11,513 by trust here, #8,524 by citations
- Spectroscopy — 40 citations into it; #51 of 1,674 by trust here, #195 by citations
- Electrical and Electronic Engineering — 18 citations into it; #7,101 of 16,539 by trust here, #7,062 by citations
- Electronic, Optical and Magnetic Materials — 15 citations into it; #283 of 2,886 by trust here, #1,494 by citations
- Inorganic Chemistry — 15 citations into it; #359 of 820 by trust here, #499 by citations
- Computational Chemistry & Drug Discovery — 12 citations into it; #41 of 425 by trust here, #199 by citations
Whom Frank Neese trusts overall
Their strongest outbound trust, strongest first, inferred from their citations.
- Axel D. Becke
- Oleg A. Vydrov
- Stefan Grimme
- Florian Weigend
- Dimitrios A. Pantazis
- F. Wennmohs
- Andreas Hansen
- Christoph Riplinger
- Róbert Izsák
- Benedetta Mennucci
Who trusts Frank Neese overall
- M. Orio
- Justin S. Smith
- Dimitrios A. Pantazis
- A. Zabala‐Lekuona
- Christian Devereux
- Christoph Riplinger
- Michael Gastegger
- Niklas W. A. Gebauer
- Qianli Ma
- Stefan Grimme
Papers from Frank Neese's perspective
Ordered by how strongly the researchers Frank Neese trusts endorse each paper. Same corpus, a different order for every researcher.
- Self-Consistent Equations Including Exchange and Correlation Effects
- Inhomogeneous Electron Gas
- Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction (Journal of Computational Chemistry)
- Generalized Gradient Approximation Made Simple.
- QM/MM Methods for Biological Systems
- Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
- Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems
- Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory
- Structure and dynamics of biomolecules studied by Mössbauer spectroscopy
- Recent Advances in Density Functional Methods Part III
Their papers
- First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets (2015) — 283 citations
- Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. (2016) — 908 citations
- An efficient and near linear scaling pair natural orbital based local coupled cluster method. (2013) — 1,532 citations
- All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. (2008) — 1,161 citations
- The SHARK integral generation and digestion system (2022) — 381 citations
- Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. (2021) — 336 citations
- The ORCA quantum chemistry program package. (2020) — 3,701 citations
- Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme (2019) — 325 citations
- Software update: the ORCA program system, version 4.0 (2018) — 4,581 citations
- Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. (2018) — 602 citations
- Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. (2015) — 308 citations
- Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations (2015) — 124 citations
- Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor (2014) — 133 citations
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals. (2013) — 1,462 citations
- The ORCA program system (2012) — 11,914 citations
- All-electron scalar relativistic basis sets for the 6p elements (2012) — 141 citations
- An overlap fitted chain of spheres exchange method. (2011) — 730 citations
- All-Electron Scalar Relativistic Basis Sets for the Actinides (2011) — 333 citations
- Comparison of two efficient approximate Hartee–Fock approaches (2009) — 332 citations
- Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange (2009) — 2,491 citations