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Hartree-Fock exchange fitting basis sets for H to Rn

Journal of computational chemistry, 2008-01, Vol.29 (2), p.167-175

Weigend, Florian

2008

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Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: a systematic and unbiased approach to structures of mixed-metallic clusters

The Journal of chemical physics, 2014-10, Vol.141 (13), p.134103-134103

Weigend, Florian

2014

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy

Physical chemistry chemical physics : PCCP, 2005-09, Vol.7 (18), p.3297-3305

2005

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Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174102-174102-10

2010

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Electronic structure and bonding in endohedral Zintl clusters

Chemical Society reviews, 2022-01, Vol.51 (2), p.628-649

2022

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An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

The Journal of chemical physics, 2013-05, Vol.138 (18), p.184105-184105

2013

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Turbomole

Wiley interdisciplinary reviews. Computational molecular science, 2014-03, Vol.4 (2), p.91-100

2014

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NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.1028-1043

2019

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Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration

The Journal of chemical physics, 2023-11, Vol.159 (19)

2023

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Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104110-104110

2018

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Understanding of multimetallic cluster growth

Nature communications, 2016-01, Vol.7 (1), p.10480-10480, Article 10480

2016

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Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals

Journal of computational chemistry, 2012-03, Vol.33 (7), p.810-816

2012

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Slow Magnetic Relaxation in Trigonal-Planar Mononuclear Fe(II) and Co(II) Bis(trimethylsilyl)amido ComplexesA Comparative Study

Inorganic chemistry, 2014-02, Vol.53 (4), p.1962-1974

2014

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Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164106-164106-8

2009

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Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

The Journal of chemical physics, 2003-12, Vol.119 (24), p.12753-12762

2003

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Superatomic Orbitals under Spin–Orbit Coupling

The journal of physical chemistry letters, 2014-10, Vol.5 (19), p.3286-3289

2014

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Enhancement of and interference among higher order multipole transitions in molecules near a plasmonic nanoantenna

Nature communications, 2019-12, Vol.10 (1), p.5775-8, Article 5775

2019

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Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

The Journal of chemical physics, 2002-02, Vol.116 (8), p.3175-3183

2002

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CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

The Journal of chemical physics, 2000-10, Vol.113 (13), p.5154-5161

2000

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Author Correction: Enhancement of and interference among higher order multipole transitions in molecules near a plasmonic nanoantenna

Nature communications, 2022-03, Vol.13 (1), p.1683-1683, Article 1683

2022

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{[CuSn5Sb3]2−}2: A Dimer of Inhomogeneous Superatoms

Angewandte Chemie International Edition, 2016-09, Vol.55 (39), p.11775-11780

International ed. in English, 2016

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Segmented Contracted Error-Consistent Basis Sets of Double- and Triple‑ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3696-3705

2017

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Accurate Coulomb-fitting basis sets for H to Rn

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (9), p.1057-1065

WEIGEND, Florian

2006

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{μ-PbSe}: A Heavy CO Homologue as an Unexpected Ligand

Angewandte Chemie International Edition, 2015-09, Vol.54 (38), p.11283-11288

International ed. in English, 2015

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Simple but effective: thermally stable Cu-ESiMe3via NHC ligation

Chemical communications (Cambridge, England), 2015-05, Vol.51 (39), p.8361-8364

2015

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Hartree-Fock exchange fitting basis sets for H to Rn

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: a systematic and unbiased approach to structures of mixed-metallic clusters

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy

Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials

Electronic structure and bonding in endohedral Zintl clusters

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

Turbomole

NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory

Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration

Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

Understanding of multimetallic cluster growth

Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals

Slow Magnetic Relaxation in Trigonal-Planar Mononuclear Fe(II) and Co(II) Bis(trimethylsilyl)amido ComplexesA Comparative Study

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

Superatomic Orbitals under Spin–Orbit Coupling

Enhancement of and interference among higher order multipole transitions in molecules near a plasmonic nanoantenna

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

Author Correction: Enhancement of and interference among higher order multipole transitions in molecules near a plasmonic nanoantenna

{[CuSn5Sb3]2−}2: A Dimer of Inhomogeneous Superatoms

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple‑ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

Accurate Coulomb-fitting basis sets for H to Rn

{μ-PbSe}: A Heavy CO Homologue as an Unexpected Ligand

Simple but effective: thermally stable Cu-ESiMe3via NHC ligation

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