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Preface to the special collection in honor of Fernand Spiegelman

Theoretical chemistry accounts, 2021-10, Vol.140 (10), Article 133

2021

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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters

Theoretical chemistry accounts, 2021-08, Vol.140 (8), Article 116

2021

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Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles

Theoretical chemistry accounts, 2021-04, Vol.140 (4), Article 44

2021

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A new active learning approach for global optimization of atomic clusters

Theoretical chemistry accounts, 2021-06, Vol.140 (6), Article 62

2021

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Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide

Theoretical chemistry accounts, 2016-07, Vol.135 (7), Article 168

2016

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Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation

Theoretical chemistry accounts, 2007-09, Vol.118 (3), p.693-707

2007

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Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

Theoretical chemistry accounts, 2008-07, Vol.120 (4-6), p.479-489

2008

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From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment"

Theoretical chemistry accounts, 2000-02, Vol.103 (3-4), p.311-312

Salahub, Dennis R.

2000

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Preface to the special collection in honor of Fernand Spiegelman

Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters

Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles

A new active learning approach for global optimization of atomic clusters

Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide

Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "Chemical bonding of a molecular transition-metal ion in a crystalline environment"

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