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QM/MM methods in studies of coinage metals: copper, silver, and gold interacting with biological and organic molecules

Advances in physics: X, 2023-12, Vol.8 (1)

2023

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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6010-6022

2017

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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Journal of physics. Condensed matter, 2010-06, Vol.22 (25), p.253202-253202

2010

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Optical Spectra of the Special Au144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry

Journal of physical chemistry. C, 2015-05

2015

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Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker density functional for atoms

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31463-31471

2015

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Optical Spectra of the Special Au 144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry

Journal of physical chemistry. C, 2015-05, Vol.119 (20), p.11250-11259

2015

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First-Principles Study of Excited State Evolution in a Protected Gold Complex

Journal of physical chemistry. C, 2013-06, Vol.117 (22), p.11837-11842

2013

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Derivatives of the thiolate-protected gold cluster Au25(SR)18-1

The European physical journal. D, Atomic, molecular, and optical physics, 2011-07, Vol.63 (2), p.311-314

2011

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Structure and Bonding in the Ubiquitous Icosahedral Metallic Gold Cluster Au144(SR)60

Journal of physical chemistry. C, 2009-04, Vol.113 (13), p.5035-5038

2009

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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of chemical physics, 2021-03, Vol.154 (11), p.114102-114102

2021

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Conductance through atomic point contacts between fcc(100) electrodes of gold

The European physical journal. B, Condensed matter physics, 2008-12, Vol.66 (4), p.497-501

2008

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Thiolate-Protected Au 25 Superatoms as Building Blocks: Dimers and Crystals

Journal of physical chemistry. C, 2010-09, Vol.114 (38), p.15986-15994

2010

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Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters

Journal of physical chemistry. C, 2010-08, Vol.114 (32), p.13571-13576

2010

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The Al50Cp(12) Cluster - A 138-Electron Closed Shell (L=6) Superatom

European journal of inorganic chemistry, 2011-06 (17), p.2649

2011

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Characterization of Iron−Carbonyl-Protected Gold Clusters

Journal of the American Chemical Society, 2009-09, Vol.131 (35), p.12573-12575

2009

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Quantum walks on Cayley graphs

Journal of physics. A, Mathematical and general, 2006-01, Vol.39 (3), p.585-599

2006

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Structural morphology of carbon nanofibers grown on different substrates

Carbon (New York), 2016-03, Vol.98, p.343-351

2016

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Density and localized states' impact on amorphous carbon electron transport mechanisms

Journal of applied physics, 2016-12, Vol.120 (21)

2016

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Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker density functional for atomsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01211b

2015-11

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Optimizing a parametrized Thomas-Fermi-Dirac-Weizsaecker density functional for atoms

Physical chemistry chemical physics : PCCP, 2015-11, Vol.17 (47), p.31463-31471

2015

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Derivatives of the thiolate-protected gold cluster Au sub(25)(SR) sub(18) super(-1)

The European physical journal. D, Atomic, molecular, and optical physics, 2011-07, Vol.63 (2), p.311-314

2011

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Derivatives of the thiolate-protected gold cluster Au25(SR)―118

The European physical journal. D, Atomic, molecular and optical physics (Print), 2011, Vol.63 (2), p.311-314

2011

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Electronic structure of gold, aluminum, and gallium superatom complexes

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (3), Article 035434

2011

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Probing the Atomic-Scale Structure of Monolayer-Protected Au38 Clusters

Microscopy and microanalysis, 2010-07, Vol.16 (S2), p.1652-1653

2010

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Probing the Atomic-Scale Structure of Monolayer-Protected Au 38 Clusters

Microscopy and microanalysis, 2010-07, Vol.16 (S2), p.1652-1653

2010

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QM/MM methods in studies of coinage metals: copper, silver, and gold interacting with biological and organic molecules

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Optical Spectra of the Special Au144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry

Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker density functional for atoms

Optical Spectra of the Special Au 144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry

First-Principles Study of Excited State Evolution in a Protected Gold Complex

Derivatives of the thiolate-protected gold cluster Au25(SR)18-1

Structure and Bonding in the Ubiquitous Icosahedral Metallic Gold Cluster Au144(SR)60

Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

Conductance through atomic point contacts between fcc(100) electrodes of gold

Thiolate-Protected Au 25 Superatoms as Building Blocks: Dimers and Crystals

Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters

The Al50Cp(12) Cluster - A 138-Electron Closed Shell (L=6) Superatom

Characterization of Iron−Carbonyl-Protected Gold Clusters

Quantum walks on Cayley graphs

Structural morphology of carbon nanofibers grown on different substrates

Density and localized states' impact on amorphous carbon electron transport mechanisms

Optimizing a parametrized Thomas-Fermi-Dirac-Weizsäcker density functional for atomsElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01211b

Optimizing a parametrized Thomas-Fermi-Dirac-Weizsaecker density functional for atoms

Derivatives of the thiolate-protected gold cluster Au sub(25)(SR) sub(18) super(-1)

Derivatives of the thiolate-protected gold cluster Au25(SR)―118

Electronic structure of gold, aluminum, and gallium superatom complexes

Probing the Atomic-Scale Structure of Monolayer-Protected Au38 Clusters

Probing the Atomic-Scale Structure of Monolayer-Protected Au 38 Clusters

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