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Hans-Christian Weissker

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Visualizing screening in noble-metal clusters: static vs. dynamic

Rajarshi Sinha-Roy , Pablo García-González , Xóchitl López-Lozano , Hans-Christian Weissker
Physical Chemistry Chemical Physics, 2023, 25 (3), pp.2075-2083. ⟨10.1039/D2CP04316E⟩
Article dans une revue hal-03935113v1

Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au 144 L 60 Cluster Compounds

Rajarshi Sinha-Roy , Xóchitl López-Lozano , Robert Whetten , Hans-Christian Weissker
Journal of Physical Chemistry Letters, 2021, 12 (38), pp.9262-9268. ⟨10.1021/acs.jpclett.1c02597⟩
Article dans une revue hal-04226800v1

Optical properties of $$\hbox {Ag}_{29}$$(BDT)$$_{12}$$(TPP)$$_4$$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics

Rajarshi Sinha-Roy , Xóchitl López-Lozano , Robert Whetten , Hans-Christian Weissker
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), pp.91. ⟨10.1007/s00214-021-02783-4⟩
Article dans une revue hal-04226794v1
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Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au$_{144}$L$_{60}$ Cluster Compounds

Rajarshi Sinha-Roy , Xóchitl López-Lozano , Robert Whetten , H.C. Weissker
Journal of Physical Chemistry Letters, 2021, 12 (38), pp.9262-9268. ⟨10.1021/acs.jpclett.1c02597⟩
Article dans une revue hal-03427440v1
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Robustness of the chiral-icosahedral golden shell I-Au 60 in multi-shell structures

S. Mullins , R. Whetten , H.-Ch. Weissker , X. López-Lozano
Journal of Chemical Physics, 2021, 155 (20), pp.204307. ⟨10.1063/5.0060172⟩
Article dans une revue hal-03462070v1
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Optical properties of Ag$_{29}$(BDT)$_{12}$(TPP)$_4$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics

Rajarshi Sinha-Roy , Xóchitl López-Lozano , Robert Whetten , H.C. Weissker
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), ⟨10.1007/s00214-021-02783-4⟩
Article dans une revue hal-03427436v1
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How metallic are noble-metal clusters? Static screening and polarizability in quantum-sized silver and gold nanoparticles

Rajarshi Sinha-Roy , Pablo García-González , Hans-Christian Weissker
Nanoscale, 2020, 12 (7), pp.4452-4458. ⟨10.1039/C9NR08608K⟩
Article dans une revue hal-02495773v1

How metallic are noble-metal clusters? Static screening and polarizability in quantum-sized silver and gold nanoparticles

Rajarshi Sinha-Roy , Pablo García-González , Hans-Christian Weissker
Nanoscale, 2020, 12 (7), pp.4452-4458. ⟨10.1039/C9NR08608K⟩
Article dans une revue hal-04226786v1
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Plasmonic quantum size effects in silver nanoparticles are dominated by interfaces and local environments

Alfredo Campos , Nicolas Troc , Emmanuel Cottancin , Michel Pellarin , Hans-Christian Weissker
Nature Physics, 2019, 15, pp.275-280. ⟨10.1038/s41567-018-0345-z⟩
Article dans une revue hal-02003839v1
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Chiral-Icosahedral ( I ) Symmetry in Ubiquitous Metallic Cluster Compounds (145A,60X): Structure and Bonding Principles

Robert Whetten , Hans-Christian Weissker , J. Jesús Pelayo , Sean M. Mullins , Xóchitl López-Lozano
Accounts of Chemical Research, 2019, 52 (1), pp.34-43. ⟨10.1021/acs.accounts.8b00481⟩
Article dans une revue hal-02002294v1

Tetrahedral ( T ) Closed-Shell Cluster of 29 Silver Atoms & 12 Lipoate Ligands, [Ag 29 (R-α-LA) 12 ] (3−) : Antibacterial and Antifungal Activity

Priscilla Lopez , Humberto Lara , Sean M. Mullins , David M. Black , Heidi M. Ramsower
ACS Applied Nano Materials, 2018, 1 (4), pp.1595-1602
Article dans une revue hal-02002284v1
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Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations

Rajarshi Sinha-Roy , Pablo García-González , Xóchitl López Lozano , Robert Whetten , Hans-Christian Weissker
Journal of Chemical Theory and Computation, 2018, 14 (12), pp.6417-6426
Article dans une revue hal-02002239v1
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Chiral symmetry breaking yields the I-Au60 perfect golden shell of singular rigidity

S.-M. Mullins , H.-Ch. Weissker , R. Sinha-Roy , J. Pelayo , I. Garzón
Nature Communications, 2018, 9 (1), ⟨10.1038/s41467-018-05215-3⟩
Article dans une revue hal-01958555v1

Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations

Rajarshi Sinha-Roy , Pablo García-González , Xóchitl López Lozano , Robert Whetten , Hans-Christian Weissker
Journal of Chemical Theory and Computation, 2018, 14 (12), pp.6417-6426. ⟨10.1021/acs.jctc.8b00750⟩
Article dans une revue hal-04226775v1

Chiral symmetry breaking yields the I-Au60 perfect golden shell of singular rigidity

S.-M. Mullins , H.-Ch. Weissker , R. Sinha-Roy , J. Pelayo , I. Garzón
Nature Communications, 2018, 9 (1), pp.3352. ⟨10.1038/s41467-018-05215-3⟩
Article dans une revue hal-04226770v1
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Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au 146 ( p -MBA) 57

Xóchitl López-Lozano , G. Plascencia-Villa , G. Calero , R. Whetten , Hans-Christian Weissker
Nanoscale, 2017, 9 (47), pp.18629 - 18634. ⟨10.1039/c7nr04764a⟩
Article dans une revue hal-01720302v1
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Classical and ab Initio Plasmonics Meet at Sub-nanometric Noble Metal Rods

Rajarshi Sinha-Roy , Pablo García-González , Hans-Christian Weissker , Franck Rabilloud , Antonio Fernández-Domínguez
ACS photonics, 2017, 4 (6), pp.1484 - 1493. ⟨10.1021/acsphotonics.7b00254⟩
Article dans une revue hal-01784859v1
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MicroED Structure of Au 146 (p-MBA) 57 at Subatomic Resolution Reveals a Twinned FCC Cluster

Sandra Vergara , Dylan Lukes , Michael Martynowycz , Ulises Santiago , Germán Plascencia-Villa
Journal of Physical Chemistry Letters, 2017, 8 (22), pp.5523 - 5530. ⟨10.1021/acs.jpclett.7b02621⟩
Article dans une revue hal-01720306v1
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In Search of the Quantum-Electronic Origin of Color Change: Elucidation of the Subtle Effects of Alloying with Copper on ≈1.8 nm Gold Nanoclusters

Rajarshi Sinha-Roy , Xóchitl López-Lozano , R. Whetten , Pablo García-González , H.-Ch. Weissker
Journal of Physical Chemistry C, 2017, 121 (10), pp.5753 - 5760. ⟨10.1021/acs.jpcc.7b00581⟩
Article dans une revue hal-01720730v1

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

H.C. Weissker , O. Lopez Acevedo , R.L. Whetten , X. Lopez Lozano
Journal of Physical Chemistry C, 2015, 119 (20), pp.11250-11259
Article dans une revue hal-01171377v1

Surface plasmons in quantum-sized noble-metal clusters: TDDFT quantum calculations and the classical picture of charge oscillations

H.-C. Weissker , X. Lopez-Lozano
Physical Chemistry Chemical Physics, 2015, 17 (42), pp.28379-28386
Article dans une revue hal-01222107v1

Temperature dependence of the radiative lifetimes in Ge and Si nanocrystals

N.C. Forero-Martinez , H.L. Le Thi , L. Ning , H. Vach , H.-C. Weissker
Nanoscale, 2015, 7, pp.4942
Article dans une revue hal-01130369v1

Optical response of quantum-sized Ag and Au clusters --- cage vs. compact structures and the remarkable insensitivity to compression

H-C. Weissker , R.L. Whetten , X. Lopez-Lozano
Physical Chemistry Chemical Physics, 2014, 16, pp.12495
Article dans une revue hal-01021096v1

Information on quantum states pervades the visible spectrum of the ubiquitous Au144(SR)60 gold nanocluster

H.Ch. Weissker , H. Barron Escobar , V.D. Thanthirige , K. Kwark , D. Lee
Nature Communications, 2014, 5, pp.3785
Article dans une revue hal-00992927v1
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Aspect-ratio- and size-dependent emergence of the surface-plasmon resonance in gold nanorods - an ab initio TDDFT study

X. Lopez-Lozano , H. Barron , C. Mottet , H.-C. Weissker
Physical Chemistry Chemical Physics, 2014, 16 (5), pp.1820-1823. ⟨10.1039/c3cp53702a⟩
Article dans une revue hal-00975047v1

Effect of Alloying on the Optical Properties of Ag-Au Nanoparticles

X.L. Lozano , C. Mottet , H.C. Weissker
Journal of Physical Chemistry C, 2013, 117 (6), pp.3062-3068
Article dans une revue hal-00843729v1

Ab Initio Electronic Gaps of Ge Nanodots: The Role of Self-Energy Effects

M. Marsili , Silvana Botti , M. Palummo , E. Degoli , O. Pulci
Journal of Physical Chemistry C, 2013, 117 (27), pp.14229−1423. ⟨10.1021/jp3121269⟩
Article dans une revue hal-00975046v1

Trends and Properties of 13-Atom Ag-Au Nanoalloys I: Structure and Electronic Properties

H. Barron , L. Fernandez-Seivane , H.C. Weissker , X. Lopez-Lozano
Journal of Physical Chemistry C, 2013, 117 (41), pp.21450-21459
Article dans une revue hal-00919571v1

Structure and properties of nanoscale materials: theory and atomistic computer simulation

C. Bichara , P. Marsal , C. Mottet , R. Pellenq , F. Ribeiro
International Journal of Nanotechnology, 2012, 9 (3-7), pp.576-604. ⟨10.1504/IJNT.2012.045335⟩
Article dans une revue hal-00697530v1
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Dynamical response function in sodium and aluminum from time-dependent density-functional theory

Marco Cazzaniga , H.-C. Weissker , Simo Huotari , Tuomas Pylkkänen , Paolo Salvestrini
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84, pp.075109. ⟨10.1103/PhysRevB.84.075109⟩
Article dans une revue hal-00696002v1
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Dynamical response function in sodium studied by inelastic x-ray scattering spectroscopy

S. Huotani , M. Cazzaniga , H.-C. Weissker , T. Pykkanen , H. Muller
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84, pp.075108. ⟨10.1103/PhysRevB.84.075108⟩
Article dans une revue hal-00696001v1

Optical properties of pure and core-shell noble-metal nanoclusters from TDDFT: The influence of the atomic structure

H.C. Weissker , C. Mottet
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84, pp.165443
Article dans une revue hal-00695999v1

Luminescence and absorption in germanium and silicon nanocrystals: The influence of compression, surface reconstruction, optical excitation, and spin-orbit splitting

H.C. Weissker , N. Ning , F. Bechstedt , H. Vach
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 83 (12), pp.125413
Article dans une revue hal-00603252v1

Dynamic structure factor and dielectric function of silicon for finite momentum transfer: Inelastic x-ray scattering experiments and ab initio calculations

Hans-Christian Weissker , Fabien Bruneval , Francesco Sottile , Valerio Olevano , Lucia Reining
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81 (8), pp.085104. ⟨10.1103/PhysRevB.81.085104⟩
Article dans une revue hal-00960172v1

Interpolation between spectra satisfying sum rules

Hans-Christian Weissker , Ralf Hambach , Valerio Olevano , Lucia Reining
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79 (9), pp.094102. ⟨10.1103/PhysRevB.79.094102⟩
Article dans une revue hal-00960180v1

Alloying effects on the optical properties of Ge1−xSix nanocrystals from time-dependent density functional theory and comparison with effective-medium theory

Silvana Botti , Hans-Christian Weissker , Miguel A. L. Marques
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79, pp.155440. ⟨10.1103/PhysRevB.79.155440⟩
Article dans une revue hal-00438318v1

Optical properties of Si and Ge nanocrystals: Parameter-free calculations

L. E. Ramos , H.-Ch. Weissker , J. Furthmüller , F. Bechstedt
physica status solidi (b), 2005, 242, pp.3053-3063
Article dans une revue hal-00097114v1

Classical versus ab initio structural relaxation: electronic excitations and optical properties of Ge nanocrystals embedded in an SiC matrix

G. Cappellini , H-Ch Weissker , D. de Salvador , J. Furthmüller , F. Bechstedt
Journal of Physics: Condensed Matter, 2005, 17, pp.643
Article dans une revue hal-00020648v1

Long range contribution to the exchange-correlation kernel of time-dependent density functional theory

Silvana Botti , F. Sottile , N. Vast , Valério Olevano , L. Reining
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2004, 69, pp.155112. ⟨10.1103/PhysRevB.69.155112⟩
Article dans une revue hal-00438371v1

From small clusters to larger nanoparticles: Quantum calculations in TDDFT

Hans-Christian Weissker
2016 IEEE NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE (NMDC), Oct 2016, Toulouse, France. ⟨10.1109/NMDC.2016.7777114⟩
Communication dans un congrès hal-01454997v1
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Optical Properties of Noble Metal Clusters from the Ab Initio Perspective

H.-Ch. Weissker
Klaus Wandelt. Encyclopedia of Interfacial Chemistry, Elsevier, pp.546-558, 2018, 9780128097397
Chapitre d'ouvrage hal-02002264v1