Hans-christian Weissker


Théorie et Simulation Numérique




+33(0)6 62 90 38 50


+33(0)4 91 41 89 16









Calculs ab initio ; nanostructures ; propriétés optiques ; agrégats métalliques ; DFT & TDDFT


  • Théorie des propriétés optiques de nanostructures
  • Nanocristaux de semiconducteur libres et en matrice cristalline
  • Calculs ab initio des propriétés optiques, électroniques, etc.
  • Density-Functional Theory and Time-Dependent Density-Functional Theory


  • Proptiétés optiques de nanoparticules des métaux nobles
  • Nanoalliages bimétalliques


  • Chargé de recherche (CR1) au CNRS depuis 10/2010
  • 10/2008 – 05/2010 Post-doc au Laboratoire de physique des interfaces et couches minces (LPICM) à l'Ecole Polytechnique, Palaiseau
  • 11/2004 – 09/2008 Post-doc au Laboratoire des solides irradiés (LSI) à l'Ecole Polytechnique, Palaiseau
  • 10/2004 Doctorat à l’Université Iéna, Allemagne



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 12:9262-9268 (2021)10.1021/acs.jpclett.1c02597

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 140 (2021)10.1007/s00214-021-02783-4


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 12:4452-4458 (2020)10.1039/C9NR08608K


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, Jean Lermé, Mathieu Kociak, Matthias Hillenkamp

Nature Physics 15:275-280 (2019)10.1038/s41567-018-0345-z

Chiral-Icosahedral ( I ) Symmetry in Ubiquitous Metallic Cluster Compounds (145A,60X): Structure and Bonding Principles

Robert Whetten, Hans-Christian Weissker, J. Jesús Pelayo, Sean Mullins, Xóchitl López-Lozano, Ignacio Garzón

Accounts of Chemical Research 52:34-43 (2019)


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, Marcos Alvarez, Tayler Williams, Xochitl Lopez, Hans-Christian Weissker, A. Patricio García, Ignacio Garzón, Borries Demeler, José Luis Lopez, Miguel José Yacamán, Robert Whetten

ACS Applied Nano Materials 1:1595-1602 (2018)

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, R. Whetten, X. López-Lozano

Nature Communications 9 (2018)10.1038/s41467-018-05215-3

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 14:6417-6426 (2018)


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 9:18629-18634 (2017)10.1039/c7nr04764a

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 4:1484-1493 (2017)10.1021/acsphotonics.7b00254

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 121:5753-5760 (2017)10.1021/acs.jpcc.7b00581

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, Simon Weiss, M. Jason de la Cruz, David Black, Marcos Alvarez, Xóchitl López-Lozano, Christopher Barnes, Guowu Lin, Hans-Christian Weissker, Robert Whetten, Tamir Gonen, Miguel Jose Yacaman, Guillermo Calero

Journal of Physical Chemistry Letters 8:5523-5530 (2017)10.1021/acs.jpclett.7b02621


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 7:4942 (2015)

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 17:28379-28386 (2015)

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 119:11250-11259 (2015)


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 16:1820-1823 (2014)

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 16:12495 (2014)

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, G. Ramakrishna, R.L. Whetten, X. Lopez Lozano

Nature Communications 5:3785 (2014)


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 117:21450-21459 (2013)

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

X.L. Lozano, C. Mottet, H.C. Weissker

Journal of Physical Chemistry C 117:3062-3068 (2013)

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

M. Marsili, Silvana Botti, M. Palummo, E. Degoli, O. Pulci, H.-C. Weissker, M.A.L. Marques, S. Ossicini, R. del Sole

Journal of Physical Chemistry C 117:14229−1423 (2013)10.1021/jp3121269


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

C. Bichara, P. Marsal, C. Mottet, R. Pellenq, F. Ribeiro, A. Saul, G. Tréglia, H.C. Weissker

International Journal of Nanotechnology 9:576-604 (2012)10.1504/IJNT.2012.045335


Dynamical response function in sodium and aluminum from time-dependent density-functional theory

M. Cazzaniga, H.-C. Weissker, S. Huotari, T. Pikkänen, P. Salvestrini, G. Monaco, G. Onida, L. Reining

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 84:075109 (2011)

Dynamical response function in sodium studied by inelastic x-ray scattering spectroscopy

S. Huotani, M. Cazzaniga, H.-C. Weissker, T. Pykkanen, H. Muller, L. Reining, G. Onida, G. Monaco

Physical Review B: Condensed Matter and Materials Physics (1998-2015) 84:075108 (2011)

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) 83:125413 (2011)

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) 84:165443 (2011)


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) 81:085104 (2010)10.1103/PhysRevB.81.085104


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) 79:155440 (2009)10.1103/PhysRevB.79.155440

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) 79:094102 (2009)10.1103/PhysRevB.79.094102


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, G. Satta, F. Casula, L. Colombo

Journal of Physics: Condensed Matter 17:643 (2005)