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HALathon 2021 UPPA

Vos documents déjà déposés

# Type Année Titre doi Notice HAL accès HAL label OA
1 ART 2020 The CRYSTAL code, 1976–2020 and beyond, a long story 10.1063/5.0004892 hal-02635009 fichier openaccess
2 ART 2020 Vibrational states of deuterated trans - and cis -formic acid: DCOOH, HCOOD, and DCOOD 10.1063/1.5135571 hal-02464246 fichier openaccess
3 ART 2019 Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods 10.1021/acs.jctc.9b00294 hal-02123171

label OA

 openaccess
4 ART 2019 Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface 10.1021/acs.jctc.9b00293 hal-02123168

label OA

 openaccess
5 ART 2016 Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization 10.1021/acs.jpcc.5b11929 hal-01495411

label OA

 openaccess
6 ART 2015 Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects 10.1021/acs.jpcc.5b01471 hal-01610552

label OA

 openaccess
7 ART 2015 Vibrational Fingerprints of Low-Lying PtnP2n (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces 10.1021/acs.jpca.5b08495 hal-01546719

label OA

 openaccess
8 UNDEFINED 2003 Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO hal-00128312

label OA

 arxiv

Références complètes

  1. Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, Klaus Doll, Nicholas Harrison, et al.. The CRYSTAL code, 1976–2020 and beyond, a long story. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩. ⟨hal-02635009⟩
  2. Antoine Aerts, P. Carbonnière, F. Richter, Alex Brown. Vibrational states of deuterated trans - and cis -formic acid: DCOOH, HCOOD, and DCOOD. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024305. ⟨10.1063/1.5135571⟩. ⟨hal-02464246⟩
  3. Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Roberto Dovesi, Michel Rérat, et al.. Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods. Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00294⟩. ⟨hal-02123171⟩
  4. Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Philippe Carbonnière, Michel Rérat, et al.. Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface. Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00293⟩. ⟨hal-02123168⟩
  5. K.E. El-Kelany, P. Carbonnière, A. Erba, Jean-Marc Sotiropoulos, M. Rérat. Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (14), pp.7795--7803. ⟨10.1021/acs.jpcc.5b11929⟩. ⟨hal-01495411⟩
  6. K.E. El-Kelany, P. Carbonnière, A. Erba, Michel Rérat. Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (16), pp.8966-8973. ⟨10.1021/acs.jpcc.5b01471⟩. ⟨hal-01610552⟩
  7. A. Jedidi, R. Li, P. Fornasiero, L. Cavallo, Philippe Carbonnière. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (48), pp.11711--11718. ⟨10.1021/acs.jpca.5b08495⟩. ⟨hal-01546719⟩
  8. Philippe Carbonniere, Didier Begue, Alain Dargelos, Claude Pouchan. Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO. 2003. ⟨hal-00128312⟩