20th deMon Developers Workshop

Articles (19 in this collection)

1. Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons

   Authors (first, second and last of 4)

   • Conrad Lewis
   • Emil Proynov
   • **g Kong

   • Content type: Regular Article
   • Published: 15 March 2022

   • Article: 17

   

2. Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

   Authors

   • Maysa Yusef Buey
   • Tzonka Mineva
   • Mathias Rapacioli

   • Content type: Regular Article
   • Published: 12 March 2022

   • Article: 16

   

3. First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES

   Authors

   • Jesús N. Pedroza-Montero
   • Patrizia Calaminici
   • Andreas M. Köster

   • Content type: Regular Article
   • Published: 24 January 2022

   • Article: 7

   

4. Charge transfer excitations and constrained density functional theory

   Authors

   • Javier Carmona-Espíndola
   • José L. Gázquez

   • Content type: Regular Article
   • Published: 06 December 2021

   • Article: 1

   

5. X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics

   Authors

   • Lars G. M. Pettersson
   • Osamu Takahashi

   • Content type: Regular Article
   • Open Access
   • Published: 29 November 2021

   • Article: 162

   

6. Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method

   Authors (first, second and last of 4)

   • Abraham Ponra
   • Anne Justine Etindele
   • Mark E. Casida

   • Content type: Regular Article
   • Published: 01 November 2021

   • Article: 154

   

7. Diagonalization-free self-consistent field approach with localized molecular orbitals

   Authors

   • J. Villalobos-Castro
   • A. M. Köster

   • Content type: Regular Article
   • Published: 16 October 2021

   • Article: 152

   

8. Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study

   Authors

   • Chandrodai Pratap Singh
   • Pragnya Paramita Samal
   • Sailaja Krishnamurty

   • Content type: Regular Article
   • Published: 02 September 2021

   • Article: 132

   

9. Electron binding energies from static linear response calculations

   Authors (first, second and last of 4)

   • J. A. Flores-Ramos
   • J. Valdez-Ruvalcaba
   • R. Flores-Moreno

   • Content type: Regular Article
   • Published: 02 September 2021

   • Article: 131

   

10. Reliability and performances of real-time time-dependent auxiliary density functional theory

    Authors (first, second and last of 5)

    • Rika Tandiana
    • Carine Clavaguéra
    • Aurélien de la Lande

    • Content type: Regular Article
    • Published: 17 August 2021

    • Article: 126

    

11. Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis

    Authors

    • Rika Tandiana
    • Nguyen-Thi Van-Oanh
    • Carine Clavaguéra

    • Content type: Regular Article
    • Published: 04 August 2021

    • Article: 118

    

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

    Authors (first, second and last of 7)

    • Maicon Pierre Lourenço
    • Lizandra Barrios Herrera
    • Dennis R. Salahub

    • Content type: Regular Article
    • Published: 02 August 2021

    • Article: 116

    

13. Perturbation approach to constrained electron transfer in density functional theory

    Authors

    • Javier Carmona-Espíndola
    • José L. Gázquez

    • Content type: Regular Article
    • Published: 25 June 2021

    • Article: 96

    

14. Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

    Authors (first, second and last of 4)

    • Fernand Louisnard
    • Gerald Geudtner
    • Jérôme Cuny

    • Content type: Regular Article
    • Published: 24 June 2021

    • Article: 95

    

15. Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM

    Authors

    • Ranjitha Ravindranath
    • Padmabati Mondal
    • Natacha Gillet

    • Content type: Regular Article
    • Published: 12 June 2021

    • Article: 89

    

16. Parallelization of deMon2k: an overview

    Authors

    • Gerald Geudtner

    • Content type: Regular Article
    • Published: 11 June 2021

    • Article: 87

    

17. Effect of temperature on the structure of Pd₈ and Pd₇Au₁ clusters: an Ab initio molecular dynamics approach

    Authors

    • Analila Luna-Valenzuela
    • José Luis Cabellos
    • Alvaro Posada-Amarillas

    • Content type: Regular Article
    • Published: 10 June 2021

    • Article: 86

    

18. G₀W₀ based on time-dependent auxiliary density perturbation theory

    Authors

    • J. Villalobos-Castro
    • B. A. Zúñiga-Gutiérrez
    • R. Flores-Moreno

    • Content type: Regular Article
    • Published: 09 June 2021

    • Article: 82

    

19. Copper and neurodegenerative disorders: potential drugs for possible successful treatment

    Authors (first, second and last of 4)

    • Ana Martínez
    • Rubicelia Vargas
    • Estrella Ramos

    • Content type: Regular Article
    • Published: 29 May 2021

    • Article: 71