20th deMon Developers Workshop

Journal

Theoretical Chemistry Accounts

For more than 60 years, TCA has published high-quality papers in all fields of theoretical chemistry, computational chemistry, and modeling.

Showing 1-19 of 19 articles

Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons
Conrad Lewis
Emil Proynov
Jing Kong
Regular Article 15 March 2022 Article: 17
Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
Maysa Yusef Buey
Tzonka Mineva
Mathias Rapacioli
Regular Article 12 March 2022 Article: 16
First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES
Jesús N. Pedroza-Montero
Patrizia Calaminici
Andreas M. Köster
Regular Article 24 January 2022 Article: 7
Charge transfer excitations and constrained density functional theory
Javier Carmona-Espíndola
José L. Gázquez
Regular Article 06 December 2021 Article: 1
X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics
Lars G. M. Pettersson
Osamu Takahashi
Regular Article Open access 29 November 2021 Article: 162
Practical treatment of singlet oxygen with density-functional theory and the multiplet-sum method
Abraham Ponra
Anne Justine Etindele
Mark E. Casida
Regular Article 01 November 2021 Article: 154
Diagonalization-free self-consistent field approach with localized molecular orbitals
J. Villalobos-Castro
A. M. Köster
Regular Article 16 October 2021 Article: 152
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study
Chandrodai Pratap Singh
Pragnya Paramita Samal
Sailaja Krishnamurty
Regular Article 02 September 2021 Article: 132
Electron binding energies from static linear response calculations
J. A. Flores-Ramos
J. Valdez-Ruvalcaba
R. Flores-Moreno
Regular Article 02 September 2021 Article: 131
Reliability and performances of real-time time-dependent auxiliary density functional theory
Rika Tandiana
Carine Clavaguéra
Aurélien de la Lande
Regular Article 17 August 2021 Article: 126
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis
Rika Tandiana
Nguyen-Thi Van-Oanh
Carine Clavaguéra
Regular Article 04 August 2021 Article: 118
Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters
Maicon Pierre Lourenço
Lizandra Barrios Herrera
Dennis R. Salahub
Regular Article 02 August 2021 Article: 116
Perturbation approach to constrained electron transfer in density functional theory
Javier Carmona-Espíndola
José L. Gázquez
Regular Article 25 June 2021 Article: 96
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer
Fernand Louisnard
Gerald Geudtner
Jérôme Cuny
Regular Article 24 June 2021 Article: 95
Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM
Ranjitha Ravindranath
Padmabati Mondal
Natacha Gillet
Regular Article 12 June 2021 Article: 89
Parallelization of deMon2k: an overview
Gerald Geudtner
Regular Article 11 June 2021 Article: 87
Effect of temperature on the structure of Pd₈ and Pd₇Au₁ clusters: an Ab initio molecular dynamics approach
Analila Luna-Valenzuela
José Luis Cabellos
Alvaro Posada-Amarillas
Regular Article 10 June 2021 Article: 86
G₀W₀ based on time-dependent auxiliary density perturbation theory
J. Villalobos-Castro
B. A. Zúñiga-Gutiérrez
R. Flores-Moreno
Regular Article 09 June 2021 Article: 82
Copper and neurodegenerative disorders: potential drugs for possible successful treatment
Ana Martínez
Rubicelia Vargas
Estrella Ramos
Regular Article 29 May 2021 Article: 71

20th deMon Developers Workshop

Participating journal

Theoretical Chemistry Accounts

Articles

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

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

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

Charge transfer excitations and constrained density functional theory

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

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

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

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

Electron binding energies from static linear response calculations

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

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

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

Perturbation approach to constrained electron transfer in density functional theory

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

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

Parallelization of deMon2k: an overview

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

G₀W₀ based on time-dependent auxiliary density perturbation theory

Copper and neurodegenerative disorders: potential drugs for possible successful treatment

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