ADFT Analytic 2nd Energy Derivatives: Improvements & Extensions
Patrizia Calaminici, Flor A. Olvera-Rubalcaba, Andreas M. Koster
abstract : Oral
sciencesconf.org:22demonworkshop:558217 |
Catalytic Performance of Ni-Ceria Nanoparticles in Water-Splitting: A Combined Machine Learning and DFT Approach
Lizandra Barrios Herrera, Maicon P. Lourenço, Dennis R. Salahub
abstract : Oral
sciencesconf.org:22demonworkshop:560058 |
Charge Transfer Energy with The Dipole Moment
Javier Carmona-Espíndola, Anaid Flores, Joel Ireta, José L. Gázquez
abstract : Oral
sciencesconf.org:22demonworkshop:563275 |
Chemical Reactivity of Hausmannite (Mn3O4) Surfaces: Water Adsorption and As(III)/As(V) Oxidation Mechanism
Helio Duarte
abstract : Oral
sciencesconf.org:22demonworkshop:560061 |
Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following
Jorge Alberto SancheZ, Luis Lopez Sosa, Andreas M. Koster, Patrizia Calaminici
abstract : Oral
sciencesconf.org:22demonworkshop:558121 |
deMon Quo Vadis?
Dennis Salahub
abstract : Oral
sciencesconf.org:22demonworkshop:542413 |
DFT for Molecular Size Consistency and Fractional charge and Quantum Entanglement of Molecules
Jing Kong
abstract : Oral
sciencesconf.org:22demonworkshop:547688 |
Dissipative friction dynamics
Mathias Rapacioli, Eric MICHOULIER, Didier Lemoine, Fernand Spiegelman
abstract : Oral
sciencesconf.org:22demonworkshop:557437 |
Efficient Computation of Ewald Embedding Integrals in the Periodic QM/MM-CCM Approach
Juan Diego Samaniego-Rojas
abstract : Oral
sciencesconf.org:22demonworkshop:558588 |
Ehrenfest Molecular Dynamics in deMon2k – QM and QM/MM formulations
Aurelio Alvarez Ibarra, Karim Hasnaoui, Daniel Mejia Rodriguez, Aurélien de la Lande
abstract : Oral
sciencesconf.org:22demonworkshop:558296 |
Exploring Positron Bonding in Neutral Systems: the positron LiH Dimer
andres reyes, David Archila, Rafael Porras, Felix Moncada, Jorge Charry, Roberto Flores-Moreno, Marcio Varella
abstract : Oral
sciencesconf.org:22demonworkshop:560233 |
Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations
Thomas BOUKEKE-LESPLULIER, Natacha Gillet, Fabien Cailliez, Aurélien de la Lande
abstract : Oral
sciencesconf.org:22demonworkshop:552947 |
GEN-Xn: A new automatically generated even-tempered auxiliary function set.
Manuel Diaz-Tinoco
abstract : Oral
sciencesconf.org:22demonworkshop:546921 |
Generalizing DFT for strong correlation
Mickael Delcey
abstract : Oral
sciencesconf.org:22demonworkshop:557979 |
GPU implementation for deMon2k's RT-TDDFT module and exchange correlation
Karim Hasnaoui, De la Lande Aurélien
abstract : Oral
sciencesconf.org:22demonworkshop:561271 |
Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra
Julia Attard, Aurélien de la Lande, philippe carbonniere, Benois SOEP, Niloufar Shafizadeh
abstract : Oral
sciencesconf.org:22demonworkshop:553440 |
MM, QM and QM/MM Simulations of Molecular Systems in Complex Environments with deMon2k
Andreas Koster, Gerald Geudtner, Manuel Diaz Tinoco, Juan-Diego Samaniego-Rojas, Kevin Oswaldo Pérez Becerra, Thomas Ernesto Hernández Barrios, Jorge Hernández Hernández
abstract : Oral
sciencesconf.org:22demonworkshop:556941 |
Monte Carlo Simulations of First Principles Water Models
Pallabi Kundu, Lars G M Pettersson
abstract : Oral
sciencesconf.org:22demonworkshop:560196 |
Multicomponent RT-DFT in deMon2k
Felix Moncada, Lars G.M. Petterson, Aurélien de la Lande
abstract : Oral
sciencesconf.org:22demonworkshop:560226 |
New Implementation of the exchange-correlation Kernel in deMon2k
Luis Ignacio Hernandez Segura, Flor A. Olvera Rubalcava, Patrizia Calaminici, Andreas M. Koster
abstract : Oral
sciencesconf.org:22demonworkshop:557034 |
Quantum Active Learning for Automatic Structural Determination of Doped Nanoparticles – A Quantum-Quantum Interface in QMLMaterial Software
Maicon Lourenço, Dennis R. Salahub
abstract : Oral
sciencesconf.org:22demonworkshop:560251 |
Reproducibility and numerical behavior of density functionals
Susi Lehtola
abstract : Oral
sciencesconf.org:22demonworkshop:560755 |
Simulation of Complex Gas-Solid Heterogeneous Reactions: Syngas Conversion
Xingchen Liu
abstract : Oral
sciencesconf.org:22demonworkshop:559939 |
Status of implementation for multicomponent propagator methods in deMon
Roberto Flores
abstract : Oral
sciencesconf.org:22demonworkshop:557487 |
Theoretical-computational study based on the Kabachnik-Fields reaction: kinetics and mechanism for the formation of a α-aminophosphonate
Marlon Saul Ojeda percastegui, Bernardo Antonio Zuñiga Gutierrez, Aikaterini Diamanti, Roberto Flores-Moreno, Raul Ricardo Quiñonez Lopez
abstract : Oral
sciencesconf.org:22demonworkshop:560254 |
Towards automatic global optimization: Structure picking from BOMD trajectories
Gerald Geudtner
abstract : Oral
sciencesconf.org:22demonworkshop:558240 |
Updates RT – TD – DFTB in deMonNano and benchmarks in RT-TD-DFT in deMon2k. Implementation and first application to simulate glycine prebiotic molecule trapped in interstellar ice under high energy irradiation processes.
Maysa YUSEF BUEY, Tzonka Mineva, Mathias Rapacioli
abstract : Oral
sciencesconf.org:22demonworkshop:557201 |
Using Superatomic Metal-Chalcogenide clusters and Charge Transfer ligands for nano p- n- junctions with tunable band gaps and band alignment, light harvesting and CO2 conversion.
Shiv Khanna
abstract : Oral
sciencesconf.org:22demonworkshop:557636 |
VeloxChem: Science and education-enabling platform for quantum molecular modeling
Patrick Norman
abstract : Oral
sciencesconf.org:22demonworkshop:560262 |
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