Coen De Graaf

Dr. Coen De Graaf

Affiliation: ICREA (Catalan Institution for Research and Advanced Studies), Dept. Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Marcel•lí Domingo, s/n, 43007 Tarragona, Spain

Research Focus & Metrics

Academic Career Length

35Years (1992-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

View All Publications
15 December 2014 in Journal of Chemical Information and Modeling
Verified
Journal Article
Closed access
MÁM. Álvarez-Moreno
M. Álvarez-Moreno
CGCoen De Graaf
Coen De Graaf
NLN. López
N. López
FMFeliu Maseras
Feliu Maseras
JPJ. M. Poblet
J. M. Poblet
CBCarles Bo
Carles Bo

22 May 2023 in Journal of Chemical Theory and Computation
Verified
Journal Article
Open access
GMGiovanni Li Manni
Giovanni Li Manni
IGIgnacio Fdez Galván
Ignacio Fdez Galván
AAAli Alavi
Ali Alavi
FAFlavia Aleotti
Flavia Aleotti
FAFrancesco Aquilante
Francesco Aquilante
RLRoland Lindh
Roland Lindh
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.

8 October 2013 in Chemical Reviews
Verified
Journal Article
Closed access
JMJean Paul Malrieu
Jean Paul Malrieu
RCRosa Caballol
Rosa Caballol
CCCarmen J. Calzado
Carmen J. Calzado
CGCoen De Graaf
Coen De Graaf
NGNathalie Guihéry
Nathalie Guihéry

2 October 2009 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
RMRémi Maurice
Rémi Maurice
RBRoland Bastardis
Roland Bastardis
CGCoen De Graaf
Coen De Graaf
NSNicolas Suaud
Nicolas Suaud
TMTalal Mallah
Talal Mallah
NGNathalie Guihéry
Nathalie Guihéry

19 November 2014 in Nature
Verified
Journal Article
Closed access
SFS. Farokhipoor
S. Farokhipoor
Cesar MagenCesar Magen
Cesar Magen
SVS. Venkatesan
S. Venkatesan
JÍJ. Íñiguez
J. Íñiguez
CDC. J. M. Daumont
C. J. M. Daumont
BNB. Noheda
B. Noheda

7 November 2013 in Chemistry – A European Journal
Verified
Journal Article
Closed access
PDF file
CSCarmen Sousa
Carmen Sousa
CGCoen De Graaf
Coen De Graaf
ARAndrii Rudavskyi
Andrii Rudavskyi
RBRia Broer
Ria Broer
JTJörg Tatchen
Jörg Tatchen
CMChristel M. Marian
Christel M. Marian