Daniel Roca-Sanjuán

Prof. Daniel Roca-Sanjuán

Institut de Ciència Molecular, València, Spain
orcid

Research Focus & Metrics

Academic Career Length

21Years (2006-Present)

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

Representative Publications

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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.

1 March 2018 in Chemical Reviews
Verified
Journal Article
Closed access
MVMorgane Vacher
Morgane Vacher
IGIgnacio Fdez. Galván
Ignacio Fdez. Galván
BDBo-Wen Ding
Bo-Wen Ding
SSStefan Schramm
Stefan Schramm
RBRomain Berraud-Pache
Romain Berraud-Pache
RLRoland Lindh
Roland Lindh

15 March 2017 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
JNJosé Navarro-Sánchez
José Navarro-Sánchez
AAAna I. Argente-García
Ana I. Argente-García
YMYolanda Moliner-Martínez
Yolanda Moliner-Martínez
Daniel Roca-SanjuánDaniel Roca-Sanjuán
Daniel Roca-Sanjuán
DADmytro Antypov
Dmytro Antypov
CMCarlos Martí-Gastaldo
Carlos Martí-Gastaldo

30 April 2021 in Advanced Optical Materials
Verified
Journal Article
Closed access
PDF file
Johannes GierschnerJohannes Gierschner
Johannes Gierschner
JSJunqing Shi
Junqing Shi
BMBegoña Milián‐Medina
Begoña Milián‐Medina
Daniel Roca-SanjuánDaniel Roca-Sanjuán
Daniel Roca-Sanjuán
SVShinto Varghese
Shinto Varghese
SPSoo Young Park
Soo Young Park

6 October 2017 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
JSJunqing Shi
Junqing Shi
LSLuis E. Aguilar Suarez
Luis E. Aguilar Suarez
SYSeong-Jun Yoon
Seong-Jun Yoon
SVShinto Varghese
Shinto Varghese
CSCarlos Serpa
Carlos Serpa
Johannes GierschnerJohannes Gierschner
Johannes Gierschner

21 November 2011 in WIREs Computational Molecular Science
Verified
Journal Article
Closed access
PDF file
Daniel Roca-SanjuánDaniel Roca-Sanjuán
Daniel Roca-Sanjuán
FAFrancesco Aquilante
Francesco Aquilante
RLRoland Lindh
Roland Lindh