Davide Avagliano

Affiliations

Department of Industrial Chemistry "Toso Montanari", University of Bologna, Bologna, Italy.

ORCID: https://orcid.org/0000-0001-5539-9731

Publications (19)

Modeling solvent effects and convergence of

Journal of computational chemistry

Avec: Francesco Calcagno , Boris Maryasin , Marco Garavelli , Davide Avagliano , Ivan Rivalta

DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics.

Physical chemistry chemical physics : PCCP

Avec: Davide Avagliano , Pedro A Sánchez-Murcia , Leticia González

Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

Avec: Davide Avagliano , Emilio Lorini , Leticia González

Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe.

Journal of the American Chemical Society

Avec: Mark Stitch , Davide Avagliano , Daniel Graczyk , Ian P Clark , Leticia González , Michael Towrie , Susan J Quinn

Site-Specific Photo-oxidation of the Isolated Adenosine-5'-triphosphate Dianion Determined by Photoelectron Imaging.

The journal of physical chemistry letters

Avec: Maria Elena Castellani , Davide Avagliano , Leticia González , Jan R R Verlet

Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM.

Journal of computational chemistry

Avec: Davide Avagliano , Matteo Bonfanti , Artur Nenov , Marco Garavelli

WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation.

Journal of chemical theory and computation

Avec: Alessandro Loreti , Victor Manuel Freixas , Davide Avagliano , Francesco Segatta , Huajing Song , Sergei Tretiak , Shaul Mukamel , Marco Garavelli , Niranjan Govind , Artur Nenov

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back.

Advanced materials (Deerfield Beach, Fla.)

Avec: Abdulrahman Aldossary , Jorge Arturo Campos-Gonzalez-Angulo , Sergio Pablo-García , Shi Xuan Leong , Ella Miray Rajaonson , Luca Thiede , Gary Tom , Andrew Wang , Davide Avagliano , Alán Aspuru-Guzik

Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran Probes.

Chemistry (Weinheim an der Bergstrasse, Germany)

Avec: Davide Avagliano , Pedro A Sánchez-Murcia , Leticia González

Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States.

The journal of physical chemistry letters

Avec: Pascal Heim , Sebastian Mai , Bernhard Thaler , Stefan Cesnik , Davide Avagliano , Dimitra Bella-Velidou , Wolfgang E Ernst , Leticia González , Markus Koch

Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA.

Physical chemistry chemical physics : PCCP

Avec: Davide Avagliano , Pedro A Sánchez-Murcia , Leticia González

Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics.

The journal of physical chemistry letters

Avec: Davide Avagliano , Sara Tkaczyk , Pedro A Sánchez-Murcia , Leticia González

Ultrafast Dynamics of the Isolated Adenosine-5'-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging.

The journal of physical chemistry. A

Avec: Maria Elena Castellani , Davide Avagliano , Jan R R Verlet

How do turbidite systems behave from the hydrogeological point of view? New insights and open questions coming from an interdisciplinary work in southern Italy.

PloS one

Avec: Pietro Rizzo , Edoardo Severini , Antonio Bucci , Federico Bocchia , Giuseppe Palladino , Nicolò Riboni , Anna Maria Sanangelantoni , Roberto Francese , Massimo Giorgi , Paola Iacumin , Federica Bianchi , Claudio Mucchino , Giacomo Prosser , Domenico Mazzone , Dario Avagliano , Francesco Coraggio , Antonella Caputi , Fulvio Celico

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach.

Journal of chemical theory and computation

Avec: Davide Avagliano , Matteo Bonfanti , Marco Garavelli , Leticia González

DELFI: a computer oracle for recommending density functionals for excited states calculations.

Chemical science

Avec: Davide Avagliano , Marta Skreta , Sebastian Arellano-Rubach , Alán Aspuru-Guzik

The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex.

Physical chemistry chemical physics : PCCP

Avec: Henar Mateo-delaFuente , Davide Avagliano , Marco Garavelli , Juan J Nogueira

The OpenMolcas

Journal of chemical theory and computation

Avec: Giovanni Li Manni , Ignacio Fdez Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante , Jochen Autschbach , Davide Avagliano , Alberto Baiardi , Jie J Bao , Stefano Battaglia , Letitia Birnoschi , Alejandro Blanco-González , Sergey I Bokarev , Ria Broer , Roberto Cacciari , Paul B Calio , Rebecca K Carlson , Rafael Carvalho Couto , Luis Cerdán , Liviu F Chibotaru , Nicholas F Chilton , Jonathan Richard Church , Irene Conti , Sonia Coriani , Juliana Cuéllar-Zuquin , Razan E Daoud , Nike Dattani , Piero Decleva , Coen de Graaf , Mickaël G Delcey , Luca De Vico , Werner Dobrautz , Sijia S Dong , Rulin Feng , Nicolas Ferré , Michael Filatov Gulak , Laura Gagliardi , Marco Garavelli , Leticia González , Yafu Guan , Meiyuan Guo , Matthew R Hennefarth , Matthew R Hermes , Chad E Hoyer , Miquel Huix-Rotllant , Vishal Kumar Jaiswal , Andy Kaiser , Danil S Kaliakin , Marjan Khamesian , Daniel S King , Vladislav Kochetov , Marek Krośnicki , Arpit Arun Kumaar , Ernst D Larsson , Susi Lehtola , Marie-Bernadette Lepetit , Hans Lischka , Pablo López Ríos , Marcus Lundberg , Dongxia Ma , Sebastian Mai , Philipp Marquetand , Isabella C D Merritt , Francesco Montorsi , Maximilian Mörchen , Artur Nenov , Vu Ha Anh Nguyen , Yoshio Nishimoto , Meagan S Oakley , Massimo Olivucci , Markus Oppel , Daniele Padula , Riddhish Pandharkar , Quan Manh Phung , Felix Plasser , Gerardo Raggi , Elisa Rebolini , Markus Reiher , Ivan Rivalta , Daniel Roca-Sanjuán , Thies Romig , Arta Anushirwan Safari , Aitor Sánchez-Mansilla , Andrew M Sand , Igor Schapiro , Thais R Scott , Javier Segarra-Martí , Francesco Segatta , Dumitru-Claudiu Sergentu , Prachi Sharma , Ron Shepard , Yinan Shu , Jakob K Staab , Tjerk P Straatsma , Lasse Kragh Sørensen , Bruno Nunes Cabral Tenorio , Donald G Truhlar , Liviu Ungur , Morgane Vacher , Valera Veryazov , Torben Arne Voß , Oskar Weser , Dihua Wu , Xuchun Yang , David Yarkony , Chen Zhou , J Patrick Zobel , Roland Lindh

Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface.

Journal of chemical theory and computation

Avec: Lea M Ibele , Arshad Memhood , Benjamin G Levine , Davide Avagliano

Réseau de co-auteurs

Leticia González 10 collaborations

Marco Garavelli 6 collaborations

Pedro A Sánchez-Murcia 4 collaborations

Artur Nenov 3 collaborations

Ivan Rivalta 2 collaborations

Maria Elena Castellani 2 collaborations

Jan R R Verlet 2 collaborations

Matteo Bonfanti 2 collaborations

Francesco Segatta 2 collaborations

Alán Aspuru-Guzik 2 collaborations

Sebastian Mai 2 collaborations

Francesco Calcagno 1 collaboration

Boris Maryasin 1 collaboration

Emilio Lorini 1 collaboration

Mark Stitch 1 collaboration

Daniel Graczyk 1 collaboration

Ian P Clark 1 collaboration

Michael Towrie 1 collaboration

Susan J Quinn 1 collaboration

Alessandro Loreti 1 collaboration

Victor Manuel Freixas 1 collaboration

Huajing Song 1 collaboration

Sergei Tretiak 1 collaboration

Shaul Mukamel 1 collaboration

Niranjan Govind 1 collaboration

Abdulrahman Aldossary 1 collaboration

Jorge Arturo Campos-Gonzalez-Angulo 1 collaboration

Sergio Pablo-García 1 collaboration

Shi Xuan Leong 1 collaboration

Ella Miray Rajaonson 1 collaboration

Luca Thiede 1 collaboration

Gary Tom 1 collaboration

Andrew Wang 1 collaboration

Pascal Heim 1 collaboration

Bernhard Thaler 1 collaboration

Stefan Cesnik 1 collaboration

Dimitra Bella-Velidou 1 collaboration

Wolfgang E Ernst 1 collaboration

Markus Koch 1 collaboration

Sara Tkaczyk 1 collaboration

Pietro Rizzo 1 collaboration

Edoardo Severini 1 collaboration

Antonio Bucci 1 collaboration

Federico Bocchia 1 collaboration

Giuseppe Palladino 1 collaboration

Nicolò Riboni 1 collaboration

Anna Maria Sanangelantoni 1 collaboration

Roberto Francese 1 collaboration

Massimo Giorgi 1 collaboration

Paola Iacumin 1 collaboration

Federica Bianchi 1 collaboration

Claudio Mucchino 1 collaboration

Giacomo Prosser 1 collaboration

Domenico Mazzone 1 collaboration

Dario Avagliano 1 collaboration

Francesco Coraggio 1 collaboration

Antonella Caputi 1 collaboration

Fulvio Celico 1 collaboration

Marta Skreta 1 collaboration

Sebastian Arellano-Rubach 1 collaboration

Henar Mateo-delaFuente 1 collaboration

Juan J Nogueira 1 collaboration

Giovanni Li Manni 1 collaboration

Ignacio Fdez Galván 1 collaboration

Ali Alavi 1 collaboration

Flavia Aleotti 1 collaboration

Francesco Aquilante 1 collaboration

Jochen Autschbach 1 collaboration

Alberto Baiardi 1 collaboration

Jie J Bao 1 collaboration

Stefano Battaglia 1 collaboration

Letitia Birnoschi 1 collaboration

Alejandro Blanco-González 1 collaboration

Sergey I Bokarev 1 collaboration

Ria Broer 1 collaboration

Roberto Cacciari 1 collaboration

Paul B Calio 1 collaboration

Rebecca K Carlson 1 collaboration

Rafael Carvalho Couto 1 collaboration

Luis Cerdán 1 collaboration

Liviu F Chibotaru 1 collaboration

Nicholas F Chilton 1 collaboration

Jonathan Richard Church 1 collaboration

Irene Conti 1 collaboration

Sonia Coriani 1 collaboration

Juliana Cuéllar-Zuquin 1 collaboration

Razan E Daoud 1 collaboration

Nike Dattani 1 collaboration

Piero Decleva 1 collaboration

Coen de Graaf 1 collaboration

Mickaël G Delcey 1 collaboration

Luca De Vico 1 collaboration

Werner Dobrautz 1 collaboration

Sijia S Dong 1 collaboration

Rulin Feng 1 collaboration

Nicolas Ferré 1 collaboration

Michael Filatov Gulak 1 collaboration

Laura Gagliardi 1 collaboration

Yafu Guan 1 collaboration

Meiyuan Guo 1 collaboration

Matthew R Hennefarth 1 collaboration

Matthew R Hermes 1 collaboration

Chad E Hoyer 1 collaboration

Miquel Huix-Rotllant 1 collaboration

Vishal Kumar Jaiswal 1 collaboration

Andy Kaiser 1 collaboration

Danil S Kaliakin 1 collaboration

Marjan Khamesian 1 collaboration

Daniel S King 1 collaboration

Vladislav Kochetov 1 collaboration

Marek Krośnicki 1 collaboration

Arpit Arun Kumaar 1 collaboration

Ernst D Larsson 1 collaboration

Susi Lehtola 1 collaboration

Marie-Bernadette Lepetit 1 collaboration

Hans Lischka 1 collaboration

Pablo López Ríos 1 collaboration

Marcus Lundberg 1 collaboration

Dongxia Ma 1 collaboration

Philipp Marquetand 1 collaboration

Isabella C D Merritt 1 collaboration

Francesco Montorsi 1 collaboration

Maximilian Mörchen 1 collaboration

Vu Ha Anh Nguyen 1 collaboration

Yoshio Nishimoto 1 collaboration

Meagan S Oakley 1 collaboration

Massimo Olivucci 1 collaboration

Markus Oppel 1 collaboration

Daniele Padula 1 collaboration

Riddhish Pandharkar 1 collaboration

Quan Manh Phung 1 collaboration

Felix Plasser 1 collaboration

Gerardo Raggi 1 collaboration

Elisa Rebolini 1 collaboration

Markus Reiher 1 collaboration

Daniel Roca-Sanjuán 1 collaboration

Thies Romig 1 collaboration

Arta Anushirwan Safari 1 collaboration

Aitor Sánchez-Mansilla 1 collaboration

Andrew M Sand 1 collaboration

Igor Schapiro 1 collaboration

Thais R Scott 1 collaboration

Javier Segarra-Martí 1 collaboration

Dumitru-Claudiu Sergentu 1 collaboration

Prachi Sharma 1 collaboration

Ron Shepard 1 collaboration

Yinan Shu 1 collaboration

Jakob K Staab 1 collaboration

Tjerk P Straatsma 1 collaboration

Lasse Kragh Sørensen 1 collaboration

Bruno Nunes Cabral Tenorio 1 collaboration

Donald G Truhlar 1 collaboration

Liviu Ungur 1 collaboration

Morgane Vacher 1 collaboration

Valera Veryazov 1 collaboration

Torben Arne Voß 1 collaboration

Oskar Weser 1 collaboration

Dihua Wu 1 collaboration

Xuchun Yang 1 collaboration

David Yarkony 1 collaboration

Chen Zhou 1 collaboration

J Patrick Zobel 1 collaboration

Roland Lindh 1 collaboration

Lea M Ibele 1 collaboration

Arshad Memhood 1 collaboration

Benjamin G Levine 1 collaboration