Teodoro Laino 
contact information
Distinguished Research Scientist, ManagerIBM Research Europe, CH-8803 Rueschlikon, Switzerland +41
447248933
447248933 links
2021
Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2
Jannis Born, Matteo Manica, Joris Cadow, Greta Markert, Nil Adell Mill, Modestas Filipavicius, Nikita Janakarajan, Antonio Cardinale, Antonio Cardinale, Teodoro Laino, Maria Rodriguez Martinez
Machine Learning: Science and Technology 2(2), IOP Publishing, 2021
Jannis Born, Matteo Manica, Joris Cadow, Greta Markert, Nil Adell Mill, Modestas Filipavicius, Nikita Janakarajan, Antonio Cardinale, Antonio Cardinale, Teodoro Laino, Maria Rodriguez Martinez
Machine Learning: Science and Technology 2(2), IOP Publishing, 2021
Inferring experimental procedures from text-based representations of chemical reactions
Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H. Nair, Anna Iuliano, Teodoro Laino
Nature Communications 12(1), 2573-2573, Nature Publishing Group, 2021
Abstract natural language, process, transformer, domain, sequence, chemical equation, machine learning, computer science, data set, chemical reaction, artificial intelligence
Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H. Nair, Anna Iuliano, Teodoro Laino
Nature Communications 12(1), 2573-2573, Nature Publishing Group, 2021
Abstract natural language, process, transformer, domain, sequence, chemical equation, machine learning, computer science, data set, chemical reaction, artificial intelligence
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
Philippe Schwaller, Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino
Science Advances 7(15), American Association for the Advancement of Science, 2021
Abstract transformer, unsupervised learning, process, grammar, artificial neural network, domain, natural language processing, computer science, task, chemical reaction, artificial intelligence
Philippe Schwaller, Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino
Science Advances 7(15), American Association for the Advancement of Science, 2021
Abstract transformer, unsupervised learning, process, grammar, artificial neural network, domain, natural language processing, computer science, task, chemical reaction, artificial intelligence
Prediction of chemical reaction yields using deep learning
Philippe Schwaller, Philippe Schwaller, Alain C Vaucher, Teodoro Laino, Jean-Louis Reymond
ChemRxiv 2(1), IOP Publishing, 2021
Abstract yield, chemical reaction, categorical variable, representation, encoder, deep learning, biological system, transformer, encoding, computer science, artificial intelligence
Philippe Schwaller, Philippe Schwaller, Alain C Vaucher, Teodoro Laino, Jean-Louis Reymond
ChemRxiv 2(1), IOP Publishing, 2021
Abstract yield, chemical reaction, categorical variable, representation, encoder, deep learning, biological system, transformer, encoding, computer science, artificial intelligence
Graphical user interface for defining atomic query for querying knowledge graph databases
Laino Teodoro, Petraglia Riccardo, Weber Valery, Zipoli Federico
2021
Abstract graphical user interface, object, interface, set, relation, representation, computer science, edge, database, knowledge graph
Laino Teodoro, Petraglia Riccardo, Weber Valery, Zipoli Federico
2021
Abstract graphical user interface, object, interface, set, relation, representation, computer science, edge, database, knowledge graph
Mapping the space of chemical reactions using attention-based neural networks
Philippe Schwaller, Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Nature Machine Intelligence 3(2), 144-152, Springer Science and Business Media LLC, 2021
Abstract chemical space, organic reaction, chemical reaction, context, deep learning, cluster analysis, similarity, artificial neural network, pattern recognition, computer science, artificial intelligence
Philippe Schwaller, Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H. Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond
Nature Machine Intelligence 3(2), 144-152, Springer Science and Business Media LLC, 2021
Abstract chemical space, organic reaction, chemical reaction, context, deep learning, cluster analysis, similarity, artificial neural network, pattern recognition, computer science, artificial intelligence
2020
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
Giorgio Pesciullesi, Philippe Schwaller, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond
Nature Communications 11(1), 4874-4874, Springer Science and Business Media LLC, 2020
Abstract organic reaction, organic synthesis, transformer, transfer of learning, deep learning, regioselectivity, biochemical engineering, stereoselectivity, computer science, artificial intelligence, reaction model
Giorgio Pesciullesi, Philippe Schwaller, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond
Nature Communications 11(1), 4874-4874, Springer Science and Business Media LLC, 2020
Abstract organic reaction, organic synthesis, transformer, transfer of learning, deep learning, regioselectivity, biochemical engineering, stereoselectivity, computer science, artificial intelligence, reaction model
Automated extraction of chemical synthesis actions from experimental procedures
Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H. Nair, Philippe Schwaller, Teodoro Laino
Nature Communications 11(1), 2020
Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H. Nair, Philippe Schwaller, Teodoro Laino
Nature Communications 11(1), 2020
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kuhne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valery Weber, Urban Borstnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Muller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria
arXiv preprint arXiv:2003.03868, 2020
Abstract cp2k, electronic structure, gaussian, density functional theory, computational science, plane wave, molecular dynamics, computer science, emphasis, software package
Thomas D. Kuhne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schutt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valery Weber, Urban Borstnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Muller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria
arXiv preprint arXiv:2003.03868, 2020
Abstract cp2k, electronic structure, gaussian, density functional theory, computational science, plane wave, molecular dynamics, computer science, emphasis, software package
Exploring chemical space using natural language processing methodologies for drug discovery
Hakime Ozturk, Arzucan Ozgur, Philippe Schwaller, Teodoro Laino, Elif Ozkirimli
Drug Discovery Today 25(4), 689-705, 2020
Abstract natural language processing, drug discovery, chemical space, biology, artificial intelligence
Hakime Ozturk, Arzucan Ozgur, Philippe Schwaller, Teodoro Laino, Elif Ozkirimli
Drug Discovery Today 25(4), 689-705, 2020
Abstract natural language processing, drug discovery, chemical space, biology, artificial intelligence
Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
Tobias Binninger, Aris Marcolongo, Matthieu Mottet, Valery Weber, Teodoro Laino
Journal of Materials Chemistry 8(3), 1347-1359, 2020
Abstract stoichiometry, solid state electrolyte, phase diagram, materials science, inorganic chemistry, high potential, fast ion conductor, electrolyte, electrode, electrochemistry, chemical engineering
Tobias Binninger, Aris Marcolongo, Matthieu Mottet, Valery Weber, Teodoro Laino
Journal of Materials Chemistry 8(3), 1347-1359, 2020
Abstract stoichiometry, solid state electrolyte, phase diagram, materials science, inorganic chemistry, high potential, fast ion conductor, electrolyte, electrode, electrochemistry, chemical engineering
Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme
Aris Marcolongo, Tobias Binninger, Federico Zipoli, Teodoro Laino
ChemSystemsChem 2(3), 2020
Abstract topology, test case, physical system, molecular dynamics, first principle, electrolyte, computer science, computation, battery, artificial neural network
Aris Marcolongo, Tobias Binninger, Federico Zipoli, Teodoro Laino
ChemSystemsChem 2(3), 2020
Abstract topology, test case, physical system, molecular dynamics, first principle, electrolyte, computer science, computation, battery, artificial neural network
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino
Chemical Science 11(12), 3316-3325, 2020
Abstract transformer, training set, theoretical computer science, route planning, retrosynthetic analysis, organic chemistry, on the fly, hypergraph, graph, chemistry
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H. Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino
Chemical Science 11(12), 3316-3325, 2020
Abstract transformer, training set, theoretical computer science, route planning, retrosynthetic analysis, organic chemistry, on the fly, hypergraph, graph, chemistry
2019
Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent Approaches
Philippe Schwaller, Teodoro Laino
Machine Learning in Chemistry: Data-Driven Algorithms, Learning Systems, and Predictions, pp. 61-79, American Chemical Society, 2019
Philippe Schwaller, Teodoro Laino
Machine Learning in Chemistry: Data-Driven Algorithms, Learning Systems, and Predictions, pp. 61-79, American Chemical Society, 2019
Data-driven Chemical Reaction Prediction and Retrosynthesis
Vishnu H Nair, Philippe Schwaller, Teodoro Laino
Chimia 73(12), 997-1000, 2019
Abstract retrosynthetic analysis, organic chemistry, material synthesis, drug discovery, data driven, data availability, chemistry, chemical reaction, biochemical engineering
Vishnu H Nair, Philippe Schwaller, Teodoro Laino
Chimia 73(12), 997-1000, 2019
Abstract retrosynthetic analysis, organic chemistry, material synthesis, drug discovery, data driven, data availability, chemistry, chemical reaction, biochemical engineering
Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Christopher A. Hunter, Costas Bekas, Alpha A. Lee
ACS Central Science 5(9), 2019
Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Christopher A. Hunter, Costas Bekas, Alpha A. Lee
ACS Central Science 5(9), 2019
2018
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and in situ analysis
Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler, Thomas J. Schmidt
Physical Chemistry Chemical Physics 20(36), 23664-23673, 2018
Abstract vanadium, redox, phosphoric acid, phosphate, inorganic chemistry, flow battery, electrolyte, electrochemistry, chemistry, battery
Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler, Thomas J. Schmidt
Physical Chemistry Chemical Physics 20(36), 23664-23673, 2018
Abstract vanadium, redox, phosphoric acid, phosphate, inorganic chemistry, flow battery, electrolyte, electrochemistry, chemistry, battery
"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Philippe Schwaller, Theophile Gaudin, David Lanyi, Costas Bekas, Teodoro Laino
Chemical Science 9(28), 6091-6098, 2018
Abstract tokenization, template, organic chemistry, organic chemist, linguistic analysis, human language, chemistry, analogy
Philippe Schwaller, Theophile Gaudin, David Lanyi, Costas Bekas, Teodoro Laino
Chemical Science 9(28), 6091-6098, 2018
Abstract tokenization, template, organic chemistry, organic chemist, linguistic analysis, human language, chemistry, analogy
2017
Unraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions
O. Nibel, M. Bon, M.L. Agiorgousis, T. Laino, L. Gubler, T.J. Schmidt
The Journal of Physical Chemistry C 121(12), 6436-6445, 2017
O. Nibel, M. Bon, M.L. Agiorgousis, T. Laino, L. Gubler, T.J. Schmidt
The Journal of Physical Chemistry C 121(12), 6436-6445, 2017
Mapping the free energy of lithium solvation in the protic ionic liquid Ethylammonuim Nitrate: A metadynamics study
A. Kachmar, M. Carignano, T. Laino, M. Iannuzzi, J. Hutter
ChemSusChem, 2017
A. Kachmar, M. Carignano, T. Laino, M. Iannuzzi, J. Hutter
ChemSusChem, 2017
2016
First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
V. Weber, A.C.I. Malossi, I. Tavernelli, T. Laino, C. Bekas, M. Modani, N. Wilner, T. Heller, A. Curioni
Proc. ISC High Performance Workshops, LNCS 9945, M. Taufer et al. (Eds.), pp. 228-234, Springer, 2016
V. Weber, A.C.I. Malossi, I. Tavernelli, T. Laino, C. Bekas, M. Modani, N. Wilner, T. Heller, A. Curioni
Proc. ISC High Performance Workshops, LNCS 9945, M. Taufer et al. (Eds.), pp. 228-234, Springer, 2016
Enhanced MPSM3 for applications to quantum biological simulations
A. Pozdneev, V. Weber, T. Laino, C. Bekas, A. Curioni
IEEE Int’l Conf. on High Performance Computing, Networking, Storage and Analysis SC16, pp. 96-106, 2016
A. Pozdneev, V. Weber, T. Laino, C. Bekas, A. Curioni
IEEE Int’l Conf. on High Performance Computing, Networking, Storage and Analysis SC16, pp. 96-106, 2016
Characterization of Vanadium Species in Mixed Chloride-Sulfate Solutions: An Ab-Initio Metadynamics Study
M. Bon, T. Laino, A. Curioni, M. Parrinello
The Journal of Physical Chemistry C, ACS Publications, 2016
M. Bon, T. Laino, A. Curioni, M. Parrinello
The Journal of Physical Chemistry C, ACS Publications, 2016
2015
Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium-Sulfur Batteries
V. Weber, T. Laino, A. Curioni, T. Eckl, C. Engel, J. Kasemchainan, N. Salingue
The Journal of Physical Chemistry C 119(18), 9681-9691, ACS Publications, 2015
V. Weber, T. Laino, A. Curioni, T. Eckl, C. Engel, J. Kasemchainan, N. Salingue
The Journal of Physical Chemistry C 119(18), 9681-9691, ACS Publications, 2015
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
L. Mones, A. Jones, A.W. Goetz, T. Laino, R.C. Walker, B. Leimkuhler, G. Csanyi, N. Bernstein
Journal of Computational Chemistry 36(9), 633-648, 2015
L. Mones, A. Jones, A.W. Goetz, T. Laino, R.C. Walker, B. Leimkuhler, G. Csanyi, N. Bernstein
Journal of Computational Chemistry 36(9), 633-648, 2015
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
V. Weber, T. Laino, A. Pozdneev, I. Fedulova, A. Curioni
Journal of Chemical Theory and Computation 11(7), 3145-3152, ACS Publications, 2015
V. Weber, T. Laino, A. Pozdneev, I. Fedulova, A. Curioni
Journal of Chemical Theory and Computation 11(7), 3145-3152, ACS Publications, 2015
2014
Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer
V. Weber, C. Bekas, T. Laino, A. Curioni, A. Bertsch, S. Futral
IEEE 28th International Parallel and Distributed Processing Symposium, pp. 735-744, 2014
V. Weber, C. Bekas, T. Laino, A. Curioni, A. Bertsch, S. Futral
IEEE 28th International Parallel and Distributed Processing Symposium, pp. 735-744, 2014
Significant Substituent Effect on the Anomerization of Pyranosides: Mechanism of Anomerization and Synthesis of a 1, 2-cis Glucosamine Oligomer from the 1, 2-trans Anomer
S. Manabe, H. Satoh, J. Hutter, H.P. Luethi, T. Laino, Y. Ito
Chemistry-A European Journal 20(1), 124-132, 2014
S. Manabe, H. Satoh, J. Hutter, H.P. Luethi, T. Laino, Y. Ito
Chemistry-A European Journal 20(1), 124-132, 2014
Solid-state electrolytes: Revealing the mechanisms of li-ion conduction in tetragonal and cubic LLZO by first-principles calculations
K. Meier, T. Laino, A. Curioni
The Journal of Physical Chemistry C 118(13), 6668-6679, ACS Publications, 2014
K. Meier, T. Laino, A. Curioni
The Journal of Physical Chemistry C 118(13), 6668-6679, ACS Publications, 2014
2013
Improved coarse-grained model for molecular-dynamics simulations of water nucleation
F. Zipoli, T. Laino, S. Stolz, E. Martin, C. Winkelmann, A. Curioni
The Journal of Chemical Physics 139(9), 094501, AIP Publishing, 2013
F. Zipoli, T. Laino, S. Stolz, E. Martin, C. Winkelmann, A. Curioni
The Journal of Chemical Physics 139(9), 094501, AIP Publishing, 2013
Modeling the impact of solid surfaces in thermal degradation processes
C. Tuma, T. Laino, E. Martin, S. Stolz, A. Curioni
ChemPhysChem 14(1), 88-91, 2013
C. Tuma, T. Laino, E. Martin, S. Stolz, A. Curioni
ChemPhysChem 14(1), 88-91, 2013
Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium (IV) Tetrachloride: Evidence for a Front Side Attack Mechanism
D. Mondal, S.Y. Li, L. Bellucci, T. Laino, A. Tafi, S. Guccione, S.D. Lepore
The Journal of Organic Chemistry 78(5), 2118-2127, ACS Publications, 2013
D. Mondal, S.Y. Li, L. Bellucci, T. Laino, A. Tafi, S. Guccione, S.D. Lepore
The Journal of Organic Chemistry 78(5), 2118-2127, ACS Publications, 2013
Chemical reactivity of aprotic electrolytes on a solid Li2O2 surface: screening solvents for Li-air batteries
T. Laino, A. Curioni
New Journal of Physics 15(9), 095009, IOP Publishing, 2013
T. Laino, A. Curioni
New Journal of Physics 15(9), 095009, IOP Publishing, 2013
Early experiences with scientific applications on the IBM Blue Gene/Q supercomputer
A. Alam, C. Bekas, H. Boettiger, A. Curioni, G. Fourestey, W. Homberg, M. Knobloch, T. Laino, T. Maurer, B. Mohr, D. Pleiter, A. Schiller, T. Schulthess, V. Weber
IBM Journal of Research and Development 57(1/2), 14:1-14:9, 2013
A. Alam, C. Bekas, H. Boettiger, A. Curioni, G. Fourestey, W. Homberg, M. Knobloch, T. Laino, T. Maurer, B. Mohr, D. Pleiter, A. Schiller, T. Schulthess, V. Weber
IBM Journal of Research and Development 57(1/2), 14:1-14:9, 2013
2012
Cover image: A New Piece in the Puzzle of Lithium/Air Batteries: Coputational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide
T. Laino, A. Curioni
Chemistry-A European Journal 18(12), 2012
T. Laino, A. Curioni
Chemistry-A European Journal 18(12), 2012
Mechanisms of Propylene Glycol and Triacetin Pyrolysis
T. Laino, C. Tuma, P. Moor, E. Martin, S. Stolz, A. Curioni
The Journal of Physical Chemistry A 116(18), 4602-4609, ACS Publications, 2012
T. Laino, C. Tuma, P. Moor, E. Martin, S. Stolz, A. Curioni
The Journal of Physical Chemistry A 116(18), 4602-4609, ACS Publications, 2012
Multigrid QM/MM Approaches in ab initio Molecular Dynamics
T. Laino
In: Hierarchical Methods for Dynamics in Complex Molecular Systems, pp. 279-328, Juelich Research Center, Johannes Grotendorst et al. (Ed.), 2012
T. Laino
In: Hierarchical Methods for Dynamics in Complex Molecular Systems, pp. 279-328, Juelich Research Center, Johannes Grotendorst et al. (Ed.), 2012
A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide
T. Laino, A. Curioni
Chemistry 18(12), 3510-3520, 2012
T. Laino, A. Curioni
Chemistry 18(12), 3510-3520, 2012
Understanding the Self-Healing Hydrophobic Recovery of High-Voltage Insulators
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 116(24), 7351-7356, ACS Publications, 2012
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 116(24), 7351-7356, ACS Publications, 2012
Reaction dynamics of ATP hydrolysis in actin determined by ab initio molecular dynamics simulations
H. Freedman, T. Laino, A. Curioni
Journal of Chemical Theory and Computation, ACS Publications, 2012
H. Freedman, T. Laino, A. Curioni
Journal of Chemical Theory and Computation, ACS Publications, 2012
2011
Ab initio simulation of a molecular switch on the base of an isomerization reaction
G.N. Shumkin, A.M. Popov, A. Curioni, T. Laino
Mathematical Models and Computer Simulations 3(3), 375-381, Springer, 2011
G.N. Shumkin, A.M. Popov, A. Curioni, T. Laino
Mathematical Models and Computer Simulations 3(3), 375-381, Springer, 2011
Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid-Vapor Interface, and Cubic Ice
G. Murdachaew, C.J. Mundy, G.K. Schenter, T. Laino, J. Hutter
The Journal of Physical Chemistry A 115(23), 6046-6053, ACS Publications, 2011
G. Murdachaew, C.J. Mundy, G.K. Schenter, T. Laino, J. Hutter
The Journal of Physical Chemistry A 115(23), 6046-6053, ACS Publications, 2011
Surface Dynamics of Amorphous Polymers Used for High-Voltage Insulators
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(46), 13508-13512, ACS Publications, 2011
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(46), 13508-13512, ACS Publications, 2011
Molecular Motion of Amorphous Silicone Polymers
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(12), 145, ACS Publications, 2011
P.T. Shemella, T. Laino, O. Fritz, A. Curioni
The Journal of Physical Chemistry B 115(12), 145, ACS Publications, 2011
A Revisited Picture of the Mechanism of Glycerol Dehydration
T. Laino, C. Tuma, A. Curioni, E. Jochnowitz, S. Stolz
The Journal of Physical Chemistry A 115(15), 3592-3595, ACS Publications, 2011
T. Laino, C. Tuma, A. Curioni, E. Jochnowitz, S. Stolz
The Journal of Physical Chemistry A 115(15), 3592-3595, ACS Publications, 2011
Endocyclic Cleavage in Glycosides with 2, 3-trans Cyclic Protecting Groups
H. Satoh, S. Manabe, Y. Ito, H.P. Luethi, T. Laino, J. Hutter
Journal of the American Chemical Society 133(14), 5610-5619, ACS Publications, 2011
H. Satoh, S. Manabe, Y. Ito, H.P. Luethi, T. Laino, J. Hutter
Journal of the American Chemical Society 133(14), 5610-5619, ACS Publications, 2011
2010
Ab-initio simulation of molecular switch on the base of isomerization reaction
GN Shumkin, AM Popov, A. Curioni, T. Laino
Matematicheskoe Modelirovanie 22(11), 18-28, Russian Academy of Sciences, Branch of Mathematical Sciences, 2010
GN Shumkin, AM Popov, A. Curioni, T. Laino
Matematicheskoe Modelirovanie 22(11), 18-28, Russian Academy of Sciences, Branch of Mathematical Sciences, 2010
Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase
L. Bellucci, T. Laino, A. Tafi, M. Botta
Journal of Chemical Theory and Computation 6(4), 1145-1156, ACS Publications, 2010
L. Bellucci, T. Laino, A. Tafi, M. Botta
Journal of Chemical Theory and Computation 6(4), 1145-1156, ACS Publications, 2010
A multiscale modelling of naphthalocyanine-based molecular switch
GN Shumkin, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, Elsevier, 2010
GN Shumkin, M. Popov, A. Curioni, T. Laino
Procedia Computer Science 1(1), 185-192, Elsevier, 2010
A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation
CA Pignedoli, T. Laino, M. Treier, R. Fasel, D. Passerone
The European Physical Journal B-Condensed Matter and Complex Systems 75(1), 65-70, Springer, 2010
CA Pignedoli, T. Laino, M. Treier, R. Fasel, D. Passerone
The European Physical Journal B-Condensed Matter and Complex Systems 75(1), 65-70, Springer, 2010
Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes
M. Treier, C.A. Pignedoli, T. Laino, R. Rieger, K. Muellen, D. Passerone, R. Fasel
Nature Chemistry 3(1), 61-67, 2010
M. Treier, C.A. Pignedoli, T. Laino, R. Rieger, K. Muellen, D. Passerone, R. Fasel
Nature Chemistry 3(1), 61-67, 2010
2009
A QM/MM investigation of thymine dimer radical anion splitting catalyzed by DNA photolyase
F. Masson, T. Laino, U. Rothlisberger, J. Hutter
ChemPhysChem 10(2), 400-410, 2009
F. Masson, T. Laino, U. Rothlisberger, J. Hutter
ChemPhysChem 10(2), 400-410, 2009
2008
Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level"
T. Laino, J. Hutter
The Journal of Chemical Physics129, 074102, 2008
T. Laino, J. Hutter
The Journal of Chemical Physics129, 074102, 2008
Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA
F. Masson, T. Laino, I Tavernelli, U. Rothlisberger, J. Hutter
J. Am. Chem. Soc. 130(11), 3443-3450, 2008
F. Masson, T. Laino, I Tavernelli, U. Rothlisberger, J. Hutter
J. Am. Chem. Soc. 130(11), 3443-3450, 2008
2007
Migration of positively charged defects in alpha-quartz
T. Laino, D. Donadio, I.F.W. Kuo
Physical Review B 76(19), 195210, APS, 2007
T. Laino, D. Donadio, I.F.W. Kuo
Physical Review B 76(19), 195210, APS, 2007
Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory
Y.A. Mantz, F.L. Gervasio, T. Laino, M. Parrinello
The Journal of Physical Chemistry A 111(1), 105-112, ACS Publications, 2007
Y.A. Mantz, F.L. Gervasio, T. Laino, M. Parrinello
The Journal of Physical Chemistry A 111(1), 105-112, ACS Publications, 2007
QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis
C.L. Stanton, I.F.W. Kuo, C.J. Mundy, T. Laino, K.N. Houk
The Journal of Physical Chemistry B 111(43), 12573-12581, ACS Publications, 2007
C.L. Stanton, I.F.W. Kuo, C.J. Mundy, T. Laino, K.N. Houk
The Journal of Physical Chemistry B 111(43), 12573-12581, ACS Publications, 2007
Solvent effects on charge spatial extent in DNA and implications for transfer
Y.A. Mantz, F.L. Gervasio, T. Laino, M. Parrinello
Physical Review Letters 99(5), 58104, APS, 2007
Y.A. Mantz, F.L. Gervasio, T. Laino, M. Parrinello
Physical Review Letters 99(5), 58104, APS, 2007
2006
A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica
F. Zipoli, T. Laino, A. Laio, M. Bernasconi, M. Parrinello
The Journal of Chemical Physics124, 154707, 2006
F. Zipoli, T. Laino, A. Laio, M. Bernasconi, M. Parrinello
The Journal of Chemical Physics124, 154707, 2006
An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations
T. Laino, F. Mohamed, A. Laio, M. Parrinello
Journal of Chemical Theory and Computation 2(5), 1370-1378, ACS Publications, 2006
T. Laino, F. Mohamed, A. Laio, M. Parrinello
Journal of Chemical Theory and Computation 2(5), 1370-1378, ACS Publications, 2006
2005
Exploring conical intersection spaces using pseudo-dynamics and band optimization: a novel strategy
D. Passerone, T. Laino
Computer Physics Communications 169(1), 305-308, Elsevier, 2005
D. Passerone, T. Laino
Computer Physics Communications 169(1), 305-308, Elsevier, 2005
Photodissociation dynamics of chlorine peroxide adsorbed on ice
S. Inglese, G. Granucci, T. Laino, M. Persico
The Journal of Physical Chemistry B 109(16), 7941-7947, ACS Publications, 2005
S. Inglese, G. Granucci, T. Laino, M. Persico
The Journal of Physical Chemistry B 109(16), 7941-7947, ACS Publications, 2005
An efficient real space multigrid QM/MM electrostatic coupling
T. Laino, F. Mohamed, A. Laio, M. Parrinello
Journal of Chemical Theory and Computation 1(6), 1176-1184, ACS Publications, 2005
T. Laino, F. Mohamed, A. Laio, M. Parrinello
Journal of Chemical Theory and Computation 1(6), 1176-1184, ACS Publications, 2005
2004
Pseudo-dynamics and band optimizations: shedding light into conical intersection seams
T. Laino, D. Passerone
Chemical Physics Letters 389(1), 1-6, Elsevier, 2004
T. Laino, D. Passerone
Chemical Physics Letters 389(1), 1-6, Elsevier, 2004
QM/MM connection atoms for the multistate treatment of organic and biological molecules
A. Toniolo, C. Ciminelli, G. Granucci, T. Laino, M. Persico
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 111(2), 270-279, Springer, 2004
A. Toniolo, C. Ciminelli, G. Granucci, T. Laino, M. Persico
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 111(2), 270-279, Springer, 2004
Relationship between structure and optical properties in green fluorescent proteins: a quantum mechanical study of the chromophore environment
T. Laino, R. Nifosi, V. Tozzini
Chemical Physics 298(1), 17-28, Elsevier, 2004
T. Laino, R. Nifosi, V. Tozzini
Chemical Physics 298(1), 17-28, Elsevier, 2004
2003
Semiclassical simulation of photochemical reactions in condensed phase
M. Persico, G. Granucci, S. Inglese, T. Laino, A. Toniolo
Journal of Molecular Structure: THEOCHEM 621(1-2), 119-126, Elsevier, 2003
M. Persico, G. Granucci, S. Inglese, T. Laino, A. Toniolo
Journal of Molecular Structure: THEOCHEM 621(1-2), 119-126, Elsevier, 2003
Year Unknown
High-Energy Density Batteries: Understanding and Designing Materials
Laino, Teodoro and Curioni, Alessandro
zurich.ibm.com, 0
Laino, Teodoro and Curioni, Alessandro
zurich.ibm.com, 0