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Teodoro Laino
Teodoro Laino
IBM Research Zurich
Verified email at zurich.ibm.com - Homepage
Title
Cited by
Cited by
Year
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 194103, 2020
6862020
Surface-assisted cyclodehydrogenation provides a synthetic route towards easily processable and chemically tailored nanographenes
M Treier, CA Pignedoli, T Laino, R Rieger, K Müllen, D Passerone, ...
Nature chemistry 3 (1), 61-67, 2011
4192011
Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction
P Schwaller, T Laino, T Gaudin, P Bolgar, CA Hunter, C Bekas, AA Lee
ACS central science 5 (9), 1572-1583, 2019
3612019
" Found in Translation": Predicting Outcome of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models
P Schwaller, T Gaudin, D Lanyi, C Bekas, T Laino
Chemical Science 9, 6091-6098, 2017
2612017
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, 2005
2442005
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, 2014
1782014
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, 2006
1752006
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
P Schwaller, R Petraglia, V Zullo, VH Nair, RA Haeuselmann, R Pisoni, ...
Chemical science 11 (12), 3316-3325, 2020
1382020
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, 2012
1272012
Relationship between structure and optical properties in green fluorescent proteins: a quantum mechanical study of the chromophore environment
T Laino, R Nifosı̀, V Tozzini
Chemical physics 298 (1-3), 17-28, 2004
1062004
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, 2011
842011
Transfer learning enables the molecular transformer to predict regio-and stereoselective reactions on carbohydrates
G Pesciullesi, P Schwaller, T Laino, JL Reymond
Nature communications 11 (1), 1-8, 2020
812020
Mapping the space of chemical reactions using attention-based neural networks
P Schwaller, D Probst, AC Vaucher, VH Nair, D Kreutter, T Laino, ...
Nature Machine Intelligence 3 (2), 144-152, 2021
802021
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
782009
Prediction of chemical reaction yields using deep learning
P Schwaller, AC Vaucher, T Laino, JL Reymond
Machine learning: science and technology 2 (1), 015016, 2021
762021
Automated extraction of chemical synthesis actions from experimental procedures
AC Vaucher, F Zipoli, J Geluykens, VH Nair, P Schwaller, T Laino
Nature Communications 11, 3601, 2020
752020
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
Journal of the American Chemical Society 130 (11), 3443-3450, 2008
692008
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
P Schwaller, B Hoover, JL Reymond, H Strobelt, T Laino
Science Advances 7 (15), eabe4166, 2021
66*2021
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–A European Journal 18 (12), 3510-3520, 2012
662012
QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5 ‘-monophosphate decarboxylase using two different QM regions: acceleration too small to explain …
CL Stanton, IFW Kuo, CJ Mundy, T Laino, KN Houk
The Journal of Physical Chemistry B 111 (43), 12573-12581, 2007
632007
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