Teodoro Laino
Teodoro Laino
IBM Research Zurich
Verifierad e-postadress på zurich.ibm.com - Startsida
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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
3462011
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
1942005
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
1442006
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
1032014
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
1012004
" 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
1002017
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
722012
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
722009
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
652011
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
652008
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
612012
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
60*2019
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
582007
Solvent effects on charge spatial extent in DNA and implications for transfer
YA Mantz, FL Gervasio, T Laino, M Parrinello
Physical review letters 99 (5), 058104, 2007
572007
Endocyclic Cleavage in Glycosides with 2,3-trans Cyclic Protecting Groups
H Satoh, S Manabe, Y Ito, HP Lüthi, T Laino, J Hutter
Journal of the American Chemical Society 133 (14), 5610-5619, 2011
512011
Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory
YA Mantz, FL Gervasio, T Laino, M Parrinello
The Journal of Physical Chemistry A 111 (1), 105-112, 2007
492007
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
L Mones, A Jones, AW Götz, T Laino, RC Walker, B Leimkuhler, G Csányi, ...
Journal of computational chemistry 36 (9), 633-648, 2015
452015
Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level”[J. Chem. Phys. 119, 7471 (2003)]
T Laino, J Hutter
The Journal of chemical physics 129 (7), 074102, 2008
422008
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, 2003
412003
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, 2013
352013
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Artiklar 1–20