| Year |
Citation |
Score |
| 2024 |
Bustamante CM, Todorov T, Gadea ED, Tarasi F, Stella L, Horsfield A, Scherlis DA. Modeling the electroluminescence of atomic wires from quantum dynamics simulations. The Journal of Chemical Physics. 160. PMID 38828814 DOI: 10.1063/5.0201447 |
0.36 |
|
| 2023 |
Di Pino S, Perez Sirkin Y, Morzan UN, Sanchez VM, Hassanali A, Scherlis DA. Water Self-Dissociation is Insensitive to Nanoscale Environments. Angewandte Chemie (International Ed. in English). e202306526. PMID 37379226 DOI: 10.1002/anie.202306526 |
0.644 |
|
| 2023 |
Bustamante CM, Gadea ED, Todorov TN, Horsfield A, Stella L, Scherlis DA. Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches. The Journal of Chemical Physics. 158: 144104. PMID 37061497 DOI: 10.1063/5.0142094 |
0.316 |
|
| 2021 |
Corti HR, Appignanesi GA, Barbosa MC, Bordin JR, Calero C, Camisasca G, Elola MD, Franzese G, Gallo P, Hassanali A, Huang K, Laria D, Menéndez CA, de Oca JMM, Longinotti MP, ... ... Scherlis D, et al. Structure and dynamics of nanoconfined water and aqueous solutions. The European Physical Journal. E, Soft Matter. 44: 136. PMID 34779954 DOI: 10.1140/epje/s10189-021-00136-4 |
0.308 |
|
| 2021 |
Bustamante CM, Gadea ED, Horsfield A, Todorov TN, González Lebrero MC, Scherlis DA. Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics. Physical Review Letters. 126: 087401. PMID 33709735 DOI: 10.1103/PhysRevLett.126.087401 |
0.365 |
|
| 2020 |
Bustamante CM, Todorov TN, Sánchez CG, Horsfield A, Scherlis DA. A simple approximation to the electron-phonon interaction in population dynamics. The Journal of Chemical Physics. 153: 234108. PMID 33353325 DOI: 10.1063/5.0031766 |
0.374 |
|
| 2020 |
Pedron FN, Issoglio F, Estrin DA, Scherlis DA. Electron transfer pathways from quantum dynamics simulations. The Journal of Chemical Physics. 153: 225102. PMID 33317287 DOI: 10.1063/5.0023577 |
0.361 |
|
| 2020 |
Ramirez FF, Bustamante CM, González Lebrero MC, Scherlis DA. Transport and spectroscopy in conjugated molecules: two properties and a single rationale. Journal of Chemical Theory and Computation. PMID 32259442 DOI: 10.1021/acs.jctc.9b01122 |
0.328 |
|
| 2019 |
Bustamante CM, Ramírez FF, Sánchez CG, Scherlis DA. Multiscale approach to electron transport dynamics. The Journal of Chemical Physics. 151: 084105. PMID 31470704 DOI: 10.1063/1.5112372 |
0.389 |
|
| 2018 |
Marcolongo JP, Zeida A, Semelak JA, Foglia NO, Morzan UN, Estrin DA, González Lebrero MC, Scherlis DA. Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the Code. Frontiers in Chemistry. 6: 70. PMID 29619365 DOI: 10.3389/Fchem.2018.00070 |
0.687 |
|
| 2018 |
Morzan UN, Alonso de Armiño DJ, Foglia NO, Ramírez F, González Lebrero MC, Scherlis DA, Estrin DA. Spectroscopy in Complex Environments from QM-MM Simulations. Chemical Reviews. 118: 4071-4113. PMID 29561145 DOI: 10.1021/Acs.Chemrev.8B00026 |
0.659 |
|
| 2017 |
Morzan UN, Ramírez FF, González Lebrero MC, Scherlis DA. Electron transport in real time from first-principles. The Journal of Chemical Physics. 146: 044110. PMID 28147541 DOI: 10.1063/1.4974095 |
0.686 |
|
| 2017 |
Foglia NO, Morzan UN, Estrin DA, Scherlis DA, Gonzalez Lebrero MC. Role of Core Electrons in Quantum Dynamics Using TDDFT. Journal of Chemical Theory and Computation. 13: 77-85. PMID 27957843 DOI: 10.1021/Acs.Jctc.6B00771 |
0.682 |
|
| 2017 |
Velasco MI, Franzoni MB, Franceschini EA, Gonzalez Solveyra E, Scherlis D, Acosta RH, Soler-Illia GJAA. Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations The Journal of Physical Chemistry C. 121: 7533-7541. DOI: 10.1021/Acs.Jpcc.6B12511 |
0.413 |
|
| 2016 |
Marcolongo JP, Morzan UN, Zeida A, Scherlis DA, Olabe JA. Nitrosodisulfide [SNO] (perthionitrite) is a true intermediate during the "cross-talk" of nitrosyl and sulfide. Physical Chemistry Chemical Physics : Pccp. 18: 30047-30052. PMID 27774554 DOI: 10.1039/C6Cp06314D |
0.648 |
|
| 2016 |
Hunt D, Sanchez VM, Scherlis DA. A quantum-mechanics molecular-mechanics scheme for extended systems. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 335201. PMID 27352028 DOI: 10.1088/0953-8984/28/33/335201 |
0.403 |
|
| 2014 |
Morzan UN, Ramírez FF, Oviedo MB, Sánchez CG, Scherlis DA, Lebrero MC. Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework. The Journal of Chemical Physics. 140: 164105. PMID 24784251 DOI: 10.1063/1.4871688 |
0.709 |
|
| 2014 |
Factorovich MH, Molinero V, Scherlis DA. A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems. The Journal of Chemical Physics. 140: 064111. PMID 24527904 DOI: 10.1063/1.4865137 |
0.302 |
|
| 2013 |
Méndez De Leo LP, de la Llave E, Scherlis D, Williams FJ. Molecular and electronic structure of electroactive self-assembled monolayers. The Journal of Chemical Physics. 138: 114707. PMID 23534653 DOI: 10.1063/1.4795575 |
0.351 |
|
| 2006 |
Bikiel DE, Boechi L, Capece L, Crespo A, De Biase PM, Di Lella S, González Lebrero MC, Martí MA, Nadra AD, Perissinotti LL, Scherlis DA, Estrin DA. Modeling heme proteins using atomistic simulations Physical Chemistry Chemical Physics. 8: 5611-5628. PMID 17149482 DOI: 10.1039/B611741B |
0.334 |
|
| 2006 |
Scherlis DA, Fattebert JL, Gygi F, Cococcioni M, Marzari N. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. The Journal of Chemical Physics. 124: 74103. PMID 16497026 DOI: 10.1063/1.2168456 |
0.335 |
|
| 2003 |
Crespo A, Scherlis DA, Martí MA, Ordejón P, Roitberg AE, Estrin DA. A DFT-based QM-MM approach designed for the treatment of large molecular systems: Application to chorismate mutase Journal of Physical Chemistry B. 107: 13728-13736. DOI: 10.1021/Jp036236H |
0.332 |
|
| 1997 |
Rodríguez J, Scherlis D, Estrin D, Aramendía PF, Negri RM. AM1 Study of the Ground and Excited State Potential Energy Surfaces of Symmetric Carbocyanines The Journal of Physical Chemistry A. 101: 6998-7006. DOI: 10.1021/Jp9713569 |
0.323 |
|
| Show low-probability matches. |