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E A Engel
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Cited by
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Ab initio thermodynamics of liquid and solid water
B Cheng, EA Engel, J Behler, C Dellago, M Ceriotti
Proceedings of the National Academy of Sciences 116 (4), 1110-1115, 2019
2782019
Ab initio thermodynamics of liquid and solid water
B Cheng, EA Engel, J Behler, C Dellago, M Ceriotti
Proceedings of the National Academy of Sciences 116 (4), 1110-1115, 2019
2782019
APS Members
FB Kugler, J von Delft, EA Engel, Y Li, RJ Needs, AJ Parker, K Jeong, ...
Sign 7 (8), 9, 0
76*
Mapping uncharted territory in ice from zeolite networks to ice structures
EA Engel, A Anelli, M Ceriotti, CJ Pickard, RJ Needs
Nature communications 9 (1), 2173, 2018
732018
Uncertainty estimation for molecular dynamics and sampling
G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti
The Journal of Chemical Physics 154 (7), 074102, 2021
722021
Uncertainty estimation for molecular dynamics and sampling
G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel
The Journal of Chemical Physics 154 (7), 074102, 2021
722021
Liquid water contains the building blocks of diverse ice phases
B Monserrat, JG Brandenburg, EA Engel, B Cheng
Nature communications 11 (1), 1-8, 2020
712020
Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice
EA Engel, B Monserrat, RJ Needs
Physical Review X 5 (2), 021033, 2015
702015
Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling
B Monserrat, EA Engel, RJ Needs
Physical Review B 92 (14), 140302, 2015
552015
A Bayesian approach to NMR crystal structure determination
EA Engel, A Anelli, A Hofstetter, F Paruzzo, L Emsley, M Ceriotti
Physical Chemistry Chemical Physics 21 (42), 23385-23400, 2019
512019
Assessment of Approximate Methods for Anharmonic Free Energies
V Kapil, E Engel, M Rossi, M Ceriotti
Journal of chemical theory and computation 15 (11), 5845-5857, 2019
482019
Generalized convex hull construction for materials discovery
A Anelli, EA Engel, CJ Pickard, M Ceriotti
Physical Review Materials 2 (10), 103804, 2018
452018
A complete description of thermodynamic stabilities of molecular crystals
V Kapil, EA Engel
Proceedings of the National Academy of Sciences 119 (6), 2022
342022
Improving Sample and Feature Selection with Principal Covariates Regression
RK Cersonsky, BA Helfrecht, EA Engel, M Ceriotti
arXiv preprint arXiv:2012.12253, 2020
342020
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
EA Engel, B Monserrat, RJ Needs
The Journal of chemical physics 143 (24), 244708, 2015
252015
A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids
M Cordova, EA Engel, A Stefaniuk, F Paruzzo, A Hofstetter, M Ceriotti, ...
The Journal of Physical Chemistry C, 2022
192022
Phonon-induced localization of excitons in molecular crystals from first principles
AM Alvertis, JB Haber, EA Engel, S Sharifzadeh, JB Neaton
arXiv preprint arXiv:2301.11944, 2023
182023
Importance of vibrational anharmonicity for electron-phonon coupling in molecular crystals
AM Alvertis, EA Engel
Physical Review B 105 (18), L180301, 2022
152022
The importance of nuclear quantum effects for NMR crystallography
EA Engel, V Kapil, M Ceriotti
arXiv preprint arXiv:2106.14171, 2021
112021
Vibrational effects on surface energies and band gaps in hexagonal and cubic ice
EA Engel, B Monserrat, RJ Needs
The Journal of chemical physics 145 (4), 044703, 2016
112016
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Articles 1–20