E A Engel
Title
Cited by
Cited by
Year
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
1542019
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
1542019
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
632015
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
502018
APS Members
FB Kugler, J von Delft, EA Engel, Y Li, RJ Needs, AJ Parker, K Jeong, ...
Sign 7 (8), 9, 0
47*
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
442015
Generalized convex hull construction for materials discovery
A Anelli, EA Engel, CJ Pickard, M Ceriotti
Physical Review Materials 2 (10), 103804, 2018
292018
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
272019
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
232019
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
202015
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
192020
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
162021
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
162021
Improving Sample and Feature Selection with Principal Covariates Regression
RK Cersonsky, BA Helfrecht, EA Engel, M Ceriotti
arXiv preprint arXiv:2012.12253, 2020
92020
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
92016
Uncertainty estimation by committee models for molecular dynamics and thermodynamic averages
G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti
arXiv preprint arXiv:2011.08828, 2020
32020
Spatially resolved proton momentum distributions in KDP from first-principles
EA Engel
The Journal of Chemical Physics 148 (14), 144708, 2018
32018
First-principles momentum distributions and vibrationally corrected permittivities of hexagonal and cubic ice
EA Engel, Y Li, RJ Needs
Physical Review B 97 (5), 054312, 2018
32018
A complete description of thermodynamic stabilities of molecular crystals
V Kapil, EA Engel
arXiv preprint arXiv:2102.13598, 2021
22021
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
B Monserrat, JG Brandenburg, EA Engel, B Cheng
arXiv preprint arXiv:2006.13316, 2020
12020
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