Articles with public access mandates - E A EngelLearn more
Not available anywhere: 2
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
Mandates: UK Engineering and Physical Sciences Research Council
Spatially resolved proton momentum distributions in KDP from first-principles
EA Engel
The Journal of Chemical Physics 148 (14), 144708, 2018
Mandates: UK Engineering and Physical Sciences Research Council
Available somewhere: 21
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
Mandates: Swiss National Science Foundation, Austrian Science Fund, German Research …
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
Mandates: Swiss National Science Foundation, UK Engineering and Physical Sciences …
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
Mandates: Swiss National Science Foundation
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
Mandates: UK Engineering and Physical Sciences Research Council, European Commission …
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
Mandates: UK Engineering and Physical Sciences Research Council
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
Mandates: Swiss National Science Foundation, European Commission
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
Mandates: Swiss National Science Foundation, European Commission
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
Mandates: UK Engineering and Physical Sciences Research Council
A complete description of thermodynamic stabilities of molecular crystals
V Kapil, EA Engel
Proceedings of the National Academy of Sciences 119 (6), 2022
Mandates: Swiss National Science Foundation
Generalized convex hull construction for materials discovery
A Anelli, EA Engel, CJ Pickard, M Ceriotti
Physical Review Materials 2 (10), 103804, 2018
Mandates: European Commission, Royal Society UK
Improving Sample and Feature Selection with Principal Covariates Regression
RK Cersonsky, BA Helfrecht, EA Engel, M Ceriotti
arXiv preprint arXiv:2012.12253, 2020
Mandates: European Commission
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
Mandates: Swiss National Science Foundation
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
Mandates: US National Science Foundation, US Department of Energy
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
Mandates: UK Engineering and Physical Sciences Research Council
Importance of vibrational anharmonicity for electron-phonon coupling in molecular crystals
AM Alvertis, EA Engel
Physical Review B 105 (18), L180301, 2022
Mandates: UK Engineering and Physical Sciences Research Council
The importance of nuclear quantum effects for NMR crystallography
EA Engel, V Kapil, M Ceriotti
arXiv preprint arXiv:2106.14171, 2021
Mandates: Swiss National Science Foundation
Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides
R Fabregat, A Fabrizio, EA Engel, B Meyer, V Juraskova, M Ceriotti, ...
Journal of Chemical Theory and Computation, 2022
Mandates: Swiss National Science Foundation, European Commission
A data-driven interpretation of the stability of organic molecular crystals
RK Cersonsky, M Pakhnova, EA Engel, M Ceriotti
Chemical Science, 2023
Mandates: European Commission
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