Edgar A. Engel

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All published works

Action	Title	Year	Authors
+ PDF Chat	Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles	2023	Antonios M. Alvertis Jonah B. Haber Edgar A. Engel Sahar Sharifzadeh Jeffrey B. Neaton
+	Phonon-induced localization of excitons in molecular crystals from first principles	2023	Antonios M. Alvertis Jonah B. Haber Edgar A. Engel Sahar Sharifzadeh Jeffrey B. Neaton
+	A complete description of thermodynamic stabilities of molecular crystals	2022	Venkat Kapil Edgar A. Engel
+	A data-driven interpretation of the stability of molecular crystals	2022	Rose K. Cersonsky Maria Pakhnova Edgar A. Engel Michele Ceriotti
+ PDF Chat	Importance of Nuclear Quantum Effects for NMR Crystallography	2021	Edgar A. Engel Venkat Kapil Michele Ceriotti
+	The importance of nuclear quantum effects for NMR crystallography	2021	Edgar A. Engel Venkat Kapil Michele Ceriotti
+ PDF Chat	Improving sample and feature selection with principal covariates regression	2021	Rose K. Cersonsky Benjamin A. Helfrecht Edgar A. Engel Sergei Kliavinek Michele Ceriotti
+ PDF Chat	Uncertainty estimation for molecular dynamics and sampling	2021	Giulio Imbalzano Yong‐Bin Zhuang Venkat Kapil Kevin Rossi Edgar A. Engel Federico Grasselli Michele Ceriotti
+	Improving Sample and Feature Selection with Principal Covariates Regression	2020	Rose K. Cersonsky Benjamin A. Helfrecht Edgar A. Engel Michele Ceriotti
+	Uncertainty estimation by committee models for molecular dynamics and thermodynamic averages.	2020	Giulio Imbalzano Yongbin Zhuang Venkat Kapil Kevin Rossi Edgar A. Engel Federico Grasselli Michele Ceriotti
+	Extracting ice phases from liquid water: why a machine-learning water model generalizes so well	2020	Bartomeu Monserrat Jan Gerit Brandenburg Edgar A. Engel Bingqing Cheng
+	Improving Sample and Feature Selection with Principal Covariates Regression	2020	Rose K. Cersonsky Benjamin A. Helfrecht Edgar A. Engel Michele Ceriotti
+ PDF Chat	Assessment of Approximate Methods for Anharmonic Free Energies	2019	Venkat Kapil Edgar A. Engel Mariana Rossi Michele Ceriotti
+	An Assessment of Approximate Methods for Anharmonic Free Energies	2019	Venkat Kapil Edgar A. Engel Mariana Rossi Michele Ceriotti
+	Ab initio thermodynamics of liquid and solid water	2019	Bingqing Cheng Edgar A. Engel Jörg Behler Christoph Dellago Michele Ceriotti
+ PDF Chat	A Bayesian approach to NMR crystal structure determination	2019	Edgar A. Engel Andrea Anelli Albert Hofstetter Federico M. Paruzzo Lyndon Emsley Michele Ceriotti
+	An Assessment of Approximate Methods for Anharmonic Free Energies	2019	Venkat Kapil Edgar A. Engel Mariana Rossi Michele Ceriotti
+ PDF Chat	Generalized convex hull construction for materials discovery	2018	Andrea Anelli Edgar A. Engel Chris J. Pickard Michele Ceriotti
+ PDF Chat	Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice	2015	Edgar A. Engel Bartomeu Monserrat R. J. Needs
+ PDF Chat	Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling	2015	Bartomeu Monserrat Edgar A. Engel R. J. Needs
+ PDF Chat	Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice	2015	Edgar A. Engel Bartomeu Monserrat R. J. Needs

Common Coauthors

Coauthor	Papers Together
Michele Ceriotti	14
Venkat Kapil	8
Bartomeu Monserrat	4
Rose K. Cersonsky	4
Benjamin A. Helfrecht	3
Mariana Rossi	3
R. J. Needs	3
Jeffrey B. Neaton	2
Andrea Anelli	2
Federico Grasselli	2
Jonah B. Haber	2
Bingqing Cheng	2
Sahar Sharifzadeh	2
Antonios M. Alvertis	2
Giulio Imbalzano	2
Kevin Rossi	2
Albert Hofstetter	1
Sergei Kliavinek	1
Yong‐Bin Zhuang	1
Jan Gerit Brandenburg	1
Christoph Dellago	1
Federico M. Paruzzo	1
Chris J. Pickard	1
Maria Pakhnova	1
Yongbin Zhuang	1
Lyndon Emsley	1
Jörg Behler	1

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+	i-PI 2.0: A universal force engine for advanced molecular simulations	2018	Venkat Kapil Mariana Rossi Ondřej Maršálek Riccardo Petraglia Yair Litman Thomas Spura Bingqing Cheng Alice Cuzzocrea Robert H. Meißner David M. Wilkins	7
+	Ab initio thermodynamics of liquid and solid water	2019	Bingqing Cheng Edgar A. Engel Jörg Behler Christoph Dellago Michele Ceriotti	7
+ PDF Chat	Fast and Accurate Uncertainty Estimation in Chemical Machine Learning	2019	Félix Musil Michael J. Willatt Mikhail Langovoy Michele Ceriotti	6
+ PDF Chat	Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol	2016	Mariana Rossi Piero Gasparotto Michele Ceriotti	6
+ PDF Chat	Chemical shifts in molecular solids by machine learning	2018	Federico M. Paruzzo Albert Hofstetter Félix Musil Sandip De Michele Ceriotti Lyndon Emsley	5
+ PDF Chat	Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress	2013	Bartomeu Monserrat N. D. Drummond R. J. Needs	5
+ PDF Chat	Fast and accurate quantum Monte Carlo for molecular crystals	2018	Andrea Zen Jan Gerit Brandenburg Jiří Klimeš Alexandre Tkatchenko Dario Alfè Angelos Michaelides	5
+	A complete description of thermodynamic stabilities of molecular crystals	2022	Venkat Kapil Edgar A. Engel	4
+ PDF Chat	High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor	2015	Ion Errea Matteo Calandra Chris J. Pickard J. Nelson R. J. Needs Yinwei Li Hanyu Liu Yunwei Zhang Yanming Ma Francesco Mauri	4
+ PDF Chat	Quantum path integral simulation of isotope effects in the melting temperature of ice Ih	2010	Rafael Ramı́rez Carlos P. Herrero	4
+ PDF Chat	Machine learning unifies the modeling of materials and molecules	2017	Albert P. Bartók Sandip De Carl Poelking Noam Bernstein James R. Kermode Gábor Cśanyi Michele Ceriotti	4
+	Thermal expansion in dispersion-bound molecular crystals	2018	Hsin-Yu Ko Robert A. DiStasio Biswajit Santra Roberto Car	4
+ PDF Chat	Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study	2014	Sam Azadi Bartomeu Monserrat W. M. C. Foulkes R. J. Needs	4
+ PDF Chat	Machine learning based interatomic potential for amorphous carbon	2017	Volker L. Deringer Gábor Cśanyi	4
+ PDF Chat	QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials	2009	Paolo Giannozzi Stefano Baroni Nicola Bonini Matteo Calandra Roberto Car Carlo Cavazzoni Davide Ceresoli G. Chiarotti Matteo Cococcioni Ismaïla Dabo	4
+ PDF Chat	Assessment of Approximate Methods for Anharmonic Free Energies	2019	Venkat Kapil Edgar A. Engel Mariana Rossi Michele Ceriotti	4
+ PDF Chat	Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple	2014	Bartomeu Monserrat R. J. Needs Chris J. Pickard	4
+ PDF Chat	Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit	2018	Thomas Gruber Ke Liao Theodoros Tsatsoulis Felix Hummel Andreas Grüneis	4
+ PDF Chat	Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons	2010	Albert P. Bartók M. C. Payne Risi Kondor Gábor Cśanyi	4
+ PDF Chat	High order path integrals made easy	2016	Venkat Kapil Jörg Behler Michele Ceriotti	3
+ PDF Chat	Unified theory of electron–phonon renormalization and phonon-assisted optical absorption	2014	Christopher E. Patrick Feliciano Giustino	3
+ PDF Chat	Long-range correlation energy calculated from coupled atomic response functions	2014	Alberto Ambrosetti Anthony M. Reilly Robert A. DiStasio Alexandre Tkatchenko	3
+	Nuclear quantum effects enter the mainstream	2018	Thomas E. Markland Michele Ceriotti	3
+ PDF Chat	Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids	2018	Bingqing Cheng Michele Ceriotti	3
+ PDF Chat	Reliable and practical computational description of molecular crystal polymorphs	2019	Johannes Hoja Hsin-Yu Ko Marcus A. Neumann Roberto Car Robert A. DiStasio Alexandre Tkatchenko	3
+ PDF Chat	Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice	2015	Edgar A. Engel Bartomeu Monserrat R. J. Needs	3
+ PDF Chat	Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects	2015	Mariana Rossi Wei Fang Angelos Michaelides	3
+ PDF Chat	Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations	2019	Venkat Kapil Jelle Wieme Steven Vandenbrande Aran Lamaire Véronique Van Speybroeck Michele Ceriotti	3
+ PDF Chat	Uncertainty estimation for molecular dynamics and sampling	2021	Giulio Imbalzano Yong‐Bin Zhuang Venkat Kapil Kevin Rossi Edgar A. Engel Federico Grasselli Michele Ceriotti	3
+ PDF Chat	Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials	2018	Giulio Imbalzano Andrea Anelli Daniele Giofré Sinja Klees Jörg Behler Michele Ceriotti	3
+ PDF Chat	A Bayesian approach to NMR crystal structure determination	2019	Edgar A. Engel Andrea Anelli Albert Hofstetter Federico M. Paruzzo Lyndon Emsley Michele Ceriotti	3
+ PDF Chat	Efficient methods and practical guidelines for simulating isotope effects	2013	Michele Ceriotti Thomas E. Markland	3
+ PDF Chat	Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference	2019	Ryosuke Jinnouchi Jonathan Lahnsteiner Ferenc Karsai Georg Kresse Menno Bokdam	3
+ PDF Chat	All-electron magnetic response with pseudopotentials: NMR chemical shifts	2001	Chris J. Pickard Francesco Mauri	3
+ PDF Chat	Ice structures, patterns, and processes: A view across the icefields	2012	Thorsten Bartels‐Rausch Vance Bergeron Julyan H. E. Cartwright Rafael Escribano John Finney Hinrich Grothe P. J. Gutiérrez Jari Haapala W. F. Kuhs Jan B. C. Pettersson	3
+ PDF Chat	Anomalous Nuclear Quantum Effects in Ice	2012	Betül Pamuk José M. Soler Rafael Ramı́rez Carlos P. Herrero Peter W. Stephens Philip B. Allen Mariví Fernández-Serra	2
+ PDF Chat	Electron-Phonon Coupling and the Metallization of Solid Helium at Terapascal Pressures	2014	Bartomeu Monserrat N. D. Drummond Chris J. Pickard R. J. Needs	2
+ PDF Chat	Diffusion quantum Monte Carlo calculations of the excited states of silicon	1998	Andrew Williamson Randolph Q. Hood R. J. Needs G. Rajagopal	2
+ PDF Chat	Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation	2018	Lorenzo Monacelli Ion Errea Matteo Calandra Francesco Mauri	2
+	Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach	2015	Raghunathan Ramakrishnan Pavlo O. Dral Matthias Rupp O. Anatole von Lilienfeld	2
+ PDF Chat	High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects	2018	Raffaello Bianco Ion Errea Matteo Calandra Francesco Mauri	2
+ PDF Chat	First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds	2013	Ion Errea Matteo Calandra Francesco Mauri	2
+ PDF Chat	Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals	2019	Nathaniel Raimbault Vishikh Athavale Mariana Rossi	2
+ PDF Chat	How van der Waals interactions determine the unique properties of water	2016	Tobias Morawietz Andreas Singraber Christoph Dellago Jörg Behler	2
+	Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs	2016	Wei Fang Ji Chen Mariana Rossi Yexin Feng Xin-Zheng Li Angelos Michaelides	2
+ PDF Chat	Comparing molecules and solids across structural and alchemical space	2016	Sandip De Albert P. Bartók Gábor Cśanyi Michele Ceriotti	2
+ PDF Chat	Anharmonic effects in the optical and acoustic bending modes of graphene	2016	Rafael Ramı́rez Enrique Chacón Carlos P. Herrero	2
+ PDF Chat	Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation	2017	Raffaello Bianco Ion Errea Lorenzo Paulatto Matteo Calandra Francesco Mauri	2
+ PDF Chat	Electronic structure calculations with dynamical mean-field theory	2006	Gabriel Kotliar Sergey Y. Savrasov Kristjan Haule V. S. Oudovenko Olivier Parcollet Chris A. Marianetti	2
+ PDF Chat	Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling	2015	Bartomeu Monserrat Edgar A. Engel R. J. Needs	2