Anatole von Lilienfeld, O. : rechercher sur Z-Library

Schultz, Peter A, von Lilienfeld, O Anatole

Année:

2019

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2019

Simple intrinsic defects in gallium arsenide

Journal:

Modelling and Simulation in Materials Science and Engineering

Année:

2009

Langue:

english

Fichier:

PDF, 548 KB

english, 2009

[Lecture Notes in Physics] Machine Learning Meets Quantum Physics Volume 968 ||

SchÃ¼tt, Kristof T., Chmiela, Stefan, von Lilienfeld, O. Anatole, Tkatchenko, Alexandre, Tsuda, Koji, MÃ¼ller, Klaus-Robert

Année:

2020

Fichier:

PDF, 16.80 MB

2020

Translation of Walter Noll’s “Derivation of

Richard B. Lehoucq, Anatole Von Lilienfeld-Toal

Journal:

Journal of Elasticity

Année:

2010

Langue:

english

Fichier:

PDF, 497 KB

english, 2010

Exploring chemical compound space with quantum-based machine learning

von Lilienfeld, O. Anatole, MÃ¼ller, Klaus-Robert, Tkatchenko, Alexandre

Journal:

Nature Reviews Chemistry

Année:

2020

Fichier:

PDF, 2.95 MB

2020

Molecular grand-canonical ensemble density functional theory and exploration of chemical space

von Lilienfeld, O. Anatole, Tuckerman, Mark E.

Journal:

Lopez-Bezanilla, Alejandro, von Lilienfeld, O. Anatole

Année:

2006

Langue:

english

Fichier:

PDF, 560 KB

english, 2006

Modeling electronic quantum transport with machine learning

Journal:

Al-Hamdani, Yasmine S., Alfè, Dario, von Lilienfeld, O. Anatole, Michaelides, Angelos

Année:

2014

Langue:

english

Fichier:

PDF, 1006 KB

english, 2014

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Journal:

Lilienfeld, O. Anatole von

Année:

2014

Langue:

english

Fichier:

PDF, 840 KB

english, 2014

Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 120 KB

english, 2013

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

von Lilienfeld, O. Anatole, Ramakrishnan, Raghunathan, Rupp, Matthias, Knoll, Aaron

Journal:

International Journal of Quantum Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 586 KB

english, 2015

Crystal structure representations for machine learning models of formation energies

Faber, Felix, Lindmaa, Alexander, von Lilienfeld, O. Anatole, Armiento, Rickard

Journal:

International Journal of Quantum Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 502 KB

english, 2015

Fast and accurate predictions of covalent bonds in chemical space

Chang, K. Y. Samuel, Fias, Stijn, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Journal:

Ramakrishnan, Raghunathan, Hartmann, Mia, Tapavicza, Enrico, von Lilienfeld, O. Anatole

Année:

2016

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2016

Electronic spectra from TDDFT and machine learning in chemical space

Journal:

Browning, Nicholas J., Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole, Roethlisberger, Ursula

Année:

2015

Langue:

english

Fichier:

PDF, 620 KB

english, 2015

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Journal:

The Journal of Physical Chemistry Letters

Année:

2017

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2017

Prediction errors of molecular machine learning models lower than hybrid DFT error

Faber, Felix A, Hutchison, Luke, Huang, Bing, Gilmer, Justin, Schoenholz, Samuel S, Dahl, George E, Vinyals, Oriol, Kearnes, Steven, Riley, Patrick F, von Lilienfeld, O. Anatole

Journal:

Collins, Christopher R., Gordon, Geoffrey J., von Lilienfeld, O. Anatole, Yaron, David J.

Année:

2017

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2017

Constant size descriptors for accurate machine learning models of molecular properties

Journal:

Tahchieva, Diana N., Bakowies, Dirk, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Année:

2018

Langue:

english

Fichier:

PDF, 676 KB

english, 2018

Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations

Journal:

Fias, Stijn, Chang, Samuel, von Lilienfeld, O. Anatole

Année:

2018

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2018

Alchemical Normal Modes Unify Chemical Space

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2018

Rapid and accurate molecular deprotonation energies from quantum alchemy

von Rudorff, Guido Falk, von Lilienfeld, Anatole

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Langue:

english

Fichier:

PDF, 1.99 MB

english, 2020

Neural networks and kernel ridge regression for excited states dynamics of CH 2 NH$_2^+$: From single-state to multi-state representations and multi-property machine learning models

Westermayr, Julia, Faber, Felix A, Christensen, Anders S, von Lilienfeld, O Anatole, Marquetand, Philipp

Journal:

Machine Learning: Science and Technology

Année:

2020

Fichier:

PDF, 1.18 MB

2020

ML Models of Vibrating H 2 CO: Comparing Reproducing Kernels, FCHL and PhysNet

KÃ¤ser, Silvan, Koner, Debasish, Christensen, Anders S., von Lilienfeld, O. Anatole, Meuwly, Markus

Journal:

Journal of Physical Chemistry A

Année:

2020

Fichier:

PDF, 2.77 MB

2020

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

Pérez, Alejandro, Tuckerman, Mark E., Hjalmarson, Harold P., von Lilienfeld, O. Anatole

Journal:

Journal of the American Chemical Society

Année:

2010

Langue:

english

Fichier:

PDF, 883 KB

english, 2010

Fatigue strength investigations of welded details of stiffened plate structures in steel ships

Wolfgang Fricke, Anatole von Lilienfeld-Toal, Hans Paetzold

Journal:

International Journal of Fatigue

Année:

2012

Langue:

english

Fichier:

PDF, 2.76 MB

english, 2012

Modeling of molecular atomization energies using machine learning

Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O Anatole von Lilienfeld

Journal:

Journal of Cheminformatics

Année:

2012

Langue:

english

Fichier:

PDF, 71 KB

english, 2012

Variational Particle Number Approach for Rational Compound Design

von Lilienfeld, O. Anatole, Lins, Roberto D., Rothlisberger, Ursula

Journal:

Physical Review Letters

Année:

2005

Langue:

english

Fichier:

PDF, 251 KB

english, 2005

Accurate ab initio energy gradients in chemical compound space

Anatole von Lilienfeld, O.

Journal:

Tkatchenko, Alexandre, von Lilienfeld, O. Anatole

Année:

2009

Langue:

english

Fichier:

PDF, 907 KB

english, 2009

Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory

Journal:

Anatole von Lilienfeld, O., Tkatchenko, Alexandre

Année:

2006

Langue:

english

Fichier:

PDF, 202 KB

english, 2006

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

Journal:

von Lilienfeld, O. Anatole

Année:

2010

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2010

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

Journal:

International Journal of Quantum Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 849 KB

english, 2013

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Hansen, Katja, Montavon, Grégoire, Biegler, Franziska, Fazli, Siamac, Rupp, Matthias, Scheffler, Matthias, von Lilienfeld, O. Anatole, Tkatchenko, Alexandre, Müller, Klaus-Robert

Journal:

Tkatchenko, Alexandre, von Lilienfeld, O. Anatole

Année:

2013

Langue:

english

Fichier:

PDF, 2.33 MB

english, 2013

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

Journal:

von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

Année:

2008

Langue:

english

Fichier:

PDF, 520 KB

english, 2008

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

Journal:

Physical Review Letters

Année:

2004

Langue:

english

Fichier:

PDF, 292 KB

english, 2004

Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

von Lilienfeld, O. Anatole, Schultz, Peter A.

Journal:

Montavon, Grégoire, Rupp, Matthias, Gobre, Vivekanand, Vazquez-Mayagoitia, Alvaro, Hansen, Katja, Tkatchenko, Alexandre, Müller, Klaus-Robert, Anatole von Lilienfeld, O

Année:

2008

Langue:

english

Fichier:

PDF, 141 KB

english, 2008

Machine learning of molecular electronic properties in chemical compound space

Journal:

New Journal of Physics

Année:

2013

Langue:

english

Fichier:

PDF, 6.86 MB

english, 2013

Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory

von Lilienfeld, O. Anatole, Tuckerman, M. E.

Journal:

Jayaraman, Saivenkataraman, Thompson, Aidan P., von Lilienfeld, O. Anatole, Maginn, Edward J.

Année:

2007

Langue:

english

Fichier:

PDF, 207 KB

english, 2007

Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts

Journal:

Industrial & Engineering Chemistry Research

Année:

2010

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2010

Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential

Pérez, Alejandro, von Lilienfeld, O. Anatole

Journal:

Bereau, Tristan, von Lilienfeld, O. Anatole

Année:

2011

Langue:

english

Fichier:

PDF, 1.60 MB

english, 2011

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

Journal:

Lin, I-Chun, von Lilienfeld, O. Anatole, Coutinho-Neto, Maurício D., Tavernelli, Ivano, Rothlisberger, Ursula

Année:

2014

Langue:

english

Fichier:

PDF, 959 KB

english, 2014

Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 419 KB

english, 2007

Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory

Tapavicza, Enrico, Lin, I-Chun, von Lilienfeld, O. Anatole, Tavernelli, Ivano, Coutinho-Neto, Maurício D., Rothlisberger, Ursula

Journal:

Misra, Milind, Andrienko, Denis, Baumeier, Björn, Faulon, Jean-Loup, von Lilienfeld, O. Anatole

Année:

2007

Langue:

english

Fichier:

PDF, 122 KB

english, 2007

Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

Journal:

Anatole von Lilienfeld, O., Léonard, Céline, Handy, Nicholas C., Carter, Stuart, Willeke, Martin, Quack, Martin

Année:

2011

Langue:

english

Fichier:

PDF, 1.62 MB

english, 2011

Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory

Journal:

Physical Chemistry Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 573 KB

english, 2007

Rupp et al. Reply:

Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, von Lilienfeld, O. Anatole

Journal:

Physical Review Letters

Année:

2012

Langue:

english

Fichier:

PDF, 122 KB

english, 2012

Machine learning for many-body physics: The case of the Anderson impurity model

Arsenault, Louis-François, Lopez-Bezanilla, Alejandro, von Lilienfeld, O. Anatole, Millis, Andrew J.

Journal:

Jayaraman, Saivenkataraman, Thompson, Aidan P., von Lilienfeld, O. Anatole

Année:

2014

Langue:

english

Fichier:

PDF, 1.00 MB

english, 2014

Molten salt eutectics from atomistic simulations

Journal:

Physical Review E

Année:

2011

Langue:

english

Fichier:

PDF, 312 KB

english, 2011

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

Lin, I-Chun, Coutinho-Neto, Maurício D., Felsenheimer, Camille, von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

Année:

2007

Langue:

english

Fichier:

PDF, 213 KB

english, 2007

Variational optimization of effective atom centered potentials for molecular properties

Journal: