Electronic spectra from TDDFT and machine learning in chemical space

Many Molecular Properties from One Kernel in Chemical Space

(2015) Raghunathan Ramakrishnan et al.   CHIMIA

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

(2015) O. Anatole von Lilienfeld et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electronic spectra from TDDFT and machine learning in chemical space

(2015) Raghunathan Ramakrishnan et al.   JOURNAL OF CHEMICAL PHYSICS

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

(2014) Piero Gasparotto et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

(2014) Dániel Kánnár et al.   Journal of Chemical Theory and Computation

Excited-State Dynamics of Isolated and Microsolvated Cinnamate-Based UV-B Sunscreens

(2014) Eric M. M. Tan et al.   Journal of Physical Chemistry Letters

Design strategies of metal free-organic sensitizers for dye sensitized solar cells: Role of donor and acceptor monomers

(2014) Chieh-Yu Tseng et al.   ORGANIC ELECTRONICS

Modeling electronic quantum transport with machine learning

(2014) Alejandro Lopez-Bezanilla et al.   PHYSICAL REVIEW B

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

(2014) Louis-François Arsenault et al.   PHYSICAL REVIEW B

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

(2014) K. T. Schütt et al.   PHYSICAL REVIEW B

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

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

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

Computing: A vision for data science

(2013) Chris A. Mattmann   NATURE

The big challenges of big data

(2013) Vivien Marx   NATURE

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Relaxed active space: Fixing tailored-CC with high order coupled cluster. I

(2012) Anna Melnichuk et al.   JOURNAL OF CHEMICAL PHYSICS

Entangled trajectory molecular dynamics in multidimensional systems: Two-dimensional quantum tunneling through the Eckart barrier

(2012) Craig C. Martens   JOURNAL OF CHEMICAL PHYSICS

Optimizing transition states via kernel-based machine learning

(2012) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Energy Transfer Tunes Phosphorescent Color of Single-Dopant White OLEDs

(2011) Juan Han et al.   CHEMISTRY-A EUROPEAN JOURNAL

Correlated electron dynamics with time-dependent quantum Monte Carlo: Three-dimensional helium

(2011) Ivan P. Christov   JOURNAL OF CHEMICAL PHYSICS

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kernel density estimation via diffusion

(2010) Z. I. Botev et al.   ANNALS OF STATISTICS

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues

(2010) Mariachiara Pastore et al.   Journal of Physical Chemistry C

Using Molecular Similarity to Develop Reliable Models of Chemical Reactions in Complex Environments

(2009) Volkan Ediz et al.   Journal of Chemical Theory and Computation

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis

(2008) Matthias M. N. Wolf et al.   JOURNAL OF PHYSICAL CHEMISTRY B