Electronic structure at coarse-grained resolutions from supervised machine learning

Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

(2018) Qinghe Wu et al.   ACS Applied Materials & Interfaces

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

(2018) Thuong T. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

(2018) Kun Yao et al.   Chemical Science

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Graph-Based Approach to Systematic Molecular Coarse-Graining

(2018) Michael A. Webb et al.   Journal of Chemical Theory and Computation

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

(2017) Riccardo Alessandri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Tight binding model of conformational disorder effects on the optical absorption spectrum of polythiophenes

(2016) Joel H. Bombile et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling of Organic Light Emitting Diodes: From Molecular to Device Properties

(2015) Pascal Kordt et al.   ADVANCED FUNCTIONAL MATERIALS

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

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

Conformational Order in Aggregates of Conjugated Polymers

(2015) Nicholas E. Jackson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

25th Anniversary Article: Organic Field-Effect Transistors: The Path Beyond Amorphous Silicon

(2014) Henning Sirringhaus   ADVANCED MATERIALS

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Poly(3-hexylthiophene): synthetic methodologies and properties in bulk heterojunction solar cells

(2012) Assunta Marrocchi et al.   Energy & Environmental Science

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors

(2011) Victor Rühle et al.   Journal of Chemical Theory and Computation

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

For the Bright Future-Bulk Heterojunction Polymer Solar Cells with Power Conversion Efficiency of 7.4%

(2010) Yongye Liang et al.   ADVANCED MATERIALS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure−Charge Transport Relationships

(2010) Josh Vura-Weis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Modeling Charge Transport in Organic Photovoltaic Materials

(2009) Jenny Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

(2009) Victor Rühle et al.   Journal of Chemical Theory and Computation

Organic light-emitting devices (OLEDs) and OLED-based chemical and biological sensors: an overview

(2008) Joseph Shinar et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS