Comparative dataset of experimental and computational attributes of UV/vis absorption spectra

The dye-sensitized solar cell database

(2018) Vishwesh Venkatraman et al.   Journal of Cheminformatics

Auto-generated materials database of Curie and Néel temperatures via semi-supervised relationship extraction

(2018) Callum J. Court et al.   Scientific Data

Design-to-Device Approach Affords Panchromatic Co-Sensitized Solar Cells

(2018) Christopher B. Cooper et al.   Advanced Energy Materials

Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

(2017) Melaine A. Kuenemann et al.   Chemical Science

Machine-learned and codified synthesis parameters of oxide materials

(2017) Edward Kim et al.   Scientific Data

ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature

(2016) Matthew C. Swain et al.   Journal of Chemical Information and Modeling

The Harvard organic photovoltaic dataset

(2016) Steven A. Lopez et al.   Scientific Data

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

Solvent Effects on the UV–vis Absorption and Emission of Optoelectronic Coumarins: a Comparison of Three Empirical Solvatochromic Models

(2013) Xiaogang Liu et al.   Journal of Physical Chemistry C

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Freely Available Conformer Generation Methods: How Good Are They?

(2012) Jean-Paul Ebejer et al.   Journal of Chemical Information and Modeling

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

(2011) Roberto Olivares-Amaya et al.   Energy & Environmental Science

Chemical Name to Structure: OPSIN, an Open Source Solution

(2011) Daniel M. Lowe et al.   Journal of Chemical Information and Modeling

ChemicalTagger: A tool for semantic text-mining in chemistry

(2011) Lezan Hawizy et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

The ORCA program system

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

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

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