A de novo strategy for predictive crystal engineering to tune excitonic coupling

Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer

(2018) Nicholas J. Hestand et al.   CHEMICAL REVIEWS

Crystal structure prediction is changing from basic science to applied technology

(2018) Jonas Nyman et al.   FARADAY DISCUSSIONS

Crystal structure prediction is changing from basic science to applied technology

(2018) Jonas Nyman et al.   FARADAY DISCUSSIONS

Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks

(2018) Niklas Keller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations

(2017) Leela S. Dodda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture

(2017) Song Li et al.   Journal of Physical Chemistry Letters

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Ultrafast rotation in an amphidynamic crystalline metal organic framework

(2017) Cortnie S. Vogelsberg et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Switching between H- and J-type electronic coupling in single conjugated polymer aggregates

(2017) Theresa Eder et al.   Nature Communications

H-bonding directed programmed supramolecular assembly of naphthalene-diimide (NDI) derivatives

(2016) Anindita Das et al.   CHEMICAL COMMUNICATIONS

J-aggregation of a sulfur-substituted naphthalenediimide (NDI) with remarkably bright fluorescence

(2016) Haridas Kar et al.   CHEMICAL COMMUNICATIONS

Functional Naphthalene Diimides: Synthesis, Properties, and Applications

(2016) Mohammad Al Kobaisi et al.   CHEMICAL REVIEWS

Unravelling the Self-Assembly of Hydrogen Bonded NDI Semiconductors in 2D and 3D

(2016) Chaoying Fu et al.   CHEMISTRY OF MATERIALS

Coordination-Driven Fluorescent J-Aggregates in a Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton Conductivity

(2016) Nivedita Sikdar et al.   Journal of Physical Chemistry C

Cooperative supramolecular polymerization of an amine-substituted naphthalene-diimide and its impact on excited state photophysical properties

(2016) Haridas Kar et al.   Chemical Science

Modulating the electrical conductivity of metal–organic framework films with intercalated guest π-systems

(2016) Zhiyong Guo et al.   Journal of Materials Chemistry C

Enhanced Charge Transfer Doping Efficiency in J-Aggregate Poly(3-hexylthiophene) Nanofibers

(2015) Jian Gao et al.   Journal of Physical Chemistry C

An insight into non-emissive excited states in conjugated polymers

(2015) Zhongjian Hu et al.   Nature Communications

Strategies for the Synthesis of Functional Naphthalene Diimides

(2014) Sabin-Lucian Suraru et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

AuToGraFS: Automatic Topological Generator for Framework Structures

(2014) Matthew A. Addicoat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence

(2014) Qisheng Zhang et al.   Nature Photonics

Facile Deposition of Multicolored Electrochromic Metal-Organic Framework Thin Films

(2013) Casey R. Wade et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

A novel series of isoreticular metal organic frameworks: realizing metastable structures by liquid phase epitaxy

(2012) Jinxuan Liu et al.   Scientific Reports

J-Aggregates: From Serendipitous Discovery to Supramolecular Engineering of Functional Dye Materials

(2011) Frank Würthner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Spectroscopic Probing of the Dynamic Self-Assembly of an Amphiphilic Naphthalene Diimide Exhibiting Reversible Vapochromism

(2011) Mohit Kumar et al.   CHEMISTRY-A EUROPEAN JOURNAL

Crystal Structures and Photophysical Properties of 9-Anthracene Carboxylic Acid Derivatives for Photomechanical Applications

(2011) Lingyan Zhu et al.   CRYSTAL GROWTH & DESIGN

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Green fluorescent organic nanoparticles by self-assembly induced enhanced emission of a naphthalene diimide bolaamphiphile

(2011) Mohit Kumar et al.   Nanoscale

Core-substituted naphthalenediimides

(2010) Naomi Sakai et al.   CHEMICAL COMMUNICATIONS

Postsynthetic modification of metal–organic frameworks—a progress report

(2010) Kristine K. Tanabe et al.   CHEMICAL SOCIETY REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks

(2010) H. Deng et al.   SCIENCE

White organic light-emitting diodes with fluorescent tube efficiency

(2009) Sebastian Reineke et al.   NATURE

A high-mobility electron-transporting polymer for printed transistors

(2009) He Yan et al.   NATURE

Transformation from H- to J-Aggregated Perylene Bisimide Dyes by Complexation with Cyanurates

(2008) Shiki Yagai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation