Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

(2016) Gregory J. O. Beran   CHEMICAL REVIEWS

Effect of crystal packing on the excitonic properties of rubrene polymorphs

(2016) Xiaopeng Wang et al.   CRYSTENGCOMM

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

A polymorph of the 6,13-dichloropentacene organic semiconductor: crystal structure, semiconductor measurements and band structure calculations

(2015) Peggy V. Hatcher et al.   CRYSTENGCOMM

Static and lattice vibrational energy differences between polymorphs

(2015) Jonas Nyman et al.   CRYSTENGCOMM

Collective aspects of singlet fission in molecular crystals

(2015) Paul E. Teichen et al.   JOURNAL OF CHEMICAL PHYSICS

Fast Singlet Exciton Decay in Push–Pull Molecules Containing Oxidized Thiophenes

(2015) Erik Busby et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exciton dispersion in molecular solids

(2015) Pierluigi Cudazzo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor–acceptor organic materials

(2015) Erik Busby et al.   NATURE MATERIALS

A lifelong Odyssey: from structural and morphological engineering of functional solids to bio-chirogenisis and pathological crystallization

(2015) Meir Lahav et al.   PHYSICA SCRIPTA

Quick Fabrication of Large-area Organic Semiconductor Single Crystal Arrays with a Rapid Annealing Self-Solution-Shearing Method

(2015) Yunze Li et al.   Scientific Reports

Quantitative analysis of intermolecular interactions in orthorhombic rubrene

(2015) Venkatesha R. Hathwar et al.   IUCrJ

Molecular Packing Determines Singlet Exciton Fission in Organic Semiconductors

(2014) Kolja Kolata et al.   ACS Nano

Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene

(2014) Sahar Sharifzadeh et al.   ADVANCED FUNCTIONAL MATERIALS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Properties of Mixed-Stack Organic Charge-Transfer Crystals

(2014) Lingyun Zhu et al.   Journal of Physical Chemistry C

Quasiparticle and optical properties of polythiophene-derived polymers

(2014) Georgy Samsonidze et al.   PHYSICAL REVIEW B

Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals

(2014) Alexandr Fonari et al.   PHYSICAL REVIEW B

Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations

(2014) Long-Hua Li et al.   PHYSICAL REVIEW B

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Recent trends in crystal engineering of high-mobility materials for organic electronics

(2014) Abderrahim Yassar   POLYMER SCIENCE SERIES C

High-Performance Organic Field-Effect Transistors Based on Single and Large-Area Aligned Crystalline Microribbons of 6,13-Dichloropentacene

(2013) Mao Wang et al.   ADVANCED MATERIALS

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism

(2013) Noa Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene

(2013) Sahar Sharifzadeh et al.   Journal of Physical Chemistry Letters

Seamless and Accurate Modeling of Organic Molecular Materials

(2013) Anthony M. Reilly et al.   Journal of Physical Chemistry Letters

Different Rates of Singlet Fission in Monoclinic versus Orthorhombic Crystal Forms of Diphenylhexatriene

(2013) Robert J. Dillon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solution coating of large-area organic semiconductor thin films with aligned single-crystalline domains

(2013) Ying Diao et al.   NATURE MATERIALS

Coulomb-hole summations and energies forGWcalculations with limited number of empty orbitals: A modified static remainder approach

(2013) Jack Deslippe et al.   PHYSICAL REVIEW B

Frenkel versus charge-transfer exciton dispersion in molecular crystals

(2013) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

Epitaxial Growth of π-Stacked Perfluoropentacene on Graphene-Coated Quartz

(2012) Ingo Salzmann et al.   ACS Nano

Revealing non-covalent interactions in solids: NCI plots revisited

(2012) Alberto Otero-de-la-Roza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene

(2012) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

Tuning charge transport in solution-sheared organic semiconductors using lattice strain

(2011) Gaurav Giri et al.   NATURE

High-Performance Single Crystal Organic Field-Effect Transistors Based on Two Dithiophene-Tetrathiafulvalene (DT-TTF) Polymorphs

(2010) Raphael Pfattner et al.   ADVANCED MATERIALS

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Organic single crystal field-effect transistors: advances and perspectives

(2010) Lang Jiang et al.   JOURNAL OF MATERIALS CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The role of polymorphism in organic thin films: oligoacenes investigated from first principles

(2009) Claudia Ambrosch-Draxl et al.   NEW JOURNAL OF PHYSICS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Organic field-effect transistors using single crystals

(2009) Tatsuo Hasegawa et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Anisotropy in Organic Single-Crystal Photovoltaic Characteristics

(2008) R. J. Tseng et al.   ADVANCED MATERIALS

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Materials Science Tetrahedron—A Useful Tool for Pharmaceutical Research and Development

(2008) Changquan Calvin Sun   JOURNAL OF PHARMACEUTICAL SCIENCES

Optical spectra and exchange-correlation effects in molecular crystals

(2008) Na Sai et al.   PHYSICAL REVIEW B