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On the possibility of singlet fission in crystalline quaterrylene

The Journal of chemical physics, 2018-05, Vol.148 (18), p.184101-184101

2018

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Effect of crystal packing on the excitonic properties of rubrene polymorphs

CrystEngComm, 2016-01, Vol.18 (38), p.7353-7362

2016

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Pyrene-stabilized acenes as intermolecular singlet fission candidates: Importance of exciton wave-function convergence

Journal of physics. Condensed matter, 2020-05, Vol.32 (18), p.184001-184001

2020

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Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (34), p.8323-8331

2013

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Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

The Journal of chemical physics, 2015-09, Vol.143 (10)

2015

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A new parameter for classification of polycyclic aromatic hydrocarbon crystalline motifs: a Hirshfeld surface investigation

CrystEngComm, 2011-01, Vol.13 (24), p.7216-7223

2011

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Crystal structure of the meta-stable intermediate in the photomechanical, crystal-to-crystal reaction of 9-tert-butyl anthracene ester

CrystEngComm, 2016-01, Vol.18 (38), p.7319-7329

2016

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Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission

Journal of physical chemistry. C, 2019-03, Vol.123 (10), p.5890-5899

2019

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Pyrene-stabilized acenes as intermolecular singlet fission candidates: importance of exciton wave-function convergence

Journal of physics. Condensed matter, 2020-05, Vol.32 (18), p.184001

2020

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Simulated pressure response of crystalline indole

The Journal of chemical physics, 2011-10, Vol.135 (16), p.164508-164508-11

2011

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High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 2. Pressure-Dependent Electronic Properties

Journal of physical chemistry. C, 2018-10, Vol.122 (42), p.23828-23844

2018

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High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends

Journal of physical chemistry. C, 2018-10, Vol.122 (42), p.23815-23827

2018

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Temperature dependent vibrational dynamics in crystalline para-terphenyl under high pressure

Chemical physics letters, 2012-04, Vol.533, p.30-34

2012

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High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons

Journal of physical chemistry. C, 2014-08, Vol.118 (34), p.19964-19974

2014

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Unlocking the electronic genome of halogenobenzenes

Physical chemistry chemical physics : PCCP, 2017-02, Vol.19 (5), p.4093-4103

2017

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Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling

Synthetic metals, 2019-07, Vol.253, p.9-19

2019

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Unlocking the electronic genome of halogenobenzenesElectronic supplementary information (ESI) available: Tables and additional figures mention in the manuscript are available. See DOI: 10.1039/c6cp07403k

2017-02

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Electronic property trends of single-component organic molecular crystals containing C, N, O, and H

Computational materials science, 2021-09, Vol.197, p.110510, Article 110510

2021

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Electrodynamic response and stability of molecular crystals

Physical review. B, Condensed matter and materials physics, 2013-02, Vol.87 (6), Article 060104

2013

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Molecular Simulation of the Pressure-Induced Crystallographic Phase Transition of p-Terphenyl

The journal of physical chemistry. B, 2011-01, Vol.115 (3), p.407-413

2011

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Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102809-102809

2015

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Unusual physical behaviour and polymorphic phase transitions in crystalline bicyclic anhydrides

CrystEngComm, 2017, Vol.19 (2), p.276-284

2017

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Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics

CrystEngComm, 2012-01, Vol.14 (14), p.4656-4663

2012

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Exploration of the transition temperatures and crystal structure of highly crystalline poly(1,3-cyclohexadiene): An experimental and computational investigation

Polymer (Guilford), 2014-11, Vol.55 (23), p.6085-6090

2014

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Effect of crystal packing on the excitonic properties of rubrene polymorphsElectronic supplementary information (ESI) available: Temperature dependence of the relative stability of rubrene polymorphs; effect of pressure on the electronic properties of rubrene polymorphs; GW results for a rubrene molecule; convergence of the GW+BSE calculations; GW+BSE results for pentacene. See DOI: 10.1039/c6ce00873a

2016-09

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On the possibility of singlet fission in crystalline quaterrylene

Effect of crystal packing on the excitonic properties of rubrene polymorphs

Pyrene-stabilized acenes as intermolecular singlet fission candidates: Importance of exciton wave-function convergence

Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

A new parameter for classification of polycyclic aromatic hydrocarbon crystalline motifs: a Hirshfeld surface investigation

Crystal structure of the meta-stable intermediate in the photomechanical, crystal-to-crystal reaction of 9-tert-butyl anthracene ester

Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission

Pyrene-stabilized acenes as intermolecular singlet fission candidates: importance of exciton wave-function convergence

Simulated pressure response of crystalline indole

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 2. Pressure-Dependent Electronic Properties

High-Throughput Pressure-Dependent Density Functional Theory Investigation of Herringbone Polycyclic Aromatic Hydrocarbons: Part 1. Pressure-Dependent Structure Trends

Temperature dependent vibrational dynamics in crystalline para-terphenyl under high pressure

High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons

Unlocking the electronic genome of halogenobenzenes

Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling

Unlocking the electronic genome of halogenobenzenesElectronic supplementary information (ESI) available: Tables and additional figures mention in the manuscript are available. See DOI: 10.1039/c6cp07403k

Electronic property trends of single-component organic molecular crystals containing C, N, O, and H

Electrodynamic response and stability of molecular crystals

Molecular Simulation of the Pressure-Induced Crystallographic Phase Transition of p-Terphenyl

Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

Unusual physical behaviour and polymorphic phase transitions in crystalline bicyclic anhydrides

Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics

Exploration of the transition temperatures and crystal structure of highly crystalline poly(1,3-cyclohexadiene): An experimental and computational investigation

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