D. McMahon

发表

An investigation of the 1/d2 dependence of LCAO model Hamiltonian representations of the covalent solids

P. Smith, D. McMahon, 1983 .

An ad hoc tight binding method to study the electronic structure of semiconducting polymers

Alessandro Troisi, David Paul McMahon, A. Troisi, 2009 .

Computational study of the structure and charge-transfer parameters in low-molecular-mass P3HT.

A. Troisi, D. McMahon, D. Cheung, 2009, The journal of physical chemistry. B.

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

Peter R. Spackman, B. Alston, G. Day, 2019 .

Persistence time of charge carriers in defect states of molecular semiconductors.

A. Troisi, D. McMahon, 2011, Physical chemistry chemical physics : PCCP.

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage† †Electronic supplementary information (ESI) available. CCDC 1575910–1575914. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8fd00031j

A. Cooper, S. Chong, G. Day, 2018, Faraday discussions.

Photocatalytic proton reduction by a computationally identified, molecular hydrogen-bonded framework

Christopher M. Kane, Reiner Sebastian Sprick, Peter R. Spackman, 2019, Journal of Materials Chemistry A.

Relation between microstructure and charge transport in polymers of different regioregularity

A. Troisi, A. Salleo, D. McMahon, 2011 .

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

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Functional materials discovery using energy–structure–function maps

Andrew I. Cooper, Graeme M. Day, Marc A. Little, 2017, Nature.

Evaluation of the external reorganization energy of polyacenes

Alessandro Troisi, David Paul McMahon, A. Troisi, 2010 .

Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals

A. Troisi, D. McMahon, Jack P. Sleigh, 2009 .

Prediction of Excited-State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach.

D. Hait, T. Van Voorhis, D. McMahon, 2016, Journal of chemical theory and computation.

Electronic and optical properties at organic/organic interfaces in organic solar cells.

Shane R. Yost, T. Van Voorhis, D. McMahon, 2014, Topics in current chemistry.

Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells

A. Troisi, D. McMahon, D. Cheung, 2011 .

A transferable model for singlet-fission kinetics.

Tony Wu, Troy Van Voorhis, Shane R. Yost, 2014, Nature chemistry.

Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature

Michael R. Shirts, M. Shirts, G. Day, 2019, Crystal Growth & Design.

Organic semiconductors: impact of disorder at different timescales.

Alessandro Troisi, A. Troisi, D. McMahon, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

A realistic description of the charge carrier wave function in microcrystalline polymer semiconductors.

A. Troisi, D. McMahon, D. Cheung, 2009, Journal of the American Chemical Society.

Spin-dependent charge transfer state design rules in organic photovoltaics

V. Bulović, T. Van Voorhis, Tony C. Wu, 2015, Nature Communications.

The Impact of Carrier Delocalization and Interfacial Electric Field Fluctuations on Organic Photovoltaics

T. Voorhis, D. McMahon, Shu-Hao Wen, 2017 .

Functional materials discovery using energy–structure–function maps

Christopher M. Kane, R. Clowes, A. Cooper, 2017, Nature.

Electronic and optical properties at organic/organic interfaces in organic solar cells.

Shane R. Yost, T. Van Voorhis, D. McMahon, 2014, Topics in current chemistry.

A predictive theory of charge separation in organic photovoltaics interfaces

Alessandro Troisi, Tao Liu, Domenico Caruso, 2012, Other Conferences.