Professor Alessandro Troisi
Professor Chemistry
- +44 (0)151 795 7345 Ext. 7345
- Work email A.Troisi@liverpool.ac.uk
- Personal WebsiteTroisi Group website
Publications
Selected Publications
- A map of high-mobility molecular semiconductors (Journal article - 2017)
- How Many Parameters Actually Affect the Mobility of Conjugated Polymers? (Journal article - 2017)
- Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells (Journal article - 2017)
- Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions (Journal article - 2016)
Filter the publication list
2021
High-throughput virtual screening for organic electronics: a comparative study of alternative strategies (Journal article)
Omar, O. H., del Cueto, M., Nematiaram, T., & Troisi, A. (2021). High-throughput virtual screening for organic electronics: a comparative study of alternative strategies. JOURNAL OF MATERIALS CHEMISTRY C, 9(39), 13557-13583. doi:10.1039/d1tc03256a
Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations (Journal article)
Reisjalali, M., Burgos-Marmol, J. J., Manurung, R., & Troisi, A. (2021). Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(35), 19693-19707. doi:10.1039/d1cp03257g
Determining usefulness of machine learning in materials discovery using simulated research landscapes (Journal article)
del Cueto, M., & Troisi, A. (2021). Determining usefulness of machine learning in materials discovery using simulated research landscapes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(26), 14156-14163. doi:10.1039/d1cp01761f
Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers (Journal article)
Manurung, R., Li, P., & Troisi, A. (2021). Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers. JOURNAL OF PHYSICAL CHEMISTRY B, 125(23), 6338-6348. doi:10.1021/acs.jpcb.1c02866
Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds (Journal article)
Zhao, Z. -W., Omar, O. H., Padula, D., Geng, Y., & Troisi, A. (2021). Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12(20), 5009-5015. doi:10.1021/acs.jpclett.1c01010
Bright Frenkel Excitons in Molecular Crystals: A Survey (Journal article)
Nematiaram, T., Padula, D., & Troisi, A. (2021). Bright Frenkel Excitons in Molecular Crystals: A Survey. CHEMISTRY OF MATERIALS, 33(9), 3368-3378. doi:10.1021/acs.chemmater.1c00645
Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design (Journal article)
Zhao, K., Omar, Ö. H., Nematiaram, T., Padula, D., & Troisi, A. (n.d.). Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design. Journal of Materials Chemistry C, 9(9), 3324-3333. doi:10.1039/d1tc00002k
Quantitative Prediction of the Electro-Mechanical Response in Organic Crystals (Journal article)
Landi, A., Peluso, A., & Troisi, A. (2021). Quantitative Prediction of the Electro-Mechanical Response in Organic Crystals. Advanced Materials. doi:10.1002/adma.202008049
2020
Strategies to reduce the dynamic disorder in molecular semiconductors (Journal article)
Nematiaram, T., & Troisi, A. (n.d.). Strategies to reduce the dynamic disorder in molecular semiconductors. Materials Horizons, 7(11), 2922-2928. doi:10.1039/d0mh01159b
Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity (Journal article)
Omar, Ö. H., Padula, D., & Troisi, A. (n.d.). Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity. Chemphotochem. doi:10.1002/cptc.202000098
Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells (Journal article)
Zhao, Z. -W., del Cueto, M., Geng, Y., & Troisi, A. (2020). Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells. Chemistry of Materials, 32(18), 7777-7787. doi:10.1021/acs.chemmater.0c02325
Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell (Journal article)
Zhao, Z. -W., Troisi, A., Geng, Y., Wang, X. -F., & Su, Z. -M. (2020). Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 124(34), 18840-18846. doi:10.1021/acs.jpcc.0c06623
A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene (Journal article)
Elliott, J. D., Troisi, A., & Carbone, P. (2020). A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(8), 5253-5263. doi:10.1021/acs.jctc.0c00239
Ethylene Glycol-Based Side Chain Length Engineering in Polythiophenes and its Impact on Organic Electrochemical Transistor Performance (Journal article)
Moser, M., Savagian, L. R., Savva, A., Matta, M., Ponder, J. F., Hidalgo, T. C., . . . McCulloch, I. (2020). Ethylene Glycol-Based Side Chain Length Engineering in Polythiophenes and its Impact on Organic Electrochemical Transistor Performance. Chemistry of Materials, 32(15), 6618-6628. doi:10.1021/acs.chemmater.0c02041
On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It (Journal article)
Nematiaram, T., Padula, D., Landi, A., & Troisi, A. (2020). On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It. ADVANCED FUNCTIONAL MATERIALS, 30(30). doi:10.1002/adfm.202001906
Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials (Journal article)
Dantanarayana, V., Nematiaram, T., Vong, D., Anthony, J. E., Troisi, A., Cong, K. N., . . . Moule, A. J. (2020). Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(6), 3494-3503. doi:10.1021/acs.jctc.0c00211
Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments (Journal article)
Nematiaram, T., & Troisi, A. (2020). Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments. JOURNAL OF CHEMICAL PHYSICS, 152(19). doi:10.1063/5.0008357
Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors. (Journal article)
Matta, M., Pezzella, A., & Troisi, A. (2020). Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors.. The journal of physical chemistry letters. doi:10.1021/acs.jpclett.9b03696
On the arrangement of chromophores in light harvesting complexes: chance versus design (Journal article)
Claridge, K., Padula, D., & Troisi, A. (2020). On the arrangement of chromophores in light harvesting complexes: chance versus design. FARADAY DISCUSSIONS, 221, 133-149. doi:10.1039/c9fd00045c
Quantum coherence in complex environments: general discussion (Journal article)
Alvertis, A. M., Barford, W., Worster, S. B., Burghardt, I., Datta, A., Dijkstra, A., . . . Worth, G. (2020). Quantum coherence in complex environments: general discussion. FARADAY DISCUSSIONS, 221, 168-201. doi:10.1039/C9FD90076D
Spectroscopic signatures of quantum effects: general discussion (Journal article)
Alvertis, A. M., Barford, W., Bourne Worster, S., Burghardt, I., Chin, A., Datta, A., . . . Worth, G. (2020). Spectroscopic signatures of quantum effects: general discussion. FARADAY DISCUSSIONS, 221, 322-349. doi:10.1039/C9FD90074H
2019
Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors (Journal article)
Matta, M., Pezzella, A., & Troisi, A. (2019). Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors. doi:10.26434/chemrxiv.11323016.v1
Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors (Journal article)
Matta, M., Pezzella, A., & Troisi, A. (n.d.). Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors. doi:10.26434/chemrxiv.11323016
Strong optical response and light emission from a monolayer molecular crystal (Journal article)
Zhao, H., Zhao, Y., Song, Y., Zhou, M., Lv, W., Tao, L., . . . Wang, X. (2019). Strong optical response and light emission from a monolayer molecular crystal. NATURE COMMUNICATIONS, 10. doi:10.1038/s41467-019-13581-9
Concurrent Optimization of Organic Donor-Acceptor Pairs through Machine Learning (Journal article)
Padula, D., & Troisi, A. (2019). Concurrent Optimization of Organic Donor-Acceptor Pairs through Machine Learning. ADVANCED ENERGY MATERIALS, 9(40). doi:10.1002/aenm.201902463
Explaining different experimental hole mobilities: influence of polymorphism on dynamic disorder in pentacene (Journal article)
Landi, A., Troisi, A., & Peluso, A. (2019). Explaining different experimental hole mobilities: influence of polymorphism on dynamic disorder in pentacene. JOURNAL OF MATERIALS CHEMISTRY C, 7(31), 9665-9670. doi:10.1039/c9tc03174j
Singlet fission molecules among known compounds: finding a few needles in a haystack (Journal article)
Padula, D., Omar, O. H., Nematiaram, T., & Troisi, A. (2019). Singlet fission molecules among known compounds: finding a few needles in a haystack. Energy and Environmental Science, 12(8), 2412-2416. doi:10.1039/c9ee01508f
Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals (Journal article)
Xie, X., Santana-Bonilla, A., Fang, W., Liu, C., Troisi, A., & Ma, H. (2019). Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(6), 3721-3729. doi:10.1021/acs.jctc.9b00122
Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory (Journal article)
Nematiaram, T., Ciuchi, S., Xie, X., Fratini, S., & Troisi, A. (2019). Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 123(12), 6989-6997. doi:10.1021/acs.jpcc.8b11916
Combining electronic and structural features in machine learning models to predict organic solar cells properties (Journal article)
Padula, D., Simpson, J. D., & Troisi, A. (2019). Combining electronic and structural features in machine learning models to predict organic solar cells properties. MATERIALS HORIZONS, 6(2), 343-349. doi:10.1039/c8mh01135d
Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching (Journal article)
Claridge, K., & Troisi, A. (2019). Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching. JOURNAL OF PHYSICAL CHEMISTRY B, 123(2), 428-438. doi:10.1021/acs.jpcb.8b10746
Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors (Journal article)
Harrelson, T. F., Dantanarayana, V., Xie, X., Koshnick, C., Nai, D., Fair, R., . . . Moulé, A. J. (2019). Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors. Materials Horizons, 6(1), 182-191. doi:10.1039/c8mh01069b
2018
Systematic Study of the Effect of Auxiliary Acceptors in D-A '-pi-A Sensitizers Used on Dye-Sensitized Solar Cells (Journal article)
Li, P., Zhang, H., & Troisi, A. (2018). Systematic Study of the Effect of Auxiliary Acceptors in D-A '-pi-A Sensitizers Used on Dye-Sensitized Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY C, 122(42), 23890-23898. doi:10.1021/acs.jpcc.8b07122
Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors (Journal article)
Sahu, H., Rao, W., Troisi, A., & Ma, H. (2018). Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors. Advanced Energy Materials, 8(24). doi:10.1002/aenm.201801032
Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors (Journal article)
Landi, A., & Troisi, A. (2018). Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors. JOURNAL OF PHYSICAL CHEMISTRY C, 122(32), 18336-18345. doi:10.1021/acs.jpcc.8b05511
Quantifying the "Subtle Interplay" between Intermolecular and Molecule-Substrate Interactions in Molecular Assembly on Surfaces (Journal article)
White, T. W., Martsinovich, N., Troisi, A., & Costantini, G. (2018). Quantifying the "Subtle Interplay" between Intermolecular and Molecule-Substrate Interactions in Molecular Assembly on Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 122(31), 17954-17962. doi:10.1021/acs.jpcc.8b06797
Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles (Journal article)
Xie, X., Santana-Bonilla, A., & Troisi, A. (2018). Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14(7), 3752-3762. doi:10.1021/acs.jctc.8b00235
How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores? (Journal article)
Claridge, K., Padula, D., & Troisi, A. (2018). How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores?. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), 17279-17288. doi:10.1039/c8cp02613k
Sequencing conjugated polymers by eye (Journal article)
Warr, D. A., Perdigao, L. M. A., Pinfold, H., Blohm, J., Stringer, D., Leventis, A., . . . Costantini, G. (2018). Sequencing conjugated polymers by eye. SCIENCE ADVANCES, 4(6). doi:10.1126/sciadv.aas9543
2017
Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics (Journal article)
Padula, D., Lee, M. H., Claridge, K., & Troisi, A. (2017). Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics. JOURNAL OF PHYSICAL CHEMISTRY B, 121(43), 10026-10035. doi:10.1021/acs.jpcb.7b08020
Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces (Journal article)
Geng, Y., Lee, M. H., & Troisi, A. (2017). Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(19), 4872-4877. doi:10.1021/acs.jpclett.7b02088
A map of high-mobility molecular semiconductors (Journal article)
Fratini, S., Ciuchi, S., Mayou, D., de laissardiere, G. T., & Troisi, A. (2017). A map of high-mobility molecular semiconductors. NATURE MATERIALS, 16(10), 998-1002. doi:10.1038/NMAT4970
Excitonic Coupling Modulated by Mechanical Stimuli (Journal article)
Pirrotta, A., Solomon, G. C., Franco, I., & Troisi, A. (2017). Excitonic Coupling Modulated by Mechanical Stimuli. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(18), 4326-4332. doi:10.1021/acs.jpclett.7b01828
Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors (Journal article)
Fornari, R. P., Rowe, P., Padula, D., & Troisi, A. (2017). Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(8), 3754-3763. doi:10.1021/acs.jctc.7b00328
Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems (Journal article)
Knee, G. C., Rowe, P., Smith, L. D., Troisi, A., & Datta, A. (2017). Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(10), 2328-2333. doi:10.1021/acs.jpclett.7b00829
Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted C-13-Rubrene (Journal article)
Ren, X., Bruzek, M. J., Hanifi, D. A., Schulzetenberg, A., Wu, Y., Kim, C. -H., . . . Frisbie, C. D. (2017). Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted C-13-Rubrene. ADVANCED ELECTRONIC MATERIALS, 3(4). doi:10.1002/aelm.201700018
How Many Parameters Actually Affect the Mobility of Conjugated Polymers? (Journal article)
Fornari, R. P., Blom, P. W. M., & Troisi, A. (2017). How Many Parameters Actually Affect the Mobility of Conjugated Polymers?. PHYSICAL REVIEW LETTERS, 118(8). doi:10.1103/PhysRevLett.118.086601
Vibronic enhancement of excitation energy transport: Interplay between local and non-local exciton-phonon interactions (Journal article)
Lee, M. H., & Troisi, A. (2017). Vibronic enhancement of excitation energy transport: Interplay between local and non-local exciton-phonon interactions. JOURNAL OF CHEMICAL PHYSICS, 146(7). doi:10.1063/1.4976558
Effective Polarization in Pairwise Potentials at the Graphene-Electrolyte Interface (Journal article)
Williams, C. D., Dix, J., Troisi, A., & Carbone, P. (2017). Effective Polarization in Pairwise Potentials at the Graphene-Electrolyte Interface. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(3), 703-708. doi:10.1021/acs.jpclett.6b02783
Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells (Journal article)
Kuzmich, A., Padula, D., Ma, H., & Troisi, A. (2017). Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells. ENERGY & ENVIRONMENTAL SCIENCE, 10(2), 395-401. doi:10.1039/c6ee03654f
2016
Very Large pi-Conjugation Despite Strong Nonplanarity: A Path for Designing New Semiconducting Polymers (Journal article)
Troisi, A., & Shaw, A. (2016). Very Large pi-Conjugation Despite Strong Nonplanarity: A Path for Designing New Semiconducting Polymers. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(22), 4689-4694. doi:10.1021/acs.jpclett.6b02367
Unexpected Like-Charge Self-Assembly of a Biguanide-Based Antimicrobial Polyelectrolyte (Journal article)
Zaki, A. M., Troisi, A., & Carbone, P. (2016). Unexpected Like-Charge Self-Assembly of a Biguanide-Based Antimicrobial Polyelectrolyte. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(19), 3730-3735. doi:10.1021/acs.jpclett.6b01631
A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101) (Journal article)
Ip, C. M., & Troisi, A. (2016). A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(36), 25010-25021. doi:10.1039/c6cp02642g
Does the Donor-pi-Acceptor Character of Dyes Improve the Efficiency of Dye-Sensitized Solar Cells? (Journal article)
Ip, C. M., & Troisi, A. (2016). Does the Donor-pi-Acceptor Character of Dyes Improve the Efficiency of Dye-Sensitized Solar Cells?. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(15), 2989-2993. doi:10.1021/acs.jpclett.6b01149
Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach (Journal article)
Lee, M. H., & Troisi, A. (2016). Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach. JOURNAL OF CHEMICAL PHYSICS, 144(21). doi:10.1063/1.4953043
Exciton Dynamics in Phthalocyanine Molecular Crystals (Journal article)
Fornari, R. P., Arago, J., & Troisi, A. (2016). Exciton Dynamics in Phthalocyanine Molecular Crystals. JOURNAL OF PHYSICAL CHEMISTRY C, 120(15), 7987-7996. doi:10.1021/acs.jpcc.6b01298
Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder (Journal article)
Arago, J., & Troisi, A. (2016). Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder. ADVANCED FUNCTIONAL MATERIALS, 26(14), 2316-2325. doi:10.1002/adfm.201503888
Continuum and atomistic description of excess electrons in TiO2 (Journal article)
Maggio, E., Martsinovich, N., & Troisi, A. (2016). Continuum and atomistic description of excess electrons in TiO2. JOURNAL OF PHYSICS-CONDENSED MATTER, 28(7). doi:10.1088/0953-8984/28/7/074004
Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions (Journal article)
Illig, S., Eggeman, A. S., Troisi, A., Jiang, L., Warwick, C., Nikolka, M., . . . Sirringhaus, H. (2016). Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions. NATURE COMMUNICATIONS, 7. doi:10.1038/ncomms10736
Charge transport perpendicular to the high mobility plane in organic crystals: Bandlike temperature dependence maintained despite hundredfold anisotropy (Journal article)
Bluelle, B., Troisi, A., Haeusermann, R., & Batlogg, B. (2016). Charge transport perpendicular to the high mobility plane in organic crystals: Bandlike temperature dependence maintained despite hundredfold anisotropy. PHYSICAL REVIEW B, 93(3). doi:10.1103/PhysRevB.93.035205
2015
Developing accurate molecular mechanics force fields for conjugated molecular systems (Journal article)
Do, H., & Troisi, A. (2015). Developing accurate molecular mechanics force fields for conjugated molecular systems. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(38), 25123-25132. doi:10.1039/c5cp04328j
Charge Dynamics in Organic Photovoltaic Materials: Interplay between Quantum Diffusion and Quantum Relaxation (Journal article)
Lee, M. H., Arago, J., & Troisi, A. (2015). Charge Dynamics in Organic Photovoltaic Materials: Interplay between Quantum Diffusion and Quantum Relaxation. JOURNAL OF PHYSICAL CHEMISTRY C, 119(27), 14989-14998. doi:10.1021/acs.jpcc.5b03989
A very general rate expression for charge hopping in semiconducting polymers (Journal article)
Fornari, R. P., Arago, J., & Troisi, A. (2015). A very general rate expression for charge hopping in semiconducting polymers. JOURNAL OF CHEMICAL PHYSICS, 142(18). doi:10.1063/1.4920945
Excitonic couplings between molecular crystal pairs by a multistate approximation (Journal article)
Arago, J., & Troisi, A. (2015). Excitonic couplings between molecular crystal pairs by a multistate approximation. JOURNAL OF CHEMICAL PHYSICS, 142(16). doi:10.1063/1.4919241
Dynamics of the Excitonic Coupling in Organic Crystals (Journal article)
Arago, J., & Troisi, A. (2015). Dynamics of the Excitonic Coupling in Organic Crystals. PHYSICAL REVIEW LETTERS, 114(2). doi:10.1103/PhysRevLett.114.026402
2014
Narrower Bands with Better Charge Transport: The Counterintuitive Behavior of Semiconducting Copolymers (Journal article)
Fornari, R. P., & Troisi, A. (2014). Narrower Bands with Better Charge Transport: The Counterintuitive Behavior of Semiconducting Copolymers. ADVANCED MATERIALS, 26(45), 7627-7631. doi:10.1002/adma.201402941
Singlet fission in linear chains of molecules (Journal article)
Ambrosio, F., & Troisi, A. (2014). Singlet fission in linear chains of molecules. JOURNAL OF CHEMICAL PHYSICS, 141(20). doi:10.1063/1.4902135
Modulating the Exciton Dissociation Rate by up to More than Two Orders of Magnitude by Controlling the Alignment of LUMO+1 in Organic Photovoltaics (Journal article)
Ma, H., & Troisi, A. (2014). Modulating the Exciton Dissociation Rate by up to More than Two Orders of Magnitude by Controlling the Alignment of LUMO+1 in Organic Photovoltaics. JOURNAL OF PHYSICAL CHEMISTRY C, 118(47), 27272-27280. doi:10.1021/jp5098102
Charge generation mechanism in organic solar cells (Journal article)
Loi, M. A., & Troisi, A. (2014). Charge generation mechanism in organic solar cells. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(38), 20277-20278. doi:10.1039/c4cp90132k
Predicting with confidence the efficiency of new dyes in dye sensitized solar cells (Journal article)
Ip, C. M., Eleuteri, A., & Troisi, A. (2014). Predicting with confidence the efficiency of new dyes in dye sensitized solar cells. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(36), 19106-19110. doi:10.1039/c4cp03124e
Direct Optical Generation of Long-Range Charge-Transfer States in Organic Photovoltaics (Journal article)
Ma, H., & Troisi, A. (2014). Direct Optical Generation of Long-Range Charge-Transfer States in Organic Photovoltaics. ADVANCED MATERIALS, 26(35), 6163-+. doi:10.1002/adma.201402294
Charge Diffusion in Semiconducting Polymers: Analytical Relation between Polymer Rigidity and Time Scales for Intrachain and Interchain Hopping (Journal article)
Carbone, P., & Troisi, A. (2014). Charge Diffusion in Semiconducting Polymers: Analytical Relation between Polymer Rigidity and Time Scales for Intrachain and Interchain Hopping. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5(15), 2637-2641. doi:10.1021/jz501220g
Theory of charge hopping along a disordered polymer chain (Journal article)
Fornari, R. P., & Troisi, A. (2014). Theory of charge hopping along a disordered polymer chain. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(21), 9997-10007. doi:10.1039/c3cp54661f
An expression for the bridge-mediated electron transfer rate in dye-sensitized solar cells (Journal article)
Maggio, E., & Troisi, A. (2014). An expression for the bridge-mediated electron transfer rate in dye-sensitized solar cells. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 372(2013). doi:10.1098/rsta.2013.0011
Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires (Journal article)
Musumeci, C., Zappala, G., Martsinovich, N., Orgiu, E., Schuster, S., Quici, S., . . . Samori, P. (2014). Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires. ADVANCED MATERIALS, 26(11), 1688-1693. doi:10.1002/adma.201304848
Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations (Journal article)
Ma, H., Qin, T., & Troisi, A. (2014). Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10(3), 1272-1282. doi:10.1021/ct4010799
Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder (Journal article)
Liu, T., & Troisi, A. (2014). Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder. ADVANCED FUNCTIONAL MATERIALS, 24(7), 925-933. doi:10.1002/adfm.201302069
Exploiting Quantum Interference in Dye Sensitized Solar Cells (Journal article)
Maggio, E., Solomon, G. C., & Troisi, A. (2014). Exploiting Quantum Interference in Dye Sensitized Solar Cells. ACS NANO, 8(1), 409-418. doi:10.1021/nn4045886
Morphology and Charge Transport in P3HT: A Theorist's Perspective (Chapter)
Poelking, C., Daoulas, K., Troisi, A., & Andrienko, D. (2014). Morphology and Charge Transport in P3HT: A Theorist's Perspective. In P3HT REVISITED: FROM MOLECULAR SCALE TO SOLAR CELL DEVICES (Vol. 265, pp. 139-180). doi:10.1007/12_2014_277
2013
Theory of the Charge Recombination Reaction at the Semiconductor-Adsorbate Interface in the Presence of Defects (Journal article)
Maggio, E., & Troisi, A. (2013). Theory of the Charge Recombination Reaction at the Semiconductor-Adsorbate Interface in the Presence of Defects. JOURNAL OF PHYSICAL CHEMISTRY C, 117(46), 24196-24205. doi:10.1021/jp4080515
Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces (Journal article)
Vazquez, H., & Troisi, A. (2013). Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces. PHYSICAL REVIEW B, 88(20). doi:10.1103/PhysRevB.88.205304
Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering (Journal article)
Eggeman, A. S., Illig, S., Troisi, A., Sirringhaus, H., & Midgley, P. A. (2013). Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering. NATURE MATERIALS, 12(11), 1044-1048. doi:10.1038/NMAT3710
Relation between Structure and Electronic Properties of Amorphous MEH-PPV Polymers (Journal article)
Qin, T., & Troisi, A. (2013). Relation between Structure and Electronic Properties of Amorphous MEH-PPV Polymers. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(30), 11247-11256. doi:10.1021/ja404385y
How quasi-free holes and electrons are generated in organic photovoltaic interfaces (Journal article)
Troisi, A. (2013). How quasi-free holes and electrons are generated in organic photovoltaic interfaces. FARADAY DISCUSSIONS, 163, 377-392. doi:10.1039/c3fd20142b
Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells (Journal article)
Liu, T., & Troisi, A. (2013). Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells. CHEMICAL PHYSICS LETTERS, 570, 159-162. doi:10.1016/j.cplett.2013.03.071
What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them (Journal article)
Liu, T., & Troisi, A. (2013). What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them. ADVANCED MATERIALS, 25(7), 1038-1041. doi:10.1002/adma.201203486
Using Orbital Symmetry to Minimize Charge Recombination in Dye-Sensitized Solar Cells (Journal article)
Maggio, E., Martsinovich, N., & Troisi, A. (2013). Using Orbital Symmetry to Minimize Charge Recombination in Dye-Sensitized Solar Cells. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52(3), 973-975. doi:10.1002/anie.201205184
Charge Injection Rates in Hybrid Nanosilicon-Polythiophene Bulk Heterojunction Solar Cells (Journal article)
Carvalho, A., Martsinovich, N., Vieira, R., & Troisi, A. (2013). Charge Injection Rates in Hybrid Nanosilicon-Polythiophene Bulk Heterojunction Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY C, 117(1), 110-115. doi:10.1021/jp3095825
2012
Adsorption and electron injection of the N3 metal-organic dye on the TiO2 rutile (110) surface (Journal article)
Martsinovich, N., Ambrosio, F., & Troisi, A. (2012). Adsorption and electron injection of the N3 metal-organic dye on the TiO2 rutile (110) surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(48), 16668-16676. doi:10.1039/c2cp42350b
Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cells (Journal article)
Maggio, E., Martsinovich, N., & Troisi, A. (2012). Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cells. JOURNAL OF CHEMICAL PHYSICS, 137(22). doi:10.1063/1.4737101
How TiO2 crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser (Journal article)
Martsinovich, N., & Troisi, A. (2012). How TiO2 crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(38), 13392-13401. doi:10.1039/c2cp42055d
A predictive theory of charge separation in organic photovoltaics interfaces (Conference Paper)
Troisi, A., Liu, T., Caruso, D., Cheung, D. L., & McMahon, D. P. (2012). A predictive theory of charge separation in organic photovoltaics interfaces. In ORGANIC PHOTOVOLTAICS XIII Vol. 8477. doi:10.1117/12.931662
Long-range exciton dissociation in organic solar cells (Journal article)
Caruso, D., & Troisi, A. (2012). Long-range exciton dissociation in organic solar cells. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109(34), 13498-13502. doi:10.1073/pnas.1206172109
What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell? (Journal article)
Ambrosio, F., Martsinovich, N., & Troisi, A. (2012). What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3(11), 1531-1535. doi:10.1021/jz300520p
Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations (Journal article)
Maggio, E., Martsinovich, N., & Troisi, A. (2012). Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations. JOURNAL OF PHYSICAL CHEMISTRY C, 116(14), 7638-7649. doi:10.1021/jp210558x
Charge separation rates between a donor and a cluster of acceptors: Impact on the physics of organic photovoltaics interfaces (Conference Paper)
Caruso, D., & Troisi, A. (2012). Charge separation rates between a donor and a cluster of acceptors: Impact on the physics of organic photovoltaics interfaces. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 243. Retrieved from http://gateway.webofknowledge.com/
Effect of the anchoring group on electron injection: Theoretical study of phosphonated dyes for dye-sensitized solar cells (Conference Paper)
Ambrosio, F., Martsinovich, N., & Troisi, A. (2012). Effect of the anchoring group on electron injection: Theoretical study of phosphonated dyes for dye-sensitized solar cells. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 243. Retrieved from http://gateway.webofknowledge.com/
Relation between the microstructure and charge transport in polymers used in solar cells (Conference Paper)
McMahon, D. P., Cheung, D. L., & Troisi, A. (2012). Relation between the microstructure and charge transport in polymers used in solar cells. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 243. Retrieved from http://gateway.webofknowledge.com/
Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells (Journal article)
Liu, T., Cheung, D. L., & Troisi, A. (2011). Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(48), 21461-21470. doi:10.1039/c1cp23084k
Theoretical modeling of electron injection and recombination rates in dye-sensitised solar cells (Conference Paper)
Martsinovich, N., Maggio, E., & Troisi, A. (2012). Theoretical modeling of electron injection and recombination rates in dye-sensitised solar cells. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 243. Retrieved from http://gateway.webofknowledge.com/
Theoretical modeling of metal-organic dyes and their electron injection properties in dye-sensitized solar cells (Conference Paper)
Martsinovich, N., Ambrosio, F., & Troisi, A. (2012). Theoretical modeling of metal-organic dyes and their electron injection properties in dye-sensitized solar cells. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 243. Retrieved from http://gateway.webofknowledge.com/
Transition from dynamic to static disorder in one-dimensional organic semiconductors (vol 131, 014703, 2009) (Journal article)
Troisi, A., & Cheung, D. L. (2012). Transition from dynamic to static disorder in one-dimensional organic semiconductors (vol 131, 014703, 2009). JOURNAL OF CHEMICAL PHYSICS, 136(4). doi:10.1063/1.3680263
Effect of the Anchoring Group on Electron Injection: Theoretical Study of Phosphonated Dyes for Dye-Sensitized Solar Cells (Journal article)
Ambrosio, F., Martsinovich, N., & Troisi, A. (2012). Effect of the Anchoring Group on Electron Injection: Theoretical Study of Phosphonated Dyes for Dye-Sensitized Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY C, 116(3), 2622-2629. doi:10.1021/jp209823t
2011
Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells (Journal article)
McMahon, D. P., Cheung, D. L., & Troisi, A. (2011). Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2(21), 2737-2741. doi:10.1021/jz201325g
Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity (Journal article)
McMahon, D. P., Cheung, D. L., Goris, L., Dacuna, J., Salleo, A., & Troisi, A. (2011). Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity. JOURNAL OF PHYSICAL CHEMISTRY C, 115(39), 19386-19393. doi:10.1021/jp207026s
Hall-Effect Measurements Probing the Degree of Charge-Carrier Delocalization in Solution-Processed Crystalline Molecular Semiconductors (Journal article)
Chang, J. -F., Sakanoue, T., Olivier, Y., Uemura, T., Dufourg-Madec, M. -B., Yeates, S. G., . . . Sirringhaus, H. (2011). Hall-Effect Measurements Probing the Degree of Charge-Carrier Delocalization in Solution-Processed Crystalline Molecular Semiconductors. PHYSICAL REVIEW LETTERS, 107(6). doi:10.1103/PhysRevLett.107.066601
High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells (Journal article)
Martsinovich, N., & Troisi, A. (2011). High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY C, 115(23), 11781-11792. doi:10.1021/jp2026847
Persistence time of charge carriers in defect states of molecular semiconductors (Journal article)
McMahon, D. P., & Troisi, A. (2011). Persistence time of charge carriers in defect states of molecular semiconductors. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(21), 10241-10248. doi:10.1039/c1cp20192a
Chiral Semiconductor Phases: The Optically Pure D-3(M-III(S,S-EDDS)](2) (D = TTF, TSF) Family (Journal article)
Chmel, N. P., Clarkson, G. J., Troisi, A., Turner, S. S., & Scott, P. (2011). Chiral Semiconductor Phases: The Optically Pure D-3(M-III(S,S-EDDS)](2) (D = TTF, TSF) Family. INORGANIC CHEMISTRY, 50(9), 4039-4046. doi:10.1021/ic102522k
Charge transport in high mobility molecular semiconductors: classical models and new theories (Journal article)
Troisi, A. (2011). Charge transport in high mobility molecular semiconductors: classical models and new theories. CHEMICAL SOCIETY REVIEWS, 40(5), 2347-2358. doi:10.1039/c0cs00198h
Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface (Journal article)
Liu, T., & Troisi, A. (2011). Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface. JOURNAL OF PHYSICAL CHEMISTRY C, 115(5), 2406-2415. doi:10.1021/jp109130y
Dynamic disorder in molecular semiconductors: Charge transport in two dimensions (Journal article)
Troisi, A. (2011). Dynamic disorder in molecular semiconductors: Charge transport in two dimensions. JOURNAL OF CHEMICAL PHYSICS, 134(3). doi:10.1063/1.3524314
The speed limit for sequential charge hopping in molecular materials (Journal article)
Troisi, A. (2011). The speed limit for sequential charge hopping in molecular materials. ORGANIC ELECTRONICS, 12(12), 1988-1991. doi:10.1016/j.orgel.2011.08.020
Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes (Journal article)
Martsinovich, N., & Troisi, A. (2011). Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes. ENERGY & ENVIRONMENTAL SCIENCE, 4(11), 4473-4495. doi:10.1039/c1ee01906f
2010
Electroniic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations (Journal article)
Martsinovich, N., Jones, D. R., & Troisi, A. (2010). Electroniic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations. JOURNAL OF PHYSICAL CHEMISTRY C, 114(51), 22659-22670. doi:10.1021/jp109756g
Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization (Journal article)
Cheung, D. L., & Troisi, A. (2010). Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization. JOURNAL OF PHYSICAL CHEMISTRY C, 114(48), 20479-20488. doi:10.1021/jp1049167
Quantum dynamic localization in the Holstein Hamiltonian at finite temperatures (Journal article)
Troisi, A. (2010). Quantum dynamic localization in the Holstein Hamiltonian at finite temperatures. PHYSICAL REVIEW B, 82(24). doi:10.1103/PhysRevB.82.245202
Determination of Kinetic Parameters of Enantiomerization of Benzothiadiazines by DCXplorer (Journal article)
Cannazza, G., Carrozzo, M. M., Battisti, U., Braghiroli, D., Parenti, C., Troisi, A., & Troisi, L. (2010). Determination of Kinetic Parameters of Enantiomerization of Benzothiadiazines by DCXplorer. CHIRALITY, 22(9), 789-797. doi:10.1002/chir.20838
Theories of the charge transport mechanism in ordered organic semiconductors (Conference Paper)
Troisi, A. (2010). Theories of the charge transport mechanism in ordered organic semiconductors. In Advances in Polymer Science Vol. 223 (pp. 259-300). doi:10.1007/12-2009-10
Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity (Journal article)
Vehoff, T., Baumeier, B., Troisi, A., & Andrienko, D. (2010). Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132(33), 11702-11708. doi:10.1021/ja104380c
Agent-Based Modeling for the 2D Molecular Self-Organization of Realistic Molecules (Journal article)
Fortuna, S., & Troisi, A. (2010). Agent-Based Modeling for the 2D Molecular Self-Organization of Realistic Molecules. JOURNAL OF PHYSICAL CHEMISTRY B, 114(31), 10151-10159. doi:10.1021/jp103950m
Organic Semiconductors: Impact of Disorder at Different Timescales (Journal article)
McMahon, D. P., & Troisi, A. (2010). Organic Semiconductors: Impact of Disorder at Different Timescales. CHEMPHYSCHEM, 11(10), 2067-2074. doi:10.1002/cphc.201000182
Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder (Journal article)
Vehoff, T., Chung, Y. S., Johnston, K., Troisi, A., Yoon, D. Y., & Andrienko, D. (2010). Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder. JOURNAL OF PHYSICAL CHEMISTRY C, 114(23), 10592-10597. doi:10.1021/jp101738g
A method to rapidly predict the charge injection rate in dye sensitized solar cells (Journal article)
Jones, D. R., & Troisi, A. (2010). A method to rapidly predict the charge injection rate in dye sensitized solar cells. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(18), 4625-4634. doi:10.1039/b926157e
Evaluation of the External Reorganization Energy of Polyacenes (Journal article)
McMahon, D. P., & Troisi, A. (2010). Evaluation of the External Reorganization Energy of Polyacenes. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1(6), 941-946. doi:10.1021/jz1001049
Modeling the Self-Assembly of Benzenedicarboxylic Acids Using Monte Carlo and Molecular Dynamics Simulations (Journal article)
Martsinovich, N., & Troisi, A. (2010). Modeling the Self-Assembly of Benzenedicarboxylic Acids Using Monte Carlo and Molecular Dynamics Simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 114(10), 4376-4388. doi:10.1021/jp911671b
Hexagonal Lattice Model of the Patterns Formed by Hydrogen-Bonded Molecules on the Surface (Journal article)
Fortuna, S., Cheung, D. L., & Troisi, A. (2010). Hexagonal Lattice Model of the Patterns Formed by Hydrogen-Bonded Molecules on the Surface. JOURNAL OF PHYSICAL CHEMISTRY B, 114(5), 1849-1858. doi:10.1021/jp9098649
Theories of the Charge Transport Mechanism in Ordered Organic Semiconductors (Chapter)
Troisi, A., Meller, G., Grasser, T., & Li, L. (2010). Theories of the Charge Transport Mechanism in Ordered Organic Semiconductors. In ORGANIC ELECTRONICS (Vol. 223, pp. 259-300). doi:10.1007/12_2009_10
2009
Packing Patterns of Silica Nanoparticles on Surfaces of Armored Polystyrene Latex Particles (Journal article)
Fortuna, S., Colard, C. A. L., Troisi, A., & Bon, S. A. F. (2009). Packing Patterns of Silica Nanoparticles on Surfaces of Armored Polystyrene Latex Particles. LANGMUIR, 25(21), 12399-12403. doi:10.1021/la9010289
An ad hoc tight binding method to study the electronic structure of semiconducting polymers (Journal article)
McMahon, D. P., & Troisi, A. (2009). An ad hoc tight binding method to study the electronic structure of semiconducting polymers. CHEMICAL PHYSICS LETTERS, 480(4-6), 210-214. doi:10.1016/j.cplett.2009.09.032
A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors (Journal article)
Cheung, D. L., McMahon, D. P., & Troisi, A. (2009). A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131(31), 11179-11186. doi:10.1021/ja903843c
An Artificial Intelligence Approach for Modeling Molecular Self-assembly: Agent-based Simulations of Rigid Molecules (Journal article)
Fortuna, S., & Troisi, A. (2009). An Artificial Intelligence Approach for Modeling Molecular Self-assembly: Agent-based Simulations of Rigid Molecules. JOURNAL OF PHYSICAL CHEMISTRY B, 113(29), 9877-9885. doi:10.1021/jp9030442
Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT (Journal article)
Cheung, D. L., McMahon, D. P., & Troisi, A. (2009). Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT. JOURNAL OF PHYSICAL CHEMISTRY B, 113(28), 9393-9401. doi:10.1021/jp904057m
Transition from dynamic to static disorder in one-dimensional organic semiconductors (Journal article)
Troisi, A., & Cheung, D. L. (2009). Transition from dynamic to static disorder in one-dimensional organic semiconductors. JOURNAL OF CHEMICAL PHYSICS, 131(1). doi:10.1063/1.3167406
Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals (Journal article)
Sleigh, J. P., McMahon, D. P., & Troisi, A. (2009). Effect of the intermolecular thermal motions on the tail of the electronic density of states in polyacene crystals. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 95(1), 147-152. doi:10.1007/s00339-008-5002-4
Molecular structure and phase behaviour of hairy-rod polymers (Journal article)
Cheung, D. L., & Troisi, A. (2009). Molecular structure and phase behaviour of hairy-rod polymers. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(12), 2105-2112. doi:10.1039/b818428c
Charge Transport in Semiconductors with Multiscale Conformational Dynamics (Journal article)
Troisi, A., Cheung, D. L., & Andrienko, D. (2009). Charge Transport in Semiconductors with Multiscale Conformational Dynamics. PHYSICAL REVIEW LETTERS, 102(11). doi:10.1103/PhysRevLett.102.116602
Probing local electric field and conformational switching in single-molecule break junctions (Journal article)
Rahimi, M., & Troisi, A. (2009). Probing local electric field and conformational switching in single-molecule break junctions. PHYSICAL REVIEW B, 79(11). doi:10.1103/PhysRevB.79.113413
Polymers as one-dimensional metals (Journal article)
Troisi, A. (2009). Polymers as one-dimensional metals. NATURE MATERIALS, 8(7), 538-539. doi:10.1038/nmat2482
2008
Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter (Journal article)
Cheung, D. L., & Troisi, A. (2008). Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(39), 5941-5952. doi:10.1039/b807750a
Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study (Journal article)
Troisi, A. (2008). Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study. JOURNAL OF PHYSICS-CONDENSED MATTER, 20(37). doi:10.1088/0953-8984/20/37/374111
On the mechanism of charge transport in pentacene (Journal article)
Laarhoven, H. A. V., Flipse, C. F. J., Koeberg, M., Bonn, M., Hendry, E., Orlandi, G., . . . Troisi, A. (2008). On the mechanism of charge transport in pentacene. JOURNAL OF CHEMICAL PHYSICS, 129(4). doi:10.1063/1.2955462
Self-assembly of sparsely distributed molecules: An efficient cluster algorithm (Journal article)
Bhattacharyay, A., & Troisi, A. (2008). Self-assembly of sparsely distributed molecules: An efficient cluster algorithm. CHEMICAL PHYSICS LETTERS, 458(1-3), 210-213. doi:10.1016/j.cplett.2008.04.052
Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function (Journal article)
Galperin, M., Ratner, M. A., Nitzan, A., & Troisi, A. (2008). Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function. SCIENCE, 319(5866), 1056-1060. doi:10.1126/science.1146556
2007
Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold (Journal article)
Long, D. P., & Troisi, A. (2007). Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(49), 15303-15310. doi:10.1021/ja074970z
Single molecule conductance of linear dithioalkanes in the liquid phase: Apparently activated transport-due to conformational flexibility (Journal article)
Jones, D. R., & Troisi, A. (2007). Single molecule conductance of linear dithioalkanes in the liquid phase: Apparently activated transport-due to conformational flexibility. JOURNAL OF PHYSICAL CHEMISTRY C, 111(39), 14567-14573. doi:10.1021/jp074351c
Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy (Journal article)
Troisi, A., Beebe, J. M., Picraux, L. B., van Zee, R. D., Stewart, D. R., Ratner, M. A., & Kushmerick, J. G. (2007). Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 104(36), 14255-14259. doi:10.1073/pnas.0704208104
Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene (Journal article)
Troisi, A. (2007). Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene. ADVANCED MATERIALS, 19(15), 2000-2004. doi:10.1002/adma.200700550
Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups (Journal article)
Troisi, A., & Ratner, M. A. (2007). Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9(19), 2421-2427. doi:10.1039/b702377d
2006
Synthesis and isomerization of N-alpha-aza-heteroaryl-beta-lactams (Journal article)
Troisi, L., Ronzini, L., Granito, C., Pindinelli, E., Troisi, A., & Pilati, T. (2006). Synthesis and isomerization of N-alpha-aza-heteroaryl-beta-lactams. TETRAHEDRON, 62(51), 12064-12070. doi:10.1016/j.tet.2006.09.075
Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions (Journal article)
Troisi, A., & Ratner, M. A. (2006). Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions. JOURNAL OF CHEMICAL PHYSICS, 125(21). doi:10.1063/1.2390698
Effects of hydration on molecular junction transport (Journal article)
Long, D. P., Lazorcik, J. L., Mantooth, B. A., Moore, M. H., Ratner, M. A., Troisi, A., . . . Shashidhar, R. (2006). Effects of hydration on molecular junction transport. NATURE MATERIALS, 5(11), 901-908. doi:10.1038/nmat1754
Molecular transport junctions: Propensity rules for inelastic electron tunneling spectra (Journal article)
Troisi, A., & Ratner, M. A. (2006). Molecular transport junctions: Propensity rules for inelastic electron tunneling spectra. NANO LETTERS, 6(8), 1784-1788. doi:10.1021/nl0609394
Charge dynamics through pi-stacked arrays of conjugated molecules: effect of dynamic disorder in different transport/transfer regimes (Journal article)
Troisi, A. (2006). Charge dynamics through pi-stacked arrays of conjugated molecules: effect of dynamic disorder in different transport/transfer regimes. MOLECULAR SIMULATION, 32(9), 707-716. doi:10.1080/08927020600857305
Advances in the theoretical understanding of inelastic electron scattering spectroscopy (Conference Paper)
Troisi, A. (2006). Advances in the theoretical understanding of inelastic electron scattering spectroscopy. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 231. Retrieved from http://gateway.webofknowledge.com/
Dynamics of the intermolecular transfer integral in crystalline organic semiconductors (Journal article)
Troisi, A., & Orlandi, G. (2006). Dynamics of the intermolecular transfer integral in crystalline organic semiconductors. JOURNAL OF PHYSICAL CHEMISTRY A, 110(11), 4065-4070. doi:10.1021/jp055432g
Charge-transport regime of crystalline organic semiconductors: Diffusion limited by thermal off-diagonal electronic disorder (Journal article)
Troisi, A., & Orlandi, G. (2006). Charge-transport regime of crystalline organic semiconductors: Diffusion limited by thermal off-diagonal electronic disorder. PHYSICAL REVIEW LETTERS, 96(8). doi:10.1103/PhysRevLett.96.086601
Molecular signatures in the transport properties of molecular wire junctions: What makes a junction "molecular"? (Journal article)
Troisi, A., & Ratner, M. A. (2006). Molecular signatures in the transport properties of molecular wire junctions: What makes a junction "molecular"?. SMALL, 2(2), 172-181. doi:10.1002/smll.200500201
2005
Electronic interactions and thermal disorder in molecular crystals containing cofacial pentacene units (Journal article)
Troisi, A., Orlandi, G., & Anthony, J. E. (2005). Electronic interactions and thermal disorder in molecular crystals containing cofacial pentacene units. CHEMISTRY OF MATERIALS, 17(20), 5024-5031. doi:10.1021/cm051150h
Modeling the inelastic electron tunneling spectra of molecular wire junctions (Journal article)
Troisi, A., & Ratner, M. A. (2005). Modeling the inelastic electron tunneling spectra of molecular wire junctions. PHYSICAL REVIEW B, 72(3). doi:10.1103/PhysRevB.72.033408
Band structure of the four pentacene polymorphs and effect on the hole mobility at low temperature (Journal article)
Troisi, A., & Orlandi, G. (2005). Band structure of the four pentacene polymorphs and effect on the hole mobility at low temperature. JOURNAL OF PHYSICAL CHEMISTRY B, 109(5), 1849-1856. doi:10.1021/jp0457489
An agent-based approach for modeling molecular self-organization (Journal article)
Troisi, A., Wong, V., & Ratner, M. A. (2005). An agent-based approach for modeling molecular self-organization. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 102(2), 255-260. doi:10.1073/pnas.0408308102
Self-assembly on multiple length scales: A Monte Carlo algorithm with data augmentation (Journal article)
Troisi, A., Wong, V., & Ratner, M. A. (2005). Self-assembly on multiple length scales: A Monte Carlo algorithm with data augmentation. JOURNAL OF CHEMICAL PHYSICS, 122(2). doi:10.1063/1.1831256
2004
All-atom numerical studies of self-assembly of Zwitterionic peptide amphiphiles (Journal article)
Tsonchev, S., Troisi, A., Schatz, G. C., & Ratner, M. A. (2004). All-atom numerical studies of self-assembly of Zwitterionic peptide amphiphiles. JOURNAL OF PHYSICAL CHEMISTRY B, 108(39), 15278-15284. doi:10.1021/jp047880e
Conformational molecular rectifiers (Journal article)
Troisi, A., & Ratner, M. A. (2004). Conformational molecular rectifiers. NANO LETTERS, 4(4), 591-595. doi:10.1021/nl0352088
On the structure and stability of self-assembled zwitterionic peptide amphiphiles. (Conference Paper)
Tsonchev, S., Troisi, A., Schatz, G. C., & Ratner, M. A. (2004). On the structure and stability of self-assembled zwitterionic peptide amphiphiles.. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY Vol. 227 (pp. U1034). Retrieved from http://gateway.webofknowledge.com/
On the structure and stability of self-assembled zwitterionic peptide amphiphiles: A theoretical study (Journal article)
Tsonchev, S., Troisi, A., Schatz, G. C., & Ratner, M. A. (2004). On the structure and stability of self-assembled zwitterionic peptide amphiphiles: A theoretical study. NANO LETTERS, 4(3), 427-431. doi:10.1021/nl0351439
Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: A computational study (Journal article)
Troisi, A., Ratner, M. A., & Zimmt, M. B. (2004). Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: A computational study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(7), 2215-2224. doi:10.1021/ja038905a
2003
Modulating charge-transfer interactions in topologically different porphyrin-C-60 dyads (Journal article)
Guldi, D. M., Hirsch, A., Scheloske, M., Dietel, E., Troisi, A., Zerbetto, F., & Prato, M. (2003). Modulating charge-transfer interactions in topologically different porphyrin-C-60 dyads. CHEMISTRY-A EUROPEAN JOURNAL, 9(20), 4968-4979. doi:10.1002/chem.200304995
A rate constant expression for charge transfer through fluctuating bridges (Journal article)
Troisi, A., Nitzan, A., & Ratner, M. A. (2003). A rate constant expression for charge transfer through fluctuating bridges. JOURNAL OF CHEMICAL PHYSICS, 119(12), 5782-5788. doi:10.1063/1.1601600
Vibronic effects in off-resonant molecular wire conduction (Journal article)
Troisi, A., Ratner, M. A., & Nitzan, A. (2003). Vibronic effects in off-resonant molecular wire conduction. JOURNAL OF CHEMICAL PHYSICS, 118(13), 6072-6082. doi:10.1063/1.1556854
Construction of electronic diabatic states within a molecular orbital scheme (Journal article)
Troisi, A., & Orlandi, G. (2003). Construction of electronic diabatic states within a molecular orbital scheme. JOURNAL OF CHEMICAL PHYSICS, 118(12), 5356-5363. doi:10.1063/1.1555118
2002
Molecular rectification through electric field induced conformational changes (Journal article)
Troisi, A., & Ratner, M. A. (2002). Molecular rectification through electric field induced conformational changes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(49), 14528-14529. doi:10.1021/ja028281t
Hole migration in DNA: a theoretical analysis of the role of structural fluctuations (Journal article)
Troisi, A., & Orlandi, G. (2002). Hole migration in DNA: a theoretical analysis of the role of structural fluctuations. JOURNAL OF PHYSICAL CHEMISTRY B, 106(8), 2093-2101. doi:10.1021/jp0133182
Structure and photophysics of an old, new molecule: 1,3,6,8-tetraazatricyclo[4.4.1.1(3,8)]dodecane (Journal article)
Zwier, J. M., Brouwer, A. M., Buma, W. J., Troisi, A., & Zerbetto, F. (2002). Structure and photophysics of an old, new molecule: 1,3,6,8-tetraazatricyclo[4.4.1.1(3,8)]dodecane. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(1), 149-158. doi:10.1021/ja016971b
2001
Parallel (face-to-face) versus perpendicular (edge-to-face) alignment of electron donors and acceptors in fullerene porphyrin dyads: The importance of orientation in electron transfer (Journal article)
Guldi, D. M., Luo, C. P., Prato, M., Troisi, A., Zerbetto, F., Scheloske, M., . . . Hirsch, A. (2001). Parallel (face-to-face) versus perpendicular (edge-to-face) alignment of electron donors and acceptors in fullerene porphyrin dyads: The importance of orientation in electron transfer. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123(37), 9166-9167. doi:10.1021/ja004104l
Parallel (face-to-face) versus perpendicular (edge-to-face) alignment of electron donors and acceptors in fullerene porphyrin dyads: the importance of orientation in electron transfer. (Journal article)
Guldi, D. M., Luo, C., Prato, M., Troisi, A., Zerbetto, F., Scheloske, M., . . . Hirsch, A. (2001). Parallel (face-to-face) versus perpendicular (edge-to-face) alignment of electron donors and acceptors in fullerene porphyrin dyads: the importance of orientation in electron transfer.. Journal of the American Chemical Society, 123(37), 9166-9167. doi:10.1021/ja004104l
The hole transfer in DNA: calculation of electron coupling between close bases (Journal article)
Troisi, A., & Orlandi, G. (2001). The hole transfer in DNA: calculation of electron coupling between close bases. CHEMICAL PHYSICS LETTERS, 344(5-6), 509-518. doi:10.1016/S0009-2614(01)00792-8
A quantum-mechanical description of macrocyclic ring rotation in benzylic amide [2]catenanes (Journal article)
Leigh, D. A., Troisi, A., & Zerbetto, F. (2001). A quantum-mechanical description of macrocyclic ring rotation in benzylic amide [2]catenanes. CHEMISTRY-A EUROPEAN JOURNAL, 7(7), 1450-1454. doi:3.0.CO;2-N">10.1002/1521-3765(20010401)7:7<1450::AID-CHEM1450>3.0.CO;2-N
DOI: 10.1002/1521-3765(20010401)7:7<1450::AID-CHEM1450>3.0.CO;2-N
2000
Reducing molecular shuttling to a single dimension (Journal article)
Leigh, D. A., Troisi, A., & Zerbetto, F. (2000). Reducing molecular shuttling to a single dimension. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 39(2), 350-+. doi:3.3.CO;2-4">10.1002/(SICI)1521-3773(20000117)39:2<350::AID-ANIE350>3.3.CO;2-4
DOI: 10.1002/(SICI)1521-3773(20000117)39:2<350::AID-ANIE350>3.3.CO;2-4
1999
Valencies of a small fullerene: structures and energetics of C24H2m (Journal article)
Fowler, P. W., Heine, T., & Troisi, A. (1999). Valencies of a small fullerene: structures and energetics of C24H2m. CHEMICAL PHYSICS LETTERS, 312(2-4), 77-84. doi:10.1016/S0009-2614(99)00932-X
The heptakisoctahedral group and its relevance to carbon allotropes with negative curvature (Journal article)
Ceulemans, A., King, R. B., Bovin, S. A., Rogers, K. M., Troisi, A., & Fowler, P. W. (1999). The heptakisoctahedral group and its relevance to carbon allotropes with negative curvature. JOURNAL OF MATHEMATICAL CHEMISTRY, 26(1-3), 101-123. doi:10.1023/A:1019129827020
Simulation of STM images from commercially available software (Journal article)
Orlandi, G., Troisi, A., & Zerbetto, F. (1999). Simulation of STM images from commercially available software. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121(23), 5392-5395. doi:10.1021/ja983643b
Independent sets and the prediction of addition patterns for higher fullerenes (Journal article)
Fowler, P. W., Rogers, K. M., Somers, K. R., & Troisi, A. (1999). Independent sets and the prediction of addition patterns for higher fullerenes. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, (10), 2023-2027. doi:10.1039/a905405g