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)
Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions (Journal article - 2016)
Singlet fission molecules among known compounds: finding a few needles in a haystack (Journal article - 2019)
Combining electronic and structural features in machine learning models to predict organic solar cells properties (Journal article - 2019)
High-throughput virtual screening for organic electronics: a comparative study of alternative strategies (Journal article - 2021)

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2023

Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization. (Journal article)

Xie, X., & Troisi, A. (2023). Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization.. The journal of physical chemistry letters, 14(17), 4119-4126. doi:10.1021/acs.jpclett.3c00749

DOI: 10.1021/acs.jpclett.3c00749

Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations (Journal article)

Elliott, J. D., Chiricotto, M., Troisi, A., & Carbone, P. (2023). Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations. CARBON, 207, 292-304. doi:10.1016/j.carbon.2023.03.019

DOI: 10.1016/j.carbon.2023.03.019

Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model (Journal article)

Landi, A., Reisjalali, M., Elliott, J. D., Matta, M., Carbone, P., & Troisi, A. (2023). Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model. JOURNAL OF MATERIALS CHEMISTRY C. doi:10.1039/d2tc05103f

DOI: 10.1039/d2tc05103f

2022

Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations (Journal article)

Makki, H., & Troisi, A. (2022). Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations. JOURNAL OF MATERIALS CHEMISTRY C, 10(42), 16126-16137. doi:10.1039/d2tc03158b

DOI: 10.1039/d2tc03158b

Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery (Journal article)

Shi, L., Xie, X., & Troisi, A. (2022). Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery. JOURNAL OF CHEMICAL PHYSICS, 157(13). doi:10.1063/5.0102857

DOI: 10.1063/5.0102857

Screening semiconducting polymers to discover design principles for tuning charge carrier mobility (Journal article)

Manurung, R., & Troisi, A. (2022). Screening semiconducting polymers to discover design principles for tuning charge carrier mobility. JOURNAL OF MATERIALS CHEMISTRY C, 10(38), 14319-14333. doi:10.1039/d2tc02527b

DOI: 10.1039/d2tc02527b

Data-Driven Analysis of Hole-Transporting Materials for Perovskite Solar Cells Performance (Journal article)

del Cueto, M., Rawski-Furman, C., Arago, J., Orti, E., & Troisi, A. (2022). Data-Driven Analysis of Hole-Transporting Materials for Perovskite Solar Cells Performance. JOURNAL OF PHYSICAL CHEMISTRY C. doi:10.1021/acs.jpcc.2c04725

DOI: 10.1021/acs.jpcc.2c04725

Quantitative Hole Mobility Simulation and Validation in Substituted Acenes (Journal article)

Vong, D., Nematiaram, T., Dettmann, M. A., Murrey, T. L., Cavalcante, L. S. R., Gurses, S. M., . . . Moule, A. J. (2022). Quantitative Hole Mobility Simulation and Validation in Substituted Acenes. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13(24), 5530-5537. doi:10.1021/acs.jpclett.2c00898

DOI: 10.1021/acs.jpclett.2c00898

Efficient Electronic Tunneling Governs Transport in Conducting Polymer-Insulator Blends (Journal article)

Keene, S. T., Michaels, W., Melianas, A., Quill, T. J., Fuller, E. J., Giovannitti, A., . . . Salleo, A. (2022). Efficient Electronic Tunneling Governs Transport in Conducting Polymer-Insulator Blends. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144(23), 10368-10376. doi:10.1021/jacs.2c02139

DOI: 10.1021/jacs.2c02139

Limitations of machine learning models when predicting compounds with completely new chemistries: possible improvements applied to the discovery of new non-fullerene acceptors. (Journal article)

Zhao, Z. -W., Del Cueto, M., & Troisi, A. (2022). Limitations of machine learning models when predicting compounds with completely new chemistries: possible improvements applied to the discovery of new non-fullerene acceptors.. Digital discovery, 1(3), 266-276. doi:10.1039/d2dd00004k

DOI: 10.1039/d2dd00004k

Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening (Journal article)

Nematiaram, T., & Troisi, A. (2022). Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening. CHEMISTRY OF MATERIALS, 34(9), 4050-4061. doi:10.1021/acs.chemmater.2c00281

DOI: 10.1021/acs.chemmater.2c00281

Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors (Journal article)

Reisjalali, M., Manurung, R., Carbone, P., & Troisi, A. (2022). Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors. MOLECULAR SYSTEMS DESIGN & ENGINEERING, 7(3), 294-305. doi:10.1039/d1me00165e

DOI: 10.1039/d1me00165e

Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds (Journal article)

Omar, O. H., Nematiaram, T., Troisi, A., & Padula, D. (2022). Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds. SCIENTIFIC DATA, 9(1). doi:10.1038/s41597-022-01142-7

DOI: 10.1038/s41597-022-01142-7

Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission (Journal article)

Xie, X., & Troisi, A. (2022). Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 18(1), 394-405. doi:10.1021/acs.jctc.1c00831

DOI: 10.1021/acs.jctc.1c00831

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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., Kien, N. C., . . . 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

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

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

DOI: 10.1021/acs.jpclett.9b03696

2019

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

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

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

DOI: 10.1039/C9FD90074H

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

DOI: 10.26434/chemrxiv.11323016

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors (Journal article)

DOI: 10.26434/chemrxiv.11323016.v1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

DOI: 10.1021/jp210558x

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

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

DOI: 10.1021/jp209823t

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 https://www.webofscience.com/

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 https://www.webofscience.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 https://www.webofscience.com/

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 https://www.webofscience.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 https://www.webofscience.com/

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 (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

DOI: 10.1039/c1cp23084k

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

DOI: 10.1021/jp9098649

Theories of the Charge Transport Mechanism in Ordered Organic Semiconductors (Chapter)

Troisi, A. (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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

DOI: 10.1038/nmat1754

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

DOI: 10.1080/08927020600857305

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

DOI: 10.1021/nl0609394

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

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

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

DOI: 10.1002/smll.200500201

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 https://www.webofscience.com/

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

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

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

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

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

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

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

DOI: 10.1021/nl0352088

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

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

DOI: 10.1021/ja038905a

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 https://www.webofscience.com/

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

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

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

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

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

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

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

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., 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

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

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

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

DOI: 10.1021/ja004104l

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:3.0.CO;2-D">10.1002/(SICI)1521-3773(20000117)39:2<350::AID-ANIE350>3.0.CO;2-D

DOI: 10.1002/(SICI)1521-3773(20000117)39:2<350::AID-ANIE350>3.0.CO;2-D

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

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

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

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

DOI: 10.1039/a905405g