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Alessandro Troisi

Professor Alessandro Troisi

Contact

A.Troisi@liverpool.ac.uk

Troisi Group website

+44 (0)151 795 7345 Ext. 7345

Publications

Selected publications

  1. A map of high-mobility molecular semiconductors (Journal article - 2017)
  2. Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions (Journal article - 2016)
  3. Singlet fission molecules among known compounds: finding a few needles in a haystack (Journal article - 2019)
  4. Combining electronic and structural features in machine learning models to predict organic solar cells properties (Journal article - 2019)
  5. High-throughput virtual screening for organic electronics: a comparative study of alternative strategies (Journal article - 2021)
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2024

Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra.

Wu, X., Xie, X., & Troisi, A. (2024). Calibration of several first excited state properties for organic molecules through systematic comparison of TDDFT with experimental spectra.. J Mater Chem C Mater. doi:10.1039/d4tc03511a

DOI
10.1039/d4tc03511a
Journal article

Organic super-reducing photocatalysts generate solvated electrons <i>via</i> two consecutive photon induced processes.

Villa, M., Fermi, A., Calogero, F., Wu, X., Gualandi, A., Cozzi, P. G., . . . Ceroni, P. (2024). Organic super-reducing photocatalysts generate solvated electrons <i>via</i> two consecutive photon induced processes.. Chemical science. doi:10.1039/d4sc04518a

DOI
10.1039/d4sc04518a
Journal article

The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors.

Burke, C., Landi, A., & Troisi, A. (2024). The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors.. Materials horizons. doi:10.1039/d4mh00706a

DOI
10.1039/d4mh00706a
Journal article

Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers.

LeCroy, G., Ghosh, R., Sommerville, P., Burke, C., Makki, H., Rozylowicz, K., . . . Salleo, A. (2024). Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers.. Journal of the American Chemical Society, 146(31), 21778-21790. doi:10.1021/jacs.4c06006

DOI
10.1021/jacs.4c06006
Journal article

Guidelines for Material Design in Semitransparent Organic Solar Cells

Forberich, K., Troisi, A., Liu, C., Wagner, M., Brabec, C. J., & Egelhaaf, H. (2024). Guidelines for Material Design in Semitransparent Organic Solar Cells. Advanced Functional Materials, 34(28). doi:10.1002/adfm.202314116

DOI
10.1002/adfm.202314116
Journal article

From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery

DOI
10.26434/chemrxiv-2024-sch7d
Preprint

2023

Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules

DOI
10.26434/chemrxiv-2023-h02j4
Preprint

Microstructural model of Indacenodithiophene-co-benzothiadiazole Polymer: π-crossing interactions and their potential impact on charge transport

DOI
10.26434/chemrxiv-2023-bt02b
Preprint

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

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
Journal article

Do Specific Ion Effects Influence the Physical Chemistry of Aqueous Graphene-Based Supercapacitors? Perspectives from Multiscale Qmmd Simulations

DOI
10.2139/ssrn.4340446
Preprint

2022

Quantitative Hole Mobility Simulation and Validation in Substituted Acenes

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
Journal article

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

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
Journal article

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

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
Journal article

2021

Determining usefulness of machine learning in materials discovery using simulated research landscapes

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
Journal article

Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers

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
Journal article

2020

Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell

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
Journal article

Ethylene Glycol-Based Side Chain Length Engineering in Polythiophenes and its Impact on Organic Electrochemical Transistor Performance

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
Journal article

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

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
Journal article

Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

DOI
10.26434/chemrxiv.12226859.v1
Preprint

2019

On the arrangement of chromophores in light harvesting complexes: chance <i>versus</i> design

Claridge, K., Padula, D., & Troisi, A. (2020). On the arrangement of chromophores in light harvesting complexes: chance <i>versus</i> design. FARADAY DISCUSSIONS, 221, 133-149. doi:10.1039/c9fd00045c

DOI
10.1039/c9fd00045c
Journal article

Quantum coherence in complex environments: general discussion

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
Journal article

Spectroscopic signatures of quantum effects: general discussion

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
Journal article

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

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
Journal article

Concurrent Optimization of Organic Donor-Acceptor Pairs through Machine Learning

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
Journal article

2018

2017

Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted <SUP>13</SUP>C-Rubrene

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 <SUP>13</SUP>C-Rubrene. ADVANCED ELECTRONIC MATERIALS, 3(4). doi:10.1002/aelm.201700018

DOI
10.1002/aelm.201700018
Journal article

How Many Parameters Actually Affect the Mobility of Conjugated Polymers?

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
Journal article

Vibronic enhancement of excitation energy transport: Interplay between local and non-local exciton-phonon interactions

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
Journal article

Effective Polarization in Pairwise Potentials at the Graphene-Electrolyte Interface

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
Journal article

Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells

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
Journal article

2016

Very Large π-Conjugation Despite Strong Nonplanarity: A Path for Designing New Semiconducting Polymers

Troisi, A., & Shaw, A. (2016). Very Large π-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
Journal article

Unexpected Like-Charge Self-Assembly of a Biguanide-Based Antimicrobial Polyelectrolyte

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
Journal article

A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO<sub>2</sub> on anatase(101)

Ip, C. M., & Troisi, A. (2016). A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO<sub>2</sub> on anatase(101). PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(36), 25010-25021. doi:10.1039/c6cp02642g

DOI
10.1039/c6cp02642g
Journal article

Does the Donor-π-Acceptor Character of Dyes Improve the Efficiency of Dye-Sensitized Solar Cells?

Ip, C. M., & Troisi, A. (2016). Does the Donor-π-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
Journal article

Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach

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
Journal article

Exciton Dynamics in Phthalocyanine Molecular Crystals

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
Journal article

Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder

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
Journal article

Continuum and atomistic description of excess electrons in TiO<sub>2</sub>

Maggio, E., Martsinovich, N., & Troisi, A. (2016). Continuum and atomistic description of excess electrons in TiO<sub>2</sub>. JOURNAL OF PHYSICS-CONDENSED MATTER, 28(7). doi:10.1088/0953-8984/28/7/074004

DOI
10.1088/0953-8984/28/7/074004
Journal article

Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions

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
Journal article

Charge transport perpendicular to the high mobility plane in organic crystals: Bandlike temperature dependence maintained despite hundredfold anisotropy

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
Journal article

2015

Developing accurate molecular mechanics force fields for conjugated molecular systems

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
Journal article

Charge Dynamics in Organic Photovoltaic Materials: Interplay between Quantum Diffusion and Quantum Relaxation

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
Journal article

A very general rate expression for charge hopping in semiconducting polymers

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
Journal article

Excitonic couplings between molecular crystal pairs by a multistate approximation

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
Journal article

Dynamics of the Excitonic Coupling in Organic Crystals

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
Journal article

2014

Narrower Bands with Better Charge Transport: The Counterintuitive Behavior of Semiconducting Copolymers

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
Journal article

Singlet fission in linear chains of molecules

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
Journal article

Modulating the Exciton Dissociation Rate by up to More than Two Orders of Magnitude by Controlling the Alignment of LUMO+1 in Organic Photovoltaics

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
Journal article

Charge generation mechanism in organic solar cells

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
Journal article

Predicting with confidence the efficiency of new dyes in dye sensitized solar cells

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
Journal article

Direct Optical Generation of Long-Range Charge-Transfer States in Organic Photovoltaics

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
Journal article

Charge Diffusion in Semiconducting Polymers: Analytical Relation between Polymer Rigidity and Time Scales for Intrachain and Interchain Hopping

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
Journal article

Theory of charge hopping along a disordered polymer chain

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
Journal article

An expression for the bridge-mediated electron transfer rate in dye-sensitized solar cells

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
Journal article

Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires

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
Journal article

Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations

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
Journal article

Understanding the Microscopic Origin of the Very High Charge Mobility in PBTTT: Tolerance of Thermal Disorder

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
Journal article

Exploiting Quantum Interference in Dye Sensitized Solar Cells

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
Journal article

Morphology and Charge Transport in P3HT: A Theorist's Perspective

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
Chapter

2013

Theory of the Charge Recombination Reaction at the Semiconductor-Adsorbate Interface in the Presence of Defects

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
Journal article

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

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
Journal article

Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering

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
Journal article

Relation between Structure and Electronic Properties of Amorphous MEH-PPV Polymers

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
Journal article

How quasi-free holes and electrons are generated in organic photovoltaic interfaces

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
Journal article

Theoretical evidence of multiple dye regeneration mechanisms in dye-sensitized solar cells

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
Journal article

What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them

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
Journal article

Using Orbital Symmetry to Minimize Charge Recombination in Dye-Sensitized Solar Cells

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
Journal article

Charge Injection Rates in Hybrid Nanosilicon-Polythiophene Bulk Heterojunction Solar Cells

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
Journal article

2012

Adsorption and electron injection of the N3 metal-organic dye on the TiO<sub>2</sub> rutile (110) surface

Martsinovich, N., Ambrosio, F., & Troisi, A. (2012). Adsorption and electron injection of the N3 metal-organic dye on the TiO<sub>2</sub> rutile (110) surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(48), 16668-16676. doi:10.1039/c2cp42350b

DOI
10.1039/c2cp42350b
Journal article

Theoretical study of charge recombination at the TiO<sub>2</sub>-electrolyte interface in dye sensitised solar cells

Maggio, E., Martsinovich, N., & Troisi, A. (2012). Theoretical study of charge recombination at the TiO<sub>2</sub>-electrolyte interface in dye sensitised solar cells. JOURNAL OF CHEMICAL PHYSICS, 137(22). doi:10.1063/1.4737101

DOI
10.1063/1.4737101
Journal article

How TiO<sub>2</sub> crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser

Martsinovich, N., & Troisi, A. (2012). How TiO<sub>2</sub> 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
Journal article

A predictive theory of charge separation in organic photovoltaics interfaces

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
Conference Paper

Long-range exciton dissociation in organic solar cells

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
Journal article

What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?

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
Journal article

Evaluating Charge Recombination Rate in Dye-Sensitized Solar Cells from Electronic Structure Calculations

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
Journal article

Transition from dynamic to static disorder in one-dimensional organic semiconductors (vol 131, 014703, 2009)

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
Journal article

Effect of the Anchoring Group on Electron Injection: Theoretical Study of Phosphonated Dyes for Dye-Sensitized Solar Cells

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
Journal article

Effect of the anchoring group on electron injection: Theoretical study of phosphonated dyes for dye-sensitized solar cells

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/

Conference Paper

Charge separation rates between a donor and a cluster of acceptors: Impact on the physics of organic photovoltaics interfaces

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/

Conference Paper

Relation between the microstructure and charge transport in polymers used in solar cells

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/

Conference Paper

Theoretical modeling of electron injection and recombination rates in dye-sensitised solar cells

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/

Conference Paper

Theoretical modeling of metal-organic dyes and their electron injection properties in dye-sensitized solar cells

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/

Conference Paper

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

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
Journal article

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

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
Journal article

Relation between Microstructure and Charge Transport in Polymers of Different Regioregularity

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
Journal article

Hall-Effect Measurements Probing the Degree of Charge-Carrier Delocalization in Solution-Processed Crystalline Molecular Semiconductors

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
Journal article

High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells

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
Journal article

Persistence time of charge carriers in defect states of molecular semiconductors

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
Journal article

Chiral Semiconductor Phases: The Optically Pure D<sub>3</sub>(M<SUP>III</SUP>(<i>S</i>,<i>S</i>-EDDS)]<sub>2</sub> (D = TTF, TSF) Family

Chmel, N. P., Clarkson, G. J., Troisi, A., Turner, S. S., & Scott, P. (2011). Chiral Semiconductor Phases: The Optically Pure D<sub>3</sub>(M<SUP>III</SUP>(<i>S</i>,<i>S</i>-EDDS)]<sub>2</sub> (D = TTF, TSF) Family. INORGANIC CHEMISTRY, 50(9), 4039-4046. doi:10.1021/ic102522k

DOI
10.1021/ic102522k
Journal article

Charge transport in high mobility molecular semiconductors: classical models and new theories

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
Journal article

Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface

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
Journal article

Dynamic disorder in molecular semiconductors: Charge transport in two dimensions

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
Journal article

The speed limit for sequential charge hopping in molecular materials

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
Journal article

Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

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
Journal article

2010

Electroniic Structure of TiO<sub>2</sub> Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations

Martsinovich, N., Jones, D. R., & Troisi, A. (2010). Electroniic Structure of TiO<sub>2</sub> 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
Journal article

Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization

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
Journal article

Quantum dynamic localization in the Holstein Hamiltonian at finite temperatures

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
Journal article

Determination of Kinetic Parameters of Enantiomerization of Benzothiadiazines by DCXplorer

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
Journal article

Theories of the charge transport mechanism in ordered organic semiconductors

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
Conference Paper

Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity

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
Journal article

Agent-Based Modeling for the 2D Molecular Self-Organization of Realistic Molecules

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
Journal article

Organic Semiconductors: Impact of Disorder at Different Timescales

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
Journal article

Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder

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
Journal article

A method to rapidly predict the charge injection rate in dye sensitized solar cells

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
Journal article

Evaluation of the External Reorganization Energy of Polyacenes

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
Journal article

Modeling the Self-Assembly of Benzenedicarboxylic Acids Using Monte Carlo and Molecular Dynamics Simulations

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
Journal article

Hexagonal Lattice Model of the Patterns Formed by Hydrogen-Bonded Molecules on the Surface

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
Journal article

Theories of the Charge Transport Mechanism in Ordered Organic Semiconductors

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
Chapter

2009

Packing Patterns of Silica Nanoparticles on Surfaces of Armored Polystyrene Latex Particles

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
Journal article

An <i>ad hoc</i> tight binding method to study the electronic structure of semiconducting polymers

McMahon, D. P., & Troisi, A. (2009). An <i>ad hoc</i> 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
Journal article

A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors

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
Journal article

An Artificial Intelligence Approach for Modeling Molecular Self-assembly: Agent-based Simulations of Rigid Molecules

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
Journal article

Computational Study of the Structure and Charge-Transfer Parameters in Low-Molecular-Mass P3HT

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
Journal article

Transition from dynamic to static disorder in one-dimensional organic semiconductors

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
Journal article

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

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
Journal article

Molecular structure and phase behaviour of hairy-rod polymers

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
Journal article

Charge Transport in Semiconductors with Multiscale Conformational Dynamics

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
Journal article

Probing local electric field and conformational switching in single-molecule break junctions

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
Journal article

Polymers as one-dimensional metals

Troisi, A. (2009). Polymers as one-dimensional metals. NATURE MATERIALS, 8(7), 538-539. doi:10.1038/nmat2482

DOI
10.1038/nmat2482
Journal article

2008

Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter

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
Journal article

Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study

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
Journal article

On the mechanism of charge transport in pentacene

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
Journal article

Self-assembly of sparsely distributed molecules: An efficient cluster algorithm

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
Journal article

Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function

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
Journal article

2007

Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold

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
Journal article

Single molecule conductance of linear dithioalkanes in the liquid phase: Apparently activated transport-due to conformational flexibility

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
Journal article

Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy

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
Journal article

Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene

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
Journal article

Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups

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
Journal article

2006

Synthesis and isomerization of <i>N</i>-α-aza-heteroaryl-β-lactams

Troisi, L., Ronzini, L., Granito, C., Pindinelli, E., Troisi, A., & Pilati, T. (2006). Synthesis and isomerization of <i>N</i>-α-aza-heteroaryl-β-lactams. TETRAHEDRON, 62(51), 12064-12070. doi:10.1016/j.tet.2006.09.075

DOI
10.1016/j.tet.2006.09.075
Journal article

Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions

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
Journal article

Effects of hydration on molecular junction transport

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
Journal article

Charge dynamics through pi-stacked arrays of conjugated molecules: effect of dynamic disorder in different transport/transfer regimes

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
Journal article

Molecular transport junctions: Propensity rules for inelastic electron tunneling spectra

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
Journal article

Dynamics of the intermolecular transfer integral in crystalline organic semiconductors

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
Journal article

Charge-transport regime of crystalline organic semiconductors: Diffusion limited by thermal off-diagonal electronic disorder

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
Journal article

Molecular signatures in the transport properties of molecular wire junctions: What makes a junction "molecular"?

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
Journal article

Advances in the theoretical understanding of inelastic electron scattering spectroscopy

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/

Conference Paper

2005

Electronic interactions and thermal disorder in molecular crystals containing cofacial pentacene units

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
Journal article

Modeling the inelastic electron tunneling spectra of molecular wire junctions

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
Journal article

Band structure of the four pentacene polymorphs and effect on the hole mobility at low temperature

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
Journal article

An agent-based approach for modeling molecular self-organization

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
Journal article

Self-assembly on multiple length scales: A Monte Carlo algorithm with data augmentation

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
Journal article

2004

All-atom numerical studies of self-assembly of Zwitterionic peptide amphiphiles

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
Journal article

Conformational molecular rectifiers

Troisi, A., & Ratner, M. A. (2004). Conformational molecular rectifiers. NANO LETTERS, 4(4), 591-595. doi:10.1021/nl0352088

DOI
10.1021/nl0352088
Journal article

On the structure and stability of self-assembled zwitterionic peptide amphiphiles: A theoretical study

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
Journal article

Dynamic nature of the intramolecular electronic coupling mediated by a solvent molecule: A computational study

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
Journal article

On the structure and stability of self-assembled zwitterionic peptide amphiphiles.

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/

Conference Paper

2003

Modulating charge-transfer interactions in topologically different porphyrin-C<sub>60</sub> dyads

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<sub>60</sub> dyads. CHEMISTRY-A EUROPEAN JOURNAL, 9(20), 4968-4979. doi:10.1002/chem.200304995

DOI
10.1002/chem.200304995
Journal article

A rate constant expression for charge transfer through fluctuating bridges

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
Journal article

Vibronic effects in off-resonant molecular wire conduction

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
Journal article

Construction of electronic diabatic states within a molecular orbital scheme

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
Journal article

2002

Molecular rectification through electric field induced conformational changes

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
Journal article

Hole migration in DNA: a theoretical analysis of the role of structural fluctuations

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
Journal article

Structure and photophysics of an old, new molecule:: 1,3,6,8-tetraazatricyclo[4.4.1.1<SUP>3,8</SUP>]dodecane

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<SUP>3,8</SUP>]dodecane. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 124(1), 149-158. doi:10.1021/ja016971b

DOI
10.1021/ja016971b
Journal article

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.

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
Journal article

The hole transfer in DNA: calculation of electron coupling between close bases

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
Journal article

A quantum-mechanical description of macrocyclic ring rotation in benzylic amide [2]catenanes

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
Journal article

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

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
Journal article

2000

Reducing molecular shuttling to a single dimension

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
Journal article

1999

Valencies of a small fullerene:: structures and energetics of C<sub>24</sub>H<sub>2<i>m</i></sub>

Fowler, P. W., Heine, T., & Troisi, A. (1999). Valencies of a small fullerene:: structures and energetics of C<sub>24</sub>H<sub>2<i>m</i></sub>. CHEMICAL PHYSICS LETTERS, 312(2-4), 77-84. doi:10.1016/S0009-2614(99)00932-X

DOI
10.1016/S0009-2614(99)00932-X
Journal article

The heptakisoctahedral group and its relevance to carbon allotropes with negative curvature

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
Journal article

Simulation of STM images from commercially available software

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
Journal article

Independent sets and the prediction of addition patterns for higher fullerenes

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
Journal article