Publications
Selected publications
- A map of high-mobility molecular semiconductors (Journal article - 2017)
- 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)
- The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors. (Journal article - 2024)
- Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization. (Journal article - 2023)
- On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It (Journal article - 2020)
2024
Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS
Guruge, A. G., Makki, H., & Troisi, A. (n.d.). Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS. Journal of Materials Chemistry C. doi:10.1039/d4tc03066d
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.. Journal of materials chemistry. C, 12(46), 18886-18892. doi:10.1039/d4tc03511a
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers.
Prodhan, S., & Troisi, A. (2024). Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers.. Journal of chemical theory and computation, 20(22), 10147-10157. doi:10.1021/acs.jctc.4c01131
First-principles quantum Monte Carlo study of charge-carrier mobility in organic molecular semiconductors
Ostmeyer, J., Nematiaram, T., Troisi, A., & Buividovich, P. (n.d.). First-principles quantum Monte Carlo study of charge-carrier mobility in organic molecular semiconductors. Physical Review Applied, 22(3). doi:10.1103/physrevapplied.22.l031004
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
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
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
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
Framework for a High-Throughput Screening Method to Assess Polymer/Plasticizer Miscibility: The Case of Hydrocarbons in Polyolefins.
Smith, L., Karimi-Varzaneh, H. A., Finger, S., Giunta, G., Troisi, A., & Carbone, P. (2024). Framework for a High-Throughput Screening Method to Assess Polymer/Plasticizer Miscibility: The Case of Hydrocarbons in Polyolefins.. Macromolecules, 57(10), 4637-4647. doi:10.1021/acs.macromol.3c01764
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery.
Burke, C., Makki, H., & Troisi, A. (2024). From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery.. Journal of chemical theory and computation, 20(9), 4019-4028. doi:10.1021/acs.jctc.3c01417
The Conductance Isotope Effect in Oligophenylene Imine Molecular Wires Depends on the Number and Spacing of <sup>13</sup>C-Labeled Phenylene Rings.
Colin-Molina, A., Nematiaram, T., Cheung, A. M. H., Troisi, A., & Frisbie, C. D. (2024). The Conductance Isotope Effect in Oligophenylene Imine Molecular Wires Depends on the Number and Spacing of <sup>13</sup>C-Labeled Phenylene Rings.. ACS nano, 18(10), 7444-7454. doi:10.1021/acsnano.3c11327
Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents.
Ding, C., Xie, X., Chen, L., & Troisi, A. (2024). Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents.. Journal of chemical theory and computation, 20(3), 1252-1262. doi:10.1021/acs.jctc.3c01302
Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules.
Xie, Z., Evangelopoulos, X., Omar, Ö. H., Troisi, A., Cooper, A. I., & Chen, L. (2024). Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules.. Chemical science, 15(2), 500-510. doi:10.1039/d3sc04610a
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery
2023
Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport.
Makki, H., Burke, C. A., & Troisi, A. (2023). Microstructural Model of Indacenodithiophene-<i>co</i>-benzothiadiazole Polymer: π-Crossing Interactions and Their Potential Impact on Charge Transport.. The journal of physical chemistry letters, 14(39), 8867-8873. doi:10.1021/acs.jpclett.3c02305
Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening.
Omar, Ö. H., Xie, X., Troisi, A., & Padula, D. (2023). Identification of Unknown Inverted Singlet-Triplet Cores by High-Throughput Virtual Screening.. Journal of the American Chemical Society, 145(36), 19790-19799. doi:10.1021/jacs.3c05452
Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules
Microstructural model of Indacenodithiophene-co-benzothiadiazole Polymer: π-crossing interactions and their potential impact on charge transport
Identification of New Inverted Singlet-Triplet Cores by High--Throughput Virtual Screening
From monomer sequence to charge mobility in semiconductor polymers via model reduction
Prodhan, S., Manurung, R., & Troisi, A. (2023). From monomer sequence to charge mobility in semiconductor polymers via model reduction. Advanced Functional Materials.
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
From monomer sequence to charge mobility in semiconductor polymers via model reduction
Do specific ion effects influence the physical chemistry of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations
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
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model
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
Do Specific Ion Effects Influence the Physical Chemistry of Aqueous Graphene-Based Supercapacitors? Perspectives from Multiscale Qmmd Simulations
2022
Morphology of conducting polymer blends at the interface of conducting and insulating phases: insight from PEDOT:PSS atomistic simulations
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
Rapid calculation of internal conversion and intersystem crossing rate for organic materials discovery
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
Screening semiconducting polymers to discover design principles for tuning charge carrier mobility
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
Data-Driven Analysis of Hole-Transporting Materials for Perovskite Solar Cells Performance
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
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
Efficient Electronic Tunneling Governs Transport in Conducting Polymer-Insulator Blends
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
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
Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening
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
Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors
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
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
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
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
2021
High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
Omar, O. H., del Cueto, M., Nematiaram, T., & Troisi, A. (2021). High-throughput virtual screening for organic electronics: a comparative study of alternative strategies. JOURNAL OF MATERIALS CHEMISTRY C, 9(39), 13557-13583. doi:10.1039/d1tc03256a
Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations
Reisjalali, M., Burgos-Marmol, J. J., Manurung, R., & Troisi, A. (2021). Local structuring of diketopyrrolopyrrole (DPP)-based oligomers from molecular dynamics simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(35), 19693-19707. doi:10.1039/d1cp03257g
Determining usefulness of machine learning in materials discovery using simulated research landscapes
del Cueto, M., & Troisi, A. (2021). Determining usefulness of machine learning in materials discovery using simulated research landscapes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(26), 14156-14163. doi:10.1039/d1cp01761f
Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers
Manurung, R., Li, P., & Troisi, A. (2021). Rapid Method for Calculating the Conformationally Averaged Electronic Structure of Conjugated Polymers. JOURNAL OF PHYSICAL CHEMISTRY B, 125(23), 6338-6348. doi:10.1021/acs.jpcb.1c02866
Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds
Zhao, Z. -W., Omar, O. H., Padula, D., Geng, Y., & Troisi, A. (2021). Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12(20), 5009-5015. doi:10.1021/acs.jpclett.1c01010
Bright Frenkel Excitons in Molecular Crystals: A Survey
Nematiaram, T., Padula, D., & Troisi, A. (2021). Bright Frenkel Excitons in Molecular Crystals: A Survey. CHEMISTRY OF MATERIALS, 33(9), 3368-3378. doi:10.1021/acs.chemmater.1c00645
Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design
Zhao, K., Omar, Ö. H., Nematiaram, T., Padula, D., & Troisi, A. (n.d.). Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design. Journal of Materials Chemistry C, 9(9), 3324-3333. doi:10.1039/d1tc00002k
Quantitative Prediction of the Electro-Mechanical Response in Organic Crystals
Landi, A., Peluso, A., & Troisi, A. (2021). Quantitative Prediction of the Electro-Mechanical Response in Organic Crystals. Advanced Materials. doi:10.1002/adma.202008049
2020
Strategies to reduce the dynamic disorder in molecular semiconductors
Nematiaram, T., & Troisi, A. (n.d.). Strategies to reduce the dynamic disorder in molecular semiconductors. Materials Horizons, 7(11), 2922-2928. doi:10.1039/d0mh01159b
Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity
Omar, Ö. H., Padula, D., & Troisi, A. (n.d.). Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity. Chemphotochem. doi:10.1002/cptc.202000098
Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells
Zhao, Z. -W., del Cueto, M., Geng, Y., & Troisi, A. (2020). Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells. Chemistry of Materials, 32(18), 7777-7787. doi:10.1021/acs.chemmater.0c02325
Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell
Zhao, Z. -W., Troisi, A., Geng, Y., Wang, X. -F., & Su, Z. -M. (2020). Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 124(34), 18840-18846. doi:10.1021/acs.jpcc.0c06623
A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene
Elliott, J. D., Troisi, A., & Carbone, P. (2020). A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(8), 5253-5263. doi:10.1021/acs.jctc.0c00239
Ethylene Glycol-Based Side Chain Length Engineering in Polythiophenes and its Impact on Organic Electrochemical Transistor Performance
Moser, M., Savagian, L. R., Savva, A., Matta, M., Ponder, J. F., Hidalgo, T. C., . . . McCulloch, I. (2020). Ethylene Glycol-Based Side Chain Length Engineering in Polythiophenes and its Impact on Organic Electrochemical Transistor Performance. Chemistry of Materials, 32(15), 6618-6628. doi:10.1021/acs.chemmater.0c02041
On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It
Nematiaram, T., Padula, D., Landi, A., & Troisi, A. (2020). On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It. ADVANCED FUNCTIONAL MATERIALS, 30(30). doi:10.1002/adfm.202001906
Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials
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
Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments
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
Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations
Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors.
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
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
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
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
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.v1
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
Strong optical response and light emission from a monolayer molecular crystal
Zhao, H., Zhao, Y., Song, Y., Zhou, M., Lv, W., Tao, L., . . . Wang, X. (2019). Strong optical response and light emission from a monolayer molecular crystal. NATURE COMMUNICATIONS, 10. doi:10.1038/s41467-019-13581-9
Concurrent Optimization of Organic Donor-Acceptor Pairs through Machine Learning
Padula, D., & Troisi, A. (2019). Concurrent Optimization of Organic Donor-Acceptor Pairs through Machine Learning. ADVANCED ENERGY MATERIALS, 9(40). doi:10.1002/aenm.201902463
Explaining different experimental hole mobilities: influence of polymorphism on dynamic disorder in pentacene
Landi, A., Troisi, A., & Peluso, A. (2019). Explaining different experimental hole mobilities: influence of polymorphism on dynamic disorder in pentacene. JOURNAL OF MATERIALS CHEMISTRY C, 7(31), 9665-9670. doi:10.1039/c9tc03174j
Singlet fission molecules among known compounds: finding a few needles in a haystack
Padula, D., Omar, O. H., Nematiaram, T., & Troisi, A. (2019). Singlet fission molecules among known compounds: finding a few needles in a haystack. Energy and Environmental Science, 12(8), 2412-2416. doi:10.1039/c9ee01508f
Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals
Xie, X., Santana-Bonilla, A., Fang, W., Liu, C., Troisi, A., & Ma, H. (2019). Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(6), 3721-3729. doi:10.1021/acs.jctc.9b00122
Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory
Nematiaram, T., Ciuchi, S., Xie, X., Fratini, S., & Troisi, A. (2019). Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 123(12), 6989-6997. doi:10.1021/acs.jpcc.8b11916
Combining electronic and structural features in machine learning models to predict organic solar cells properties
Padula, D., Simpson, J. D., & Troisi, A. (2019). Combining electronic and structural features in machine learning models to predict organic solar cells properties. MATERIALS HORIZONS, 6(2), 343-349. doi:10.1039/c8mh01135d
Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching
Claridge, K., & Troisi, A. (2019). Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching. JOURNAL OF PHYSICAL CHEMISTRY B, 123(2), 428-438. doi:10.1021/acs.jpcb.8b10746
Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors
Harrelson, T. F., Dantanarayana, V., Xie, X., Koshnick, C., Nai, D., Fair, R., . . . Moulé, A. J. (2019). Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors. Materials Horizons, 6(1), 182-191. doi:10.1039/c8mh01069b
2018
Systematic Study of the Effect of Auxiliary Acceptors in D-A′-π-A Sensitizers Used on Dye-Sensitized Solar Cells
Li, P., Zhang, H., & Troisi, A. (2018). Systematic Study of the Effect of Auxiliary Acceptors in D-A′-π-A Sensitizers Used on Dye-Sensitized Solar Cells. JOURNAL OF PHYSICAL CHEMISTRY C, 122(42), 23890-23898. doi:10.1021/acs.jpcc.8b07122
Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors
Sahu, H., Rao, W., Troisi, A., & Ma, H. (2018). Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors. Advanced Energy Materials, 8(24). doi:10.1002/aenm.201801032
Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors
Landi, A., & Troisi, A. (2018). Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors. JOURNAL OF PHYSICAL CHEMISTRY C, 122(32), 18336-18345. doi:10.1021/acs.jpcc.8b05511
Quantifying the "Subtle Interplay" between Intermolecular and Molecule-Substrate Interactions in Molecular Assembly on Surfaces
White, T. W., Martsinovich, N., Troisi, A., & Costantini, G. (2018). Quantifying the "Subtle Interplay" between Intermolecular and Molecule-Substrate Interactions in Molecular Assembly on Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 122(31), 17954-17962. doi:10.1021/acs.jpcc.8b06797
Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles
Xie, X., Santana-Bonilla, A., & Troisi, A. (2018). Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14(7), 3752-3762. doi:10.1021/acs.jctc.8b00235
How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores?
Claridge, K., Padula, D., & Troisi, A. (2018). How fine-tuned for energy transfer is the environmental noise produced by proteins around biological chromophores?. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(25), 17279-17288. doi:10.1039/c8cp02613k
Sequencing conjugated polymers by eye
Warr, D. A., Perdigao, L. M. A., Pinfold, H., Blohm, J., Stringer, D., Leventis, A., . . . Costantini, G. (2018). Sequencing conjugated polymers by eye. SCIENCE ADVANCES, 4(6). doi:10.1126/sciadv.aas9543
2017
Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics
Padula, D., Lee, M. H., Claridge, K., & Troisi, A. (2017). Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics. JOURNAL OF PHYSICAL CHEMISTRY B, 121(43), 10026-10035. doi:10.1021/acs.jpcb.7b08020
Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces
Geng, Y., Lee, M. H., & Troisi, A. (2017). Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(19), 4872-4877. doi:10.1021/acs.jpclett.7b02088
A map of high-mobility molecular semiconductors
Fratini, S., Ciuchi, S., Mayou, D., de laissardiere, G. T., & Troisi, A. (2017). A map of high-mobility molecular semiconductors. NATURE MATERIALS, 16(10), 998-1002. doi:10.1038/NMAT4970
Excitonic Coupling Modulated by Mechanical Stimuli
Pirrotta, A., Solomon, G. C., Franco, I., & Troisi, A. (2017). Excitonic Coupling Modulated by Mechanical Stimuli. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(18), 4326-4332. doi:10.1021/acs.jpclett.7b01828
Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors
Fornari, R. P., Rowe, P., Padula, D., & Troisi, A. (2017). Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(8), 3754-3763. doi:10.1021/acs.jctc.7b00328
Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems
Knee, G. C., Rowe, P., Smith, L. D., Troisi, A., & Datta, A. (2017). Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8(10), 2328-2333. doi:10.1021/acs.jpclett.7b00829
Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted <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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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/
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/
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/
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/
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/
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Polymers as one-dimensional metals
Troisi, A. (2009). Polymers as one-dimensional metals. NATURE MATERIALS, 8(7), 538-539. doi:10.1038/nmat2482
2008
Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter
Cheung, D. L., & Troisi, A. (2008). Modelling charge transport in organic semiconductors: from quantum dynamics to soft matter. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(39), 5941-5952. doi:10.1039/b807750a
Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study
Troisi, A. (2008). Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study. JOURNAL OF PHYSICS-CONDENSED MATTER, 20(37). doi:10.1088/0953-8984/20/37/374111
On the mechanism of charge transport in pentacene
Laarhoven, H. A. V., Flipse, C. F. J., Koeberg, M., Bonn, M., Hendry, E., Orlandi, G., . . . Troisi, A. (2008). On the mechanism of charge transport in pentacene. JOURNAL OF CHEMICAL PHYSICS, 129(4). doi:10.1063/1.2955462
Self-assembly of sparsely distributed molecules: An efficient cluster algorithm
Bhattacharyay, A., & Troisi, A. (2008). Self-assembly of sparsely distributed molecules: An efficient cluster algorithm. CHEMICAL PHYSICS LETTERS, 458(1-3), 210-213. doi:10.1016/j.cplett.2008.04.052
Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function
Galperin, M., Ratner, M. A., Nitzan, A., & Troisi, A. (2008). Nuclear coupling and polarization in molecular transport junctions: Beyond tunneling to function. SCIENCE, 319(5866), 1056-1060. doi:10.1126/science.1146556
2007
Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold
Long, D. P., & Troisi, A. (2007). Inelastic electron tunneling spectroscopy of alkane monolayers with dissimilar attachment chemistry to gold. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(49), 15303-15310. doi:10.1021/ja074970z
Single molecule conductance of linear dithioalkanes in the liquid phase: Apparently activated transport-due to conformational flexibility
Jones, D. R., & Troisi, A. (2007). Single molecule conductance of linear dithioalkanes in the liquid phase: Apparently activated transport-due to conformational flexibility. JOURNAL OF PHYSICAL CHEMISTRY C, 111(39), 14567-14573. doi:10.1021/jp074351c
Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy
Troisi, A., Beebe, J. M., Picraux, L. B., van Zee, R. D., Stewart, D. R., Ratner, M. A., & Kushmerick, J. G. (2007). Tracing electronic pathways in molecules by using inelastic tunneling spectroscopy. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 104(36), 14255-14259. doi:10.1073/pnas.0704208104
Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene
Troisi, A. (2007). Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene. ADVANCED MATERIALS, 19(15), 2000-2004. doi:10.1002/adma.200700550
Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups
Troisi, A., & Ratner, M. A. (2007). Inelastic insights for molecular tunneling pathways: Bypassing the terminal groups. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9(19), 2421-2427. doi:10.1039/b702377d
2006
Synthesis and isomerization of <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
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
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
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
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
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
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
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
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/
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
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
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
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
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
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
Conformational molecular rectifiers
Troisi, A., & Ratner, M. A. (2004). Conformational molecular rectifiers. NANO LETTERS, 4(4), 591-595. doi:10.1021/nl0352088
On the structure and stability of self-assembled zwitterionic peptide amphiphiles: 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
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
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/
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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