Prof. Salvy Russo
Chief Investigator
Russo is a theoretical physicist who drives the computational modelling program. As an Associate Dean at RMIT, he has played a key role in managing the Centre administration and compliance.
Qualifications:
PhD (Physics) RMIT, 1994
B.Sc (Hons) (Melbourne University), 1983
Publications
Journal Articles
Interexcited State Photophysics I: Benchmarking Density Functionals for Computing Nonadiabatic Couplings and Internal Conversion Rate Constants. Journal of Chemical Theory and Computation 2023, 19 (1), 271-292 DOI: 10.1021/acs.jctc.2c00888. doi: 10.1021/acs.jctc.2c00888
Medium effects on the fluorescence of Imide-substituted naphthalene diimides. Journal of Photochemistry and Photobiology A: Chemistry 2023, 436, 114364 DOI: 10.1016/j.jphotochem.2022.114364. doi: 10.1016/j.jphotochem.2022.114364
Low-temperature liquid platinum catalyst. Nature Chemistry 2022, 14 (8), 935 - 941 DOI: 10.1038/s41557-022-00965-6. doi: 10.1038/s41557-022-00965-6
Density Functional Theory Study of Two-Dimensional Post-Transition Metal Chalcogenides and Halides for Interfacial Charge Transport in Perovskite Solar Cells. ACS Applied Nano Materials 2022, 5 (10), 14456 - 14463 DOI: 10.1021/acsanm.2c02812. doi: 10.1021/acsanm.2c02812
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods. Journal of Chemical Theory and Computation 2022, 18 (3), 1838 - 1848 DOI: 10.1021/acs.jctc.2c00070. doi: 10.1021/acs.jctc.2c00070
Engineered assembly of water-dispersible nanocatalysts enables low-cost and green CO2 capture. Nature Communications 2022, 13, 1249 DOI: 10.1038/s41467-022-28869-6. doi: 10.1038/s41467-022-28869-6
Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors. Journal of Cheminformatics 2022, 14, 78 DOI: 10.1186/s13321-022-00658-9. doi: 10.1186/s13321-022-00658-9
The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models. Physical Chemistry Chemical Physics 2022, 24 (5), 3357-3369 DOI: 10.1039/D1CP05496A. doi: 10.1039/D1CP05496A
The dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene. Scientific Reports 2022, 12 (1), 21481 DOI: 10.1038/s41598-022-24081-0. doi: 10.1038/s41598-022-24081-0
Enhancement of DNAzymatic activity using iterative in silico maturation. Journal of Materials Chemistry B 2022, 10 (43), 8960 - 8969 DOI: 10.1039/D2TB01638A. doi: 10.1039/D2TB01638A
Large Area Ultrathin InN and Tin Doped InN Nanosheets Featuring 2D Electron Gases. ACS Nano 2022, 16 (4), 5476 - 5486 DOI: 10.1021/acsnano.1c09636. doi: 10.1021/acsnano.1c09636
PyPhotonics: A python package for the evaluation of luminescence properties of defects. Computer Physics Communications 2022, 273, 108222 DOI: 10.1016/j.cpc.2021.108222. doi: 10.1016/j.cpc.2021.108222
A first principles examination of phosphorescence. RSC Advances 2022, 12 (39), 25440 - 25448 DOI: 10.1039/D2RA03447F. doi: 10.1039/D2RA03447F
Macroporous perovskite nanocrystal composites for ultrasensitive copper ion detection. Nanoscale 2022, 14 (33), 11953 - 11962 DOI: 10.1039/D2NR02737B. doi: 10.1039/D2NR02737B
Moisture-Assisted near-UV Emission Enhancement of Lead-Free Cs4CuIn2Cl12 Double Perovskite Nanocrystals. Nano Letters 2022, 22 (1), 311 - 318 DOI: 10.1021/acs.nanolett.1c03822. doi: 10.1021/acs.nanolett.1c03822
A Many-Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface. Advanced Theory and Simulations 2022, 5 (11), 2200413 DOI: 10.1002/adts.202200413. doi: 10.1002/adts.202200413
Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level. The Journal of Chemical Physics 2021, 155 (5), 054108 DOI: 10.1063/5.0058643. doi: 10.1063/5.0058643
Unique surface patterns emerging during solidification of liquid metal alloys. Nature Nanotechnology 2021, 16 (4), 431 - 439 DOI: 10.1038/s41565-020-00835-7. doi: 10.1038/s41565-020-00835-7
Simulating the fabrication of aluminium oxide tunnel junctions. npj Quantum Information 2021, 7, 12 DOI: 10.1038/s41534-020-00360-4. doi: 10.1038/s41534-020-00360-4
Doping Process of 2D Materials Based on the Selective Migration of Dopants to the Interface of Liquid Metals. Advanced Materials 2021, 33 (43), 2104793 DOI: 10.1002/adma.202104793. doi: 10.1002/adma.202104793
Singlet Exciton Dynamics of Perylene Diimide- and Tetracene-Based Hetero/Homogeneous Substrates via an Ab Initio Kinetic Monte Carlo Model. The Journal of Physical Chemistry C 2021, 125 (43), 23646-23656 DOI: 10.1021/acs.jpcc.1c07929. doi: 10.1021/acs.jpcc.1c07929
High-mobility p-type semiconducting two-dimensional β-TeO2. Nature Electronics 2021, 4 (4), 277 - 283 DOI: 10.1038/s41928-021-00561-5. doi: 10.1038/s41928-021-00561-5
Accurate calculation of excitonic signatures in the absorption spectrum of BiSBr using semiconductor Bloch equations. Physical Review B 2021, 103 (11), 115203 DOI: 10.1103/PhysRevB.103.115203. doi: 10.1103/PhysRevB.103.115203
Efficient enumeration of bosonic configurations with applications to the calculation of non-radiative rates. The Journal of Chemical Physics 2021, 154 (8), 084102 DOI: 10.1063/5.0039532. doi: 10.1063/5.0039532
Sulfonated Dopant‐Free Hole‐Transport Material Promotes Interfacial Charge Transfer Dynamics for Highly Stable Perovskite Solar Cells. Advanced Sustainable Systems 2021, 5 (12), 2100244 DOI: 10.1002/adsu.202100244. doi: 10.1002/adsu.202100244
A machine learning platform for the discovery of materials. Journal of Cheminformatics 2021, 13 (1), 42 DOI: 10.1186/s13321-021-00518-y. doi: 10.1186/s13321-021-00518-y
Bilirubin analogues as model compounds for exciton coupling. Physical Chemistry Chemical Physics 2020, 22 (27), 15567 - 15572 DOI: 10.1039/D0CP01421D. doi: 10.1039/D0CP01421D
Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes. The Journal of Physical Chemistry A 2020, 124 (46), 9552 - 9561 DOI: 10.1021/acs.jpca.0c06595. doi: 10.1021/acs.jpca.0c06595
Machine learning property prediction for organic photovoltaic devices. npj Computational Materials 2020, 6 (1) DOI: 10.1038/s41524-020-00429-w. doi: 10.1038/s41524-020-00429-w
Effect of atomic structure on the electrical response of aluminum oxide tunnel junctions. Physical Review Research 2020, 2 (1) DOI: 10.1103/PhysRevResearch.2.013110. doi: 10.1103/PhysRevResearch.2.013110
Yang-Mills structure for electron–phonon interactions in vanadium dioxide. Scientific Reports 2020, 10 (1), 12547 DOI: 10.1038/s41598-020-68958-4. doi: 10.1038/s41598-020-68958-4
Soft X-Ray and Cathodoluminescence Examination of a Tanzanian Graphite Deposit. Microscopy and Microanalysis 2020, 26 (4), 814 - 820 DOI: 10.1017/S1431927620001294. doi: 10.1017/S1431927620001294
A computational exploration of aggregation-induced excitonic quenching mechanisms for perylene diimide chromophores. The Journal of Chemical Physics 2020, 153 (6), 064108 DOI: 10.1063/5.0013634. doi: 10.1063/5.0013634
Liquid metal-based synthesis of high performance monolayer SnS piezoelectric nanogenerators. Nature Communications 2020, 11 (1), 3449 DOI: 10.1038/s41467-020-17296-0. doi: 10.1038/s41467-020-17296-0
FRET-enhanced photoluminescence of perylene diimides by combining molecular aggregation and insulation. Journal of Materials Chemistry C 2020, 8 (26), 8953 - 8961 DOI: 10.1039/D0TC02108C. doi: 10.1039/D0TC02108C
Flexible two-dimensional indium tin oxide fabricated using a liquid metal printing technique. Nature Electronics 2020, 3 (1), 51 - 58 DOI: 10.1038/s41928-019-0353-8. doi: 10.1038/s41928-019-0353-8
An ab initio effective solid-state photoluminescence by frequency constraint of cluster calculation. Journal of Applied Physics 2020, 128 (23), 233102 DOI: 10.1063/5.0033417. doi: 10.1063/5.0033417
Molecular mechanisms of thermal instability in hybrid perovskite light absorbers for photovoltaic solar cells. Journal of Materials Chemistry A 2020, 8 (34), 17765 - 17779 DOI: 10.1039/D0TA05356B. doi: 10.1039/D0TA05356B
Energetic degeneracy and electronic structures of germanium trimers doped with titanium. The Journal of Chemical Physics 2020, 153 (7), 074309 DOI: 10.1063/5.0016230. doi: 10.1063/5.0016230
Halide Perovskite Nanocrystal Emitters. Advanced Photonics Research 2020, 2 (3), 2000118 DOI: 10.1002/adpr.202000118. doi: 10.1002/adpr.202000118
First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene). The Journal of Physical Chemistry C 2019, 123 (44), 26831 - 26841 DOI: 10.1021/acs.jpcc.9b08203. doi: 10.1021/acs.jpcc.9b08203
Exciton energy transfer in organic light emitting diodes with thermally activated delayed fluorescence dopants. Journal of Materials Chemistry C 2018, 6 (25), 6860 - 6868 DOI: 10.1039/C8TC01992D. doi: 10.1039/C8TC01992D
Liquid Phase Acoustic Wave Exfoliation of Layered MoS 2 : Critical Impact of Electric Field in Efficiency. Chemistry of Materials 2018, 30 (16), 5593 - 5601 DOI: 10.1021/acs.chemmater.8b01506. doi: 10.1021/acs.chemmater.8b01506
Printing two-dimensional gallium phosphate out of liquid metal. Nature Communications 2018, 9, 3618 DOI: 10.1038/s41467-018-06124-1. doi: 10.1038/s41467-018-06124-1
PorosityPlus: characterisation of defective, nanoporous and amorphous materials. Journal of Physics: Materials 2018, 1 (1), 016002 DOI: 10.1088/2515-7639/aada5f. doi: 10.1088/2515-7639/aada5f
Band structure and giant Stark effect in two-dimensional transition-metal dichalcogenides. Electronic Structure 2018, 1 (1), 015005 DOI: 10.1088/2516-1075/aadf44. doi: 10.1088/2516-1075/aadf44
Ultrafast Acoustofluidic Exfoliation of Stratified Crystals. Advanced Materials 2018, 30 (20), 1704756 DOI: 10.1002/adma.201704756. doi: 10.1002/adma.201704756
Surface-gate-defined single-electron transistor in a MoS 2 bilayer. Nanotechnology 2017, 28 (12), 125203 DOI: 10.1088/1361-6528/aa5ce0. doi: 10.1088/1361-6528/aa5ce0
A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory. Scientific Reports 2017, 7 (1), 9775 DOI: 10.1038/s41598-017-09305-y. doi: 10.1038/s41598-017-09305-y
On reverse Monte Carlo constraints and model reproduction. Journal of Computational Chemistry 2017, 38 (17), 1547 - 1551 DOI: 10.1002/jcc.24799. doi: 10.1002/jcc.24799
Wafer-Scale Synthesis of Semiconducting SnO Monolayers from Interfacial Oxide Layers of Metallic Liquid Tin. ACS Nano 2017, 11 (11), 10974 - 10983 DOI: 10.1021/acsnano.7b04856. doi: 10.1021/acsnano.7b04856
Ab initio calculation of energy levels for phosphorus donors in silicon. Scientific Reports 2017, 7 (1), 6010 DOI: 10.1038/s41598-017-06296-8. doi: 10.1038/s41598-017-06296-8
Fluorene–Thiophene Copolymer Wire on TiO 2 : Mechanism Achieving Long Charge Separated State Lifetimes. The Journal of Physical Chemistry C 2017, 121 (46), 25672 - 25681 DOI: 10.1021/acs.jpcc.7b07295. doi: 10.1021/acs.jpcc.7b07295
Quasi physisorptive two dimensional tungsten oxide nanosheets with extraordinary sensitivity and selectivity to NO 2. Nanoscale 2017, 9 (48), 19162 - 19175 DOI: 10.1039/C7NR05403C. doi: 10.1039/C7NR05403C