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Liam Wilbraham

Showing results (1-10 of 21) with videos related to

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The Journal of Chemical Physics|February 3, 2018
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexesLiam Wilbraham, Carlo Adamo, Ilaria Ciofini
Physical Chemistry Chemical Physics : PCCP|October 11, 2016
Modelling photophysical properties of metal-organic frameworks: a density functional theory based approachLiam Wilbraham, François-Xavier Coudert, Ilaria Ciofini
Journal of Chemical Theory and Computation|May 28, 2016
Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment ProcedureLiam Wilbraham, Carlo Adamo, Frédéric Labat, et al.
Accounts of Chemical Research|December 28, 2020
Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to DiscoveryLiam Wilbraham, S Hessam M Mehr, Leroy Cronin
Journal of Computational Chemistry|May 12, 2021
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSeDavide Luise, Liam Wilbraham, Frédéric Labat, et al.
Faraday Discussions|April 6, 2019
Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedomIsabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn A Zwijnenburg
The Journal of Physical Chemistry. B|September 11, 2014
Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysisLiam Wilbraham, Marika Savarese, Nadia Rega, et al.
Communications Chemistry|January 27, 2023
Mapping the optoelectronic property space of small aromatic moleculesLiam Wilbraham, Denisa Smajli, Isabelle Heath-Apostolopoulos, et al.
The Journal of Physical Chemistry Letters|April 25, 2017
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational CostLiam Wilbraham, Pragya Verma, Donald G Truhlar, et al.
Chemical Science|June 12, 2019
Mapping binary copolymer property space with neural networksLiam Wilbraham, Reiner Sebastian Sprick, Kim E Jelfs, et al.
Pageof 3

Showing results (1-10 of 21) with videos related to

Sort By:
Pageof 3
The Journal of Chemical Physics|February 3, 2018
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexesLiam Wilbraham, Carlo Adamo, Ilaria Ciofini
Physical Chemistry Chemical Physics : PCCP|October 11, 2016
Modelling photophysical properties of metal-organic frameworks: a density functional theory based approachLiam Wilbraham, François-Xavier Coudert, Ilaria Ciofini
Journal of Chemical Theory and Computation|May 28, 2016
Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment ProcedureLiam Wilbraham, Carlo Adamo, Frédéric Labat, et al.
Accounts of Chemical Research|December 28, 2020
Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to DiscoveryLiam Wilbraham, S Hessam M Mehr, Leroy Cronin
Journal of Computational Chemistry|May 12, 2021
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSeDavide Luise, Liam Wilbraham, Frédéric Labat, et al.
Faraday Discussions|April 6, 2019
Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedomIsabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn A Zwijnenburg
The Journal of Physical Chemistry. B|September 11, 2014
Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysisLiam Wilbraham, Marika Savarese, Nadia Rega, et al.
Communications Chemistry|January 27, 2023
Mapping the optoelectronic property space of small aromatic moleculesLiam Wilbraham, Denisa Smajli, Isabelle Heath-Apostolopoulos, et al.
The Journal of Physical Chemistry Letters|April 25, 2017
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational CostLiam Wilbraham, Pragya Verma, Donald G Truhlar, et al.
Chemical Science|June 12, 2019
Mapping binary copolymer property space with neural networksLiam Wilbraham, Reiner Sebastian Sprick, Kim E Jelfs, et al.
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