Literature DB >> 23426559

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory.

Yuan Ping1, Dario Rocca, Giulia Galli.   

Abstract

We describe state of the art methods for the calculation of electronic excitations in solids and molecules, based on many body perturbation theory, and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting.

Entities:  

Year:  2013        PMID: 23426559     DOI: 10.1039/c3cs00007a

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN: 0306-0012            Impact factor:   54.564


  8 in total

1.  Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

Authors:  Anant Dixit; Julien Claudot; Sébastien Lebègue; Dario Rocca
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  A closer look at supercritical water.

Authors:  Giulia Galli; Ding Pan
Journal:  Proc Natl Acad Sci U S A       Date:  2013-04-02       Impact factor: 11.205

Review 3.  Roadmap on semiconductor-cell biointerfaces.

Authors:  Bozhi Tian; Shuai Xu; John A Rogers; Stefano Cestellos-Blanco; Peidong Yang; João L Carvalho-de-Souza; Francisco Bezanilla; Jia Liu; Zhenan Bao; Martin Hjort; Yuhong Cao; Nicholas Melosh; Guglielmo Lanzani; Fabio Benfenati; Giulia Galli; Francois Gygi; Rylan Kautz; Alon A Gorodetsky; Samuel S Kim; Timothy K Lu; Polina Anikeeva; Michal Cifra; Ondrej Krivosudský; Daniel Havelka; Yuanwen Jiang
Journal:  Phys Biol       Date:  2018-03-09       Impact factor: 2.583

4.  The refractive index and electronic gap of water and ice increase with increasing pressure.

Authors:  Ding Pan; Quan Wan; Giulia Galli
Journal:  Nat Commun       Date:  2014-05-27       Impact factor: 14.919

5.  Electronic structure of aqueous solutions: Bridging the gap between theory and experiments.

Authors:  Tuan Anh Pham; Marco Govoni; Robert Seidel; Stephen E Bradforth; Eric Schwegler; Giulia Galli
Journal:  Sci Adv       Date:  2017-06-23       Impact factor: 14.136

6.  Spin-phonon relaxation from a universal ab initio density-matrix approach.

Authors:  Junqing Xu; Adela Habib; Sushant Kumar; Feng Wu; Ravishankar Sundararaman; Yuan Ping
Journal:  Nat Commun       Date:  2020-06-03       Impact factor: 14.919

7.  Investigation of Ionization Potential in Quantum Dots Using the Stratified Stochastic Enumeration of Molecular Orbitals Method.

Authors:  Nicole Spanedda; Peter F McLaughlin; Jessica J Beyer; Arindam Chakraborty
Journal:  J Chem Theory Comput       Date:  2022-09-22       Impact factor: 6.578

8.  Simultaneous enhancements in photon absorption and charge transport of bismuth vanadate photoanodes for solar water splitting.

Authors:  Tae Woo Kim; Yuan Ping; Giulia A Galli; Kyoung-Shin Choi
Journal:  Nat Commun       Date:  2015-10-26       Impact factor: 14.919

  8 in total

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