Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes
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December 2009 |
A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
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June 2015 |
Analyses of the ScO− and ScO2− photoelectron spectra
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July 2000 |
Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO 2 ) n - ( n = 1−10) Using Photoelectron Spectroscopy
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March 2007 |
The GW -Method for Quantum Chemistry Applications: Theory and Implementation
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December 2012 |
Electronic structure of chromium oxides, CrOn− and CrOn (n=1–5) from photoelectron spectroscopy and density functional theory calculations
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November 2001 |
A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO 2 −
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February 2009 |
High-resolution anion photoelectron spectra of TiO2−, ZrO2−, and HfO2− obtained by slow electron velocity-map imaging
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January 2013 |
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
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January 2016 |
Molecular Structures and Energetics of the (TiO 2 ) n ( n = 1−4) Clusters and Their Anions
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July 2008 |
Electronic structure of dye-sensitized TiO clusters from many-body perturbation theory
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December 2011 |
Assignment of photoelectron spectra of (TiO2)n with n=1–3
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May 2009 |
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules
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August 2014 |
The vibrational spectrum of the MnO2− and MnO4− anions in solid argon
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October 2002 |
The GW approximation: content, successes and limitations: The GW approximation
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December 2017 |
molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
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November 2016 |
Fully self-consistent solution of the Dyson equation using a plane-wave basis set
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March 2015 |
Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2
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January 2007 |
All-electron methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules
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November 2011 |
Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn
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January 2008 |
Correction to Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Monoxides
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October 2017 |
Explicitly Correlated Electrons in Molecules
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December 2011 |
Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
- Faber, C.; Boulanger, P.; Attaccalite, C.
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2013.0271
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March 2014 |
Do anionic titanium dioxide nano-clusters reach bulk band gap? A density functional theory study
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January 2010 |
Practical GW scheme for electronic structure of 3 d -transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO−
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October 2019 |
Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach
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February 2014 |
An electron spin resonance investigation of vanadium dioxide ( 51 V 16 O 2 and 51 V 17 O 2 ) and 51 V 17 O in neon matrices with preliminary assignments for VO 3 and V + 2 : Comparison with ab initio theoretical calculations
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December 1996 |
Benchmark of GW Approaches for the GW 100 Test Set
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September 2016 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Quasi-Particle Self-Consistent GW for Molecules
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May 2016 |
The structures, electron affinities, and energetic stabilities of TiOn and TiOn− (n=1–3)
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March 1999 |
Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
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June 2015 |
Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters
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October 2012 |
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
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October 2011 |
Electronic structure of titanium oxide clusters: TiOy (y = 1−3) and (TiO2)n (n = 1−4)
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November 1997 |
Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides
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April 2017 |
Franck-Condon simulation of the anion photoelectron spectroscopy of CrO2 by coherent state method
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November 2015 |
Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations
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November 2000 |
All-electron +Bethe-Salpeter calculations on small molecules
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May 2015 |
Vibronic structure of VO 2 probed by slow photoelectron velocity-map imaging spectroscopy
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January 2014 |
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
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January 2005 |
GW 100: A Plane Wave Perspective for Small Molecules
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January 2017 |
Reactions of Laser-Ablated Vanadium Atoms with Dioxygen. Infrared Spectra of VO, VO 2 , OOVO 2 , and V 2 O 2 in Solid Argon
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July 1997 |
GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes
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July 2016 |
Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory
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November 2009 |
GW 100: Benchmarking G 0 W 0 for Molecular Systems
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November 2015 |
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
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May 2012 |
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code
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February 2018 |
Benchmarking the Starting Points of the GW Approximation for Molecules
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December 2012 |
Experimental and theoretical study of the photoelectron spectra of MnOx−(x=1–3) clusters
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July 2000 |
Infrared spectra and density functional calculations of the CrO2−, MoO2−, and WO2− molecular anions in solid neon
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September 1999 |
Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions
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December 2000 |
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
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February 2012 |
Real-Space Based Benchmark of G 0 W 0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering
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August 2019 |
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
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July 2019 |
Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study
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March 2008 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Photoelectron spectra of copper oxide cluster anions from first principles methods
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August 2018 |
A photoelectron spectroscopic study of monovanadium oxide anions (VOx−, x=1–4)
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journal
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April 1998 |
Elucidating the Electronic Structures of the Ground States of the VO 2 –/0 Clusters: Synergism between Computation and Experiment
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July 2014 |
Photoelectron Spectroscopy and Electronic Structure of ScO n - ( n = 1−4) and YO n - ( n = 1−5): Strong Electron Correlation Effects in ScO - and YO -
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November 1998 |