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Application of the Green’s functions method to the study of the optical properties of semiconductors
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journal
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December 1988 |
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Photoelectron emission spectroscopy of liquid water
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journal
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October 1981 |
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The electronic spectrum of water in the discrete and continuum regions. Absolute optical oscillator strengths for photoabsorption (6–200 eV)
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journal
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December 1993 |
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Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green’s Function Theory level
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journal
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July 2014 |
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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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journal
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September 2010 |
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First-principles GW–BSE excitations in organic molecules
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journal
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November 2005 |
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Time-dependent density-functional theory for molecules and molecular solids
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journal
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November 2009 |
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Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
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journal
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June 2015 |
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Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials
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journal
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October 2015 |
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Comparing Quasiparticle H 2 O Level Alignment on Anatase and Rutile TiO 2
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journal
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June 2015 |
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Photoelectron emission spectroscopy of aqueous solutions
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journal
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February 1982 |
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Solar Water Splitting Cells
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journal
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November 2010 |
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Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
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journal
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July 2012 |
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The GW -Method for Quantum Chemistry Applications: Theory and Implementation
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journal
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December 2012 |
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Benchmarking the Starting Points of the GW Approximation for Molecules
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journal
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December 2012 |
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Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green’s Function Theory Calculations on Peridinin
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journal
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January 2014 |
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Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach
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journal
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February 2014 |
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Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules
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journal
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August 2014 |
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Combining the Bethe–Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
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journal
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August 2014 |
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Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H 2 O on TiO 2 (110)
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journal
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December 2014 |
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Large Scale GW Calculations
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journal
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May 2015 |
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Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory
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journal
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November 2009 |
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Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
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journal
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November 2014 |
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Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
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journal
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April 2004 |
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Physical Chemistry of Semiconductor−Liquid Interfaces
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journal
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January 1996 |
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The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations
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journal
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January 2015 |
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Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
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journal
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January 2015 |
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Photocatalytic hydrogen production
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journal
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January 2011 |
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Assessing capability of semiconductors to split water using ionization potentials and electron affinities only
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journal
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January 2014 |
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Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
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journal
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February 2002 |
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Excited electronic states of small water clusters
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journal
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January 2005 |
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Ionization and double ionization of small water clusters
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journal
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November 2006 |
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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
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journal
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April 2008 |
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Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
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journal
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August 2008 |
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Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
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journal
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August 2009 |
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Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory
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journal
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October 2010 |
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Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
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journal
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October 2011 |
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
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Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies
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journal
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May 2012 |
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Ab initio determination of the ionization potentials of water clusters (H 2 O) n ( n = 2−6)
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journal
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June 2012 |
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Using cluster studies to approach the electronic structure of bulk water: Reassessing the vacuum level, conduction band edge, and band gap of water
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journal
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October 1997 |
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Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence
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journal
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January 2013 |
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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
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journal
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March 1999 |
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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journal
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April 1999 |
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Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics
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journal
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May 2013 |
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Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
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journal
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November 2013 |
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Room temperature compressibility and diffusivity of liquid water from first principles
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journal
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November 2013 |
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Preface: Special Topic on Biological Water
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journal
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December 2014 |
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A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules
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journal
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June 2015 |
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The GW method
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journal
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March 1998 |
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Excited state properties of liquid water
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journal
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December 2008 |
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Theory of Many-Particle Systems. I
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journal
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September 1959 |
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New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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journal
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August 1965 |
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Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton
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journal
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April 1966 |
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Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
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journal
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October 1986 |
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Self-energy operators and exchange-correlation potentials in semiconductors
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journal
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June 1988 |
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Occupied quasiparticle bandwidth of potassium
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journal
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September 1988 |
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Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics
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journal
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December 2005 |
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Effect of self-consistency on quasiparticles in solids
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journal
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July 2006 |
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Self-consistent G W calculations for semiconductors and insulators
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journal
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June 2007 |
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Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening
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journal
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December 2009 |
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Fully self-consistent GW calculations for molecules
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journal
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February 2010 |
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Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory
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journal
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March 2010 |
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Band structures of delafossite transparent conductive oxides from a self-consistent G W approach
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journal
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August 2010 |
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First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
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journal
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March 2011 |
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First-principles GW calculations for DNA and RNA nucleobases
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journal
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March 2011 |
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Electron-phonon coupling in the C 60 fullerene within the many-body G W approach
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journal
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October 2011 |
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Electronic structure of copper phthalocyanine from G 0 W 0 calculations
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journal
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November 2011 |
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Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
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journal
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March 2012 |
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Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules
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journal
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July 2012 |
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Band structure of gold from many-body perturbation theory
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journal
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September 2012 |
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Many-body Green's function study of coumarins for dye-sensitized solar cells
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journal
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October 2012 |
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Benchmark of G W methods for azabenzenes
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journal
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December 2012 |
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G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
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journal
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April 2013 |
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Self-consistent G W : All-electron implementation with localized basis functions
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journal
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August 2013 |
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Probing the electronic structure of liquid water with many-body perturbation theory
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journal
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February 2014 |
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Koopmans-compliant functionals and their performance against reference molecular data
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journal
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August 2014 |
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Effects of self-consistency and plasmon-pole models on G W calculations for closed-shell molecules
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journal
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September 2014 |
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Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ G W approach
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journal
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November 2015 |
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Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects
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journal
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May 2008 |
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Blueshifting the Onset of Optical UV Absorption for Water under Pressure
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journal
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May 2011 |
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Anomalous Nuclear Quantum Effects in Ice
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journal
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May 2012 |
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Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory
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journal
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June 2012 |
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Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
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journal
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October 2012 |
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First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
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journal
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October 2014 |
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Many-Particle Effects in the Optical Excitations of a Semiconductor
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journal
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July 1979 |
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Dynamical Shift and Broadening of Core Excitons in Semiconductors
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journal
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November 1982 |
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Density-Functional Theory for Time-Dependent Systems
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journal
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March 1984 |
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Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters
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journal
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April 1998 |
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Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
|
journal
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May 1998 |
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Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation
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journal
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May 1998 |
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Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding
|
journal
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January 2005 |
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Ab Initio Calculation of Optical Spectra of Liquids: Many-Body Effects in the Electronic Excitations of Water
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journal
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September 2006 |
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Understanding Correlations in Vanadium Dioxide from First Principles
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journal
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December 2007 |
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Electronic excitations: density-functional versus many-body Green’s-function approaches
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journal
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June 2002 |
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Orbital-dependent density functionals: Theory and applications
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journal
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January 2008 |