Related references
Note: Only part of the references are listed.Assessing capability of semiconductors to split water using ionization potentials and electron affinities only
Vladan Stevanovic et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle-2-hole and 4-hole-2-particle excitations and their active-space extensions
Jun Shen et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers
Monika Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems
Kiran Bhaskaran-Nair et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
Kiran Bhaskaran-Nair et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Multireference Fock space coupled cluster method in the effective and intermediate Hamiltonian formulation for the (2,0) sector
Monika Musial
JOURNAL OF CHEMICAL PHYSICS (2012)
Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters
Noa Marom et al.
PHYSICAL REVIEW LETTERS (2012)
Mixed C60/C70 based fullerene acceptors in polymer bulk-heterojunction solar cells
L. Mattias Andersson et al.
ORGANIC ELECTRONICS (2012)
Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
Tomasz Kus et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Polymer: fullerene bulk heterojunction solar cells
Jenny Nelson
MATERIALS TODAY (2011)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Calculation of properties with the coupled-cluster method
Hendrik J. Monkhorst
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Molecular Understanding of Organic Solar Cells: The Challenges
Jean-Luc Bredas et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Polymer-Fullerene Bulk-Heterojunction Solar Cells
Gilles Dennler et al.
ADVANCED MATERIALS (2009)
Fullerene Dimers (C-60/C-70) for Energy Harvesting
Juan L. Delgado et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Left-Eigenstate Completely Renormalized Equation-of-Motion Coupled-Cluster Methods: Review of Key Concepts, Extension to Excited States of Open-Shell Systems, and Comparison With Electron-Attached and Ionized Approaches
Piotr Piecuch et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
Prashant U. Manohar et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Molecular and Morphological Influences on the Open Circuit Voltages of Organic Photovoltaic Devices
M. Dolores Perez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Organic photovoltaics - Polymer-fullerene composite solar cells
Barry C. Thompson et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Parallel implementation of electronic structure energy, gradient, and Hessian calculations
V. Lotrich et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Coupled cluster calculations for static and dynamic polarizabilities of C60
Karol Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Neutral and charged excitations in carbon fullerenes from first-principles many-body theories
Murilo L. Tiago et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
Ondrej Demel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Active-space equation-of-motion coupled-cluster methods through quadruples for excited, ionized, and electron-attached states
Peng-Dong Fan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Higher-order equation-of-motion coupled-cluster methods for electron attachment
Muneaki Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Synthesis, ionisation potentials and electron affinities of hexaazatrinaphthylene derivatives
Stephen Barlow et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Conjugated polymer-based organic solar cells
Serap Guenes et al.
CHEMICAL REVIEWS (2007)
Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods
Jeffrey R. Gour et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Higher-order equation-of-motion coupled-cluster methods for ionization processes
Muneaki Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Advances, applications and performance of the Global Arrays shared memory programming toolkit
Jarek Nieplocha et al.
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2006)
Direct experimental probe of the on-site Coulomb repulsion in the doubly charged fullerene anion C702-
XB Wang et al.
PHYSICAL REVIEW LETTERS (2006)
Design rules for donors in bulk-heterojunction solar cells -: Towards 10 % energy-conversion efficiency
MC Scharber et al.
ADVANCED MATERIALS (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenyisiloles:: Direct measurements and comparison with experimental and theoretical estimates
XW Zhan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation
Z Benkova et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
TB Pedersen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories
S Hirata
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT
M Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT
M Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Excited-state potential energy curves of CH+:: a comparison of the EOMCCSDt and full EOMCCSDT results
K Kowalski et al.
CHEMICAL PHYSICS LETTERS (2001)
New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Nobel Lecture: Semiconducting and metallic polymers: The fourth generation of polymeric materials
AJ Heeger
REVIEWS OF MODERN PHYSICS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
The dispersion of the polarizability of C60:: A confirmation of recent experimental results through theoretical calculations
K Ruud et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)
Extended similarity transformed equation-of-motion coupled cluster theory (extended-STEOM-CC): Applications to doubly excited states and transition metal compounds
M Nooijen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)