Related references
Note: Only part of the references are listed.Theoretical X-ray spectroscopy of transition metal compounds
Sergey I. Bokarev et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach
Diptarka Hait et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra
J. J. Rehr et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy
Ronit Sarangi et al.
MOLECULAR PHYSICS (2020)
X-Ray Absorption Spectrum of the N2+ Molecular Ion
R. Lindblad et al.
PHYSICAL REVIEW LETTERS (2020)
Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization
Ian D. Kivlichan et al.
QUANTUM (2020)
Core excitations with excited state mean field and perturbation theory
Scott M. Garner et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
The carbon and oxygen K-edge NEXAFS spectra of CO+
Rafael C. Couto et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
Katherine J. Oosterbaan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states
Marta L. Vidal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples
Bruno Nunes Cabral Tenorio et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches
Young Choon Park et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states
Joonho Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Quantum simulations of excited states with active-space downfolded Hamiltonians
Nicholas P. Bauman et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization
Dominic W. Berry et al.
QUANTUM (2019)
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
Patrick Norman et al.
CHEMICAL REVIEWS (2018)
Roadmap of ultrafast x-ray atomic and molecular physics
Linda Young et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2018)
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
Arman Sadybekov et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Simulation of Near-Edge X-ray Absorption Fine Structure with Time Dependent Equation-of-Motion Coupled-Cluster Theory
Daniel R. Nascimento et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Elucidating reaction mechanisms on quantum computers
Markus Reiher et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Photoinduced Structural Dynamics of Molecular Systems Mapped by Time-Resolved X-ray Methods
Majed Chergui et al.
CHEMICAL REVIEWS (2017)
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory
Rolf H. Myhre et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
GW method and Bethe-Salpeter equation for calculating electronic excitations
Xia Leng et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)
Time-resolved X-ray spectroscopies of chemical systems: New perspectives
Majed Chergui
STRUCTURAL DYNAMICS-US (2016)
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
Sonia Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
Bo Peng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Tunable Organic Photocatalysts for Visible-Light-Driven Hydrogen Evolution
Reiner Sebastian Sprick et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Robust calibration of a universal single-qubit gate set via robust phase estimation
Shelby Kimmel et al.
PHYSICAL REVIEW A (2015)
Progress towards practical quantum variational algorithms
Dave Wecker et al.
PHYSICAL REVIEW A (2015)
Efficient Synthesis of Universal Repeat-Until-Success Quantum Circuits
Alex Bocharov et al.
PHYSICAL REVIEW LETTERS (2015)
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
C. J. Milne et al.
COORDINATION CHEMISTRY REVIEWS (2014)
Regulating proton-coupled electron transfer for efficient water splitting by manganese oxides at neutral pH
Akira Yamaguchi et al.
NATURE COMMUNICATIONS (2014)
Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory
Joanna Kauczor et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach
Sangita Sen et al.
MOLECULAR PHYSICS (2013)
Multireference Nature of Chemistry: The Coupled-Cluster View
Dmitry I. Lyakh et al.
CHEMICAL REVIEWS (2012)
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
Jiri Brabec et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
Sonia Coriani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
Sonia Coriani et al.
PHYSICAL REVIEW A (2012)
Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice
Lingzhu Kong et al.
PHYSICAL REVIEW B (2012)
Optical Studies of Dynamics in Noble Metal Nanostructures
Gregory V. Hartland
CHEMICAL REVIEWS (2011)
Proton Coupled Electron Transfer and Redox-Active Tyrosine Z in the Photosynthetic Oxygen-Evolving Complex
James M. Keough et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Calculation of properties with the coupled-cluster method
Hendrik J. Monkhorst
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz
Sanghamitra Das et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Self-consistent-field calculations of core excited states
Nicholas A. Besley et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Conjugated polymer photovoltaic materials with broad absorption band and high charge carrier mobility
Yongfang Li et al.
ADVANCED MATERIALS (2008)
Triple excitations in state-specific multireference coupled cluster theory:: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The restricted active space followed by second-order perturbation theory method:: Theory and application to the study of CuO2 and Cu2O2 systems
Per Ake Malmqvist et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Quantum dot solar cells.: Tuning photoresponse through size and shape control of CdSe-TiO2 architecture
Anusorn Kongkanand et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Mechanistic insight into the TiO2 photocatalytic reactions:: Design of new photocatalysts
Takashi Tachikawa et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Conjugated polymer photovoltaic devices and materials
Attila J. Mozer et al.
COMPTES RENDUS CHIMIE (2006)
Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method
Y Ohtsuka et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Conjugated polymer photovoltaic cells
KM Coakley et al.
CHEMISTRY OF MATERIALS (2004)
Structural basis of a phototropin light switch
SM Harper et al.
SCIENCE (2003)
Continuous transition between Brillouin-Wigner and Rayleigh-Schrodinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster
J Pittner
JOURNAL OF CHEMICAL PHYSICS (2003)
Kinetic of proton-coupled electron-transfer reactions to the manganese-oxo cubane complexes containing the Mn4O46+ and Mn4O47+ core types
M Maneiro et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2003)
The restricted active space (RAS) state interaction approach with spin-orbit coupling
PÅ Malmqvist et al.
CHEMICAL PHYSICS LETTERS (2002)
DNA/RNA nucleotides and nucleosides: direct measurement of excited-state lifetimes by femtosecond fluorescence up-conversion
J Peon et al.
CHEMICAL PHYSICS LETTERS (2001)
DNA excited-state dynamics: Ultrafast internal conversion and vibrational cooling in a series of nucleosides
JML Pecourt et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (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)
Proteorhodopsin phototrophy in the ocean
O Béjà et al.
NATURE (2001)
Structure of a flavin-binding plant photoreceptor domain: Insights into light-mediated signal transduction
S Crosson et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2001)
Theoretical approaches to x-ray absorption fine structure
JJ Rehr et al.
REVIEWS OF MODERN PHYSICS (2000)
Share Paper
