Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Nascimento, Daniel R.; Govind, Niranjan

doi:10.1039/D2CP01132H

Title: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Journal Article · Wed Jun 22 00:00:00 EDT 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/D2CP01132H· OSTI ID:1872263

Nascimento, Daniel R. ^[1];

^[2]

Department of Chemistry, The University of Memphis, Memphis, TN, 38152, USA
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA

The emergence of state-of-the-art X-ray light sources has paved the way for novel spectroscopies that take advantage of their atomic specificity to shed light on fundamental physical, chemical, and biological processes both in the static and time domains. The success of these experiments hinges on the ability to interpret and predict core-level spectra, which has opened avenues for theory to play a key role. Over the last two decades, linear-response time-dependent density functional theory (LR-TDDFT), despite various theoretical challenges, has become a computationally attractive and versatile framework to study excited-state spectra including X-ray spectroscopies. In this context, we focus our discussion on LR-TDDFT approaches for the computation of X-ray Near-Edge Structure (XANES), Valence-to-Core X-ray Emission (VtC-XES), and Resonant Inelastic X-ray Scattering (RIXS) spectroscopies in molecular systems with an emphasis on Gaussian basis set implementations. We illustrate these approaches with applications and provide a brief outlook of possible new directions.

View Journal Article

Cite

Export

Save

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: KC-030105172685; AC05-76RL01830; AC02-05CH11231

OSTI ID:: 1872263

Alternate ID(s):: OSTI ID: 1884571

Report Number(s):: PNNL-SA-170908; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 24 Journal Issue: 24; ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (154)

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems Kasper, Joseph M.; Williams-Young, David B.; Vecharynski, Eugene Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.8b00141	journal	March 2018
Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths Ross, Matthew; Andersen, Amity; Fox, Zachary W. The Journal of Physical Chemistry B, Vol. 122, Issue 19 https://doi.org/10.1021/acs.jpcb.7b12532	journal	April 2018
Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory List, Nanna Holmgaard; Melin, Timothé Romain Léo; van Horn, Martin The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0003103	journal	May 2020
Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator Wenzel, Jan; Wormit, Michael; Dreuw, Andreas Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct5006888	journal	September 2014
Probing the Valence Electronic Structure of Low-Spin Ferrous and Ferric Complexes Using 2p3d Resonant Inelastic X-ray Scattering (RIXS) Hahn, Anselm W.; Van Kuiken, Benjamin E.; Chilkuri, Vijay Gopal Inorganic Chemistry, Vol. 57, Issue 15 https://doi.org/10.1021/acs.inorgchem.8b01550	journal	July 2018
Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue Computer Physics Communications, Vol. 221 https://doi.org/10.1016/j.cpc.2017.07.017	journal	December 2017
Lithium Insertion Mechanism in Iron Fluoride Nanoparticles Prepared by Catalytic Decomposition of Fluoropolymer Murugesan, Vijayakumar; Cho, Jong Soo; Govind, Niranjan ACS Applied Energy Materials, Vol. 2, Issue 3 https://doi.org/10.1021/acsaem.8b01983	journal	March 2019
Rotationally averaged linear absorption spectra beyond the electric-dipole approximation List, Nanna Holmgaard; Saue, Trond; Norman, Patrick Molecular Physics, Vol. 115, Issue 1-2 https://doi.org/10.1080/00268976.2016.1187773	journal	June 2016
Time-Dependent Density-Functional Theory Ullrich, Carsten A. https://doi.org/10.1093/acprof:oso/9780199563029.001.0001	book	December 2011
X-ray absorption resonances near L _2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix Kadek, Marius; Konecny, Lukas; Gao, Bin Physical Chemistry Chemical Physics, Vol. 17, Issue 35 https://doi.org/10.1039/C5CP03712C	journal	January 2015
Valence-to-core X-ray emission spectroscopy of vanadium oxide and lithiated vanadyl phosphate materials Jahrman, Evan P.; Holden, William M.; Govind, Niranjan Journal of Materials Chemistry A, Vol. 8, Issue 32 https://doi.org/10.1039/D0TA03620J	journal	January 2020
Resonant soft X-ray emission for studies of molecules and solids Nordgren, Joseph; Rubensson, Jan-Erik Journal of Electron Spectroscopy and Related Phenomena, Vol. 188 https://doi.org/10.1016/j.elspec.2012.11.004	journal	June 2013
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules Norman, Patrick; Dreuw, Andreas Chemical Reviews, Vol. 118, Issue 15 https://doi.org/10.1021/acs.chemrev.8b00156	journal	April 2018
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4804607	journal	May 2013
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL _II&III , KL _I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al ³⁺ ·(H ₂ O) ₆ , and Aqueous Al(OH) ₄ ^– Fulton, John L.; Govind, Niranjan; Huthwelker, Thomas The Journal of Physical Chemistry B, Vol. 119, Issue 26 https://doi.org/10.1021/jp511602n	journal	June 2015
Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach Ambroise, Maximilien A.; Jensen, Frank Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b01071	journal	November 2018
Valence to Core X-ray Emission Spectroscopy Gallo, Erik; Glatzel, Pieter Advanced Materials, Vol. 26, Issue 46 https://doi.org/10.1002/adma.201304994	journal	May 2014
High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes—electronic and structural information Glatzel, Pieter; Bergmann, Uwe Coordination Chemistry Reviews, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.ccr.2004.04.011	journal	January 2005
X-ray Absorption Spectroscopy of VOCl ₃ , CrO ₂ Cl ₂ , and MnO ₃ Cl: An Experimental and Theoretical Study Fronzoni, G.; Stener, M.; Decleva, P. The Journal of Physical Chemistry A, Vol. 113, Issue 12 https://doi.org/10.1021/jp808720z	journal	March 2009
Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na + Galib, M.; Schenter, G. K.; Mundy, C. J. The Journal of Chemical Physics, Vol. 149, Issue 12 https://doi.org/10.1063/1.5024568	journal	September 2018
X-Ray Absorption Spectra of Water from First Principles Calculations Prendergast, David; Galli, Giulia Physical Review Letters, Vol. 96, Issue 21 https://doi.org/10.1103/PhysRevLett.96.215502	journal	May 2006
Snapshots of the Fluctuating Hydrogen Bond Network in Liquid Water on the Sub-Femtosecond Timescale with Vibrational Resonant Inelastic x-ray Scattering Pietzsch, A.; Hennies, F.; Miedema, P. S. Physical Review Letters, Vol. 114, Issue 8 https://doi.org/10.1103/PhysRevLett.114.088302	journal	February 2015
Ligand-Sensitive But Not Ligand-Diagnostic: Evaluating Cr Valence-to-Core X-ray Emission Spectroscopy as a Probe of Inner-Sphere Coordination MacMillan, Samantha N.; Walroth, Richard C.; Perry, Demetra M. Inorganic Chemistry, Vol. 54, Issue 1 https://doi.org/10.1021/ic502152r	journal	December 2014
A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements Seidler, G. T.; Mortensen, D. R.; Remesnik, A. J. Review of Scientific Instruments, Vol. 85, Issue 11 https://doi.org/10.1063/1.4901599	journal	November 2014
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4891984	journal	August 2014
Parameter-free calculations of X-ray spectra with FEFF9 Rehr, John J.; Kas, Joshua J.; Vila, Fernando D. Physical Chemistry Chemical Physics, Vol. 12, Issue 21 https://doi.org/10.1039/b926434e	journal	January 2010
Electronic Structure of the MnO ₄ ⁻ , CrO ₄ ^2— , and VO ₄ ^3— Ions from the Metal K X‐Ray Spectra Best, P. E. The Journal of Chemical Physics, Vol. 44, Issue 9 https://doi.org/10.1063/1.1727219	journal	May 1966
Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics King, Harry F.; Stanton, Richard E.; Kim, Hojing The Journal of Chemical Physics, Vol. 47, Issue 6 https://doi.org/10.1063/1.1712221	journal	September 1967
Time dependent density functional theory of core electrons excitations Stener, M.; Fronzoni, G.; de Simone, M. Chemical Physics Letters, Vol. 373, Issue 1-2 https://doi.org/10.1016/S0009-2614(03)00543-8	journal	May 2003
Density functional calculations of excitation energies and oscillator strengths for and excitations and ionization potentials in carbonyl containing molecules Stener, M.; Lisini, A.; Decleva, P. Chemical Physics, Vol. 191, Issue 1-3 https://doi.org/10.1016/0301-0104(94)00347-D	journal	February 1995
The consequences of improperly describing oscillator strengths beyond the electric dipole approximation Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong The Journal of Chemical Physics, Vol. 143, Issue 23 https://doi.org/10.1063/1.4937410	journal	December 2015
Ultrafast Independent N−H and N−C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering Eckert, Sebastian; Norell, Jesper; Miedema, Piter S. Angewandte Chemie International Edition, Vol. 56, Issue 22 https://doi.org/10.1002/anie.201700239	journal	April 2017
2p x-ray absorption spectroscopy of 3d transition metal systems de Groot, Frank M. F.; Elnaggar, Hebatalla; Frati, Federica Journal of Electron Spectroscopy and Related Phenomena, Vol. 249 https://doi.org/10.1016/j.elspec.2021.147061	journal	May 2021
Tracking the Chemical Transformations at the Brønsted Acid Site upon Water-Induced Deprotonation in a Zeolite Pore Vjunov, Aleksei; Wang, Meng; Govind, Niranjan Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b02133	journal	October 2017
X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides Boglaienko, Daria; Andersen, Amity; Heald, Steve M. Journal of Alloys and Compounds, Vol. 897 https://doi.org/10.1016/j.jallcom.2021.162629	journal	March 2022
High-Resolution X-ray Emission and X-ray Absorption Spectroscopy de Groot, Frank Chemical Reviews, Vol. 101, Issue 6 https://doi.org/10.1021/cr9900681	journal	June 2001
Ab initio theory and calculations of X-ray spectra Rehr, John J.; Kas, Joshua J.; Prange, Micah P. Comptes Rendus Physique, Vol. 10, Issue 6 https://doi.org/10.1016/j.crhy.2008.08.004	journal	July 2009
Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments Nascimento, Daniel R.; Zhang, Yu; Bergmann, Uwe The Journal of Physical Chemistry Letters, Vol. 11, Issue 2 https://doi.org/10.1021/acs.jpclett.9b03500	journal	December 2019
Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory Sheng, Xiaowei; Zhu, Hongjuan; Yin, Kai The Journal of Physical Chemistry C, Vol. 124, Issue 8 https://doi.org/10.1021/acs.jpcc.9b10335	journal	January 2020
In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye Segatta, Francesco; Russo, Mattia; Nascimento, Daniel R. Journal of Chemical Theory and Computation, Vol. 17, Issue 11 https://doi.org/10.1021/acs.jctc.1c00570	journal	October 2021
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories Tretiak, Sergei; Isborn, Christine M.; Niklasson, Anders M. N. The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3068658	journal	February 2009
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy Bernadotte, Stephan; Atkins, Andrew J.; Jacob, Christoph R. The Journal of Chemical Physics, Vol. 137, Issue 20 https://doi.org/10.1063/1.4766359	journal	November 2012
Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations Ray, Kallol; DeBeer George, Serena; Solomon, Edward I. Chemistry - A European Journal, Vol. 13, Issue 10 https://doi.org/10.1002/chem.200601425	journal	March 2007
Bethe-Salpeter equation calculations of core excitation spectra Vinson, J.; Rehr, J. J.; Kas, J. J. Physical Review B, Vol. 83, Issue 11 https://doi.org/10.1103/PhysRevB.83.115106	journal	March 2011
Quantifying the error of the core–valence separation approximation Herbst, Michael F.; Fransson, Thomas The Journal of Chemical Physics, Vol. 153, Issue 5 https://doi.org/10.1063/5.0013538	journal	August 2020
iVI: An iterative vector interaction method for large eigenvalue problems Huang, Chao; Liu, Wenjian; Xiao, Yunlong Journal of Computational Chemistry, Vol. 38, Issue 29 https://doi.org/10.1002/jcc.24907	journal	August 2017
Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited-State Mixed Valency Liekhus-Schmaltz, Chelsea; Fox, Zachary W.; Andersen, Amity The Journal of Physical Chemistry Letters, Vol. 13, Issue 1 https://doi.org/10.1021/acs.jpclett.1c03613	journal	January 2022
Use of the Z+1-core analogy model: examples from the core-excitation spectra of CO2 and N2O Schwarz, W. H. E.; Buenker, Robert J. Chemical Physics, Vol. 13, Issue 2 https://doi.org/10.1016/0301-0104(76)80019-5	journal	March 1976
Direct SCF direct static-exchange calculations of electronic spectra �gren, Hans; Carravetta, Vincenzo; Vahtras, Olav Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050234	journal	October 1997
Spectral Signatures of Ultrafast Excited-State Intramolecular Proton Transfer from Computational Multi-edge Transient X-ray Absorption Spectroscopy Loe, Caroline M.; Liekhus-Schmaltz, Chelsea; Govind, Niranjan The Journal of Physical Chemistry Letters, Vol. 12, Issue 40 https://doi.org/10.1021/acs.jpclett.1c02483	journal	October 2021
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function Roemelt, Michael; Neese, Frank The Journal of Physical Chemistry A, Vol. 117, Issue 14 https://doi.org/10.1021/jp3126126	journal	March 2013
Supersaturated calcium carbonate solutions are classical Henzler, Katja; Fetisov, Evgenii O.; Galib, Mirza Science Advances, Vol. 4, Issue 1 https://doi.org/10.1126/sciadv.aao6283	journal	January 2018
Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach Rehn, Dirk R.; Dreuw, Andreas; Norman, Patrick Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00636	journal	October 2017
Inelastic X‐Ray Scattering in Condensed Matter Systems Isaacs, Eric D.; Platzman, Phil Physics Today, Vol. 49, Issue 2 https://doi.org/10.1063/1.881488	journal	February 1996
Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy Swarbrick, Janine C.; Kvashnin, Yaroslav; Schulte, Karina Inorganic Chemistry, Vol. 49, Issue 18 https://doi.org/10.1021/ic100755t	journal	September 2010
Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Transient Species March, Anne Marie; Assefa, Tadesse A.; Bressler, Christian The Journal of Physical Chemistry C, Vol. 119, Issue 26 https://doi.org/10.1021/jp511838q	journal	February 2015
Recent advances in ultrafast X-ray sources Schoenlein, Robert; Elsaesser, Thomas; Holldack, Karsten Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145 https://doi.org/10.1098/rsta.2018.0384	journal	April 2019
From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of Ni ²⁺ in Aqueous Solution with Resonant Inelastic X-ray Scattering Kunnus, Kristjan; Josefsson, Ida; Schreck, Simon The Journal of Physical Chemistry B, Vol. 117, Issue 51 https://doi.org/10.1021/jp4100813	journal	December 2013
Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems Bussy, Augustin; Hutter, Jürg Physical Chemistry Chemical Physics, Vol. 23, Issue 8 https://doi.org/10.1039/D0CP06164F	journal	January 2021
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory Nascimento, Daniel R.; DePrince, A. Eugene The Journal of Physical Chemistry Letters, Vol. 8, Issue 13 https://doi.org/10.1021/acs.jpclett.7b01206	journal	June 2017
Ruthenium 4d-to-2p X-ray Emission Spectroscopy: A Simultaneous Probe of the Metal and the Bound Ligands Levin, Natalia; Peredkov, Sergey; Weyhermüller, Thomas Inorganic Chemistry, Vol. 59, Issue 12 https://doi.org/10.1021/acs.inorgchem.0c00663	journal	May 2020
Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states Wenzel, Jan; Holzer, Andre; Wormit, Michael The Journal of Chemical Physics, Vol. 142, Issue 21 https://doi.org/10.1063/1.4921841	journal	June 2015
Time-dependent density functional theory within the Tamm–Dancoff approximation Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 314, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)01149-5	journal	December 1999
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation Nanda, Kaushik D.; Vidal, Marta L.; Faber, Rasmus Physical Chemistry Chemical Physics, Vol. 22, Issue 5 https://doi.org/10.1039/C9CP03688A	journal	January 2020
Singularities in the X-Ray Absorption and Emission of Metals. III. One-Body Theory Exact Solution NoziÈRes, P.; De Dominicis, C. T. Physical Review, Vol. 178, Issue 3 https://doi.org/10.1103/PhysRev.178.1097	journal	February 1969
Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water Fouda, Adam E. A.; Purnell, Gregory I.; Besley, Nicholas A. Journal of Chemical Theory and Computation, Vol. 14, Issue 5 https://doi.org/10.1021/acs.jctc.8b00211	journal	March 2018
Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation Park, Young Choon; Perera, Ajith; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 155, Issue 9 https://doi.org/10.1063/5.0059276	journal	September 2021
EOM-CC methods with approximate triple excitations applied to core excitation and ionisation energies Matthews, Devin A. Molecular Physics https://doi.org/10.1080/00268976.2020.1771448	journal	May 2020
Molecular Modes of Attosecond Charge Migration Folorunso, Aderonke S.; Bruner, Adam; Mauger, François Physical Review Letters, Vol. 126, Issue 13 https://doi.org/10.1103/PhysRevLett.126.133002	journal	March 2021
Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions Beckwith, Martha A.; Roemelt, Michael; Collomb, Marie-Noëlle Inorganic Chemistry, Vol. 50, Issue 17 https://doi.org/10.1021/ic200970t	journal	September 2011
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states Pinjari, Rahul V.; Delcey, Mickaël G.; Guo, Meiyuan The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896373	journal	September 2014
Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane Andersen, Amity; Rajput, Nav Nidhi; Han, Kee Sung Chemistry of Materials, Vol. 31, Issue 7 https://doi.org/10.1021/acs.chemmater.8b03944	journal	February 2019
Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory Zhang, Yu; Mukamel, Shaul; Khalil, Munira Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00763	journal	November 2015
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations Brabec, Jiří; Bhaskaran-Nair, Kiran; Govind, Niranjan The Journal of Chemical Physics, Vol. 137, Issue 17 https://doi.org/10.1063/1.4764355	journal	November 2012
Quadratic response functions within the time-dependent Hartree-Fock approximation Dalgaard, E. Physical Review A, Vol. 26, Issue 1 https://doi.org/10.1103/PhysRevA.26.42	journal	July 1982
Chemical dependence of interatomic X-ray transition energies and intensities – a study of Mn Kβ″ and Kβ2,5 spectra Bergmann, U.; Horne, C. R.; Collins, T. J. Chemical Physics Letters, Vol. 302, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)00095-0	journal	March 1999
Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT Brabec, Jiri; Lin, Lin; Shao, Meiyue Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00887	journal	October 2015
Kβ X-ray Emission Spectroscopy Offers Unique Chemical Bonding Insights: Revisiting the Electronic Structure of Ferrocene Lancaster, Kyle M.; Finkelstein, Kenneth D.; DeBeer, Serena Inorganic Chemistry, Vol. 50, Issue 14 https://doi.org/10.1021/ic200822b	journal	July 2011
Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A. The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4977178	journal	March 2017
Theoretical approaches to x-ray absorption fine structure Rehr, J. J.; Albers, R. C. Reviews of Modern Physics, Vol. 72, Issue 3 https://doi.org/10.1103/RevModPhys.72.621	journal	July 2000
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study Maganas, Dimitrios; DeBeer, Serena; Neese, Frank Inorganic Chemistry, Vol. 56, Issue 19 https://doi.org/10.1021/acs.inorgchem.7b01810	journal	September 2017
Quantum Chemical Calculations of X-ray Emission Spectroscopy Wadey, Jack D.; Besley, Nicholas A. Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500566k	journal	September 2014
Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory Faber, Rasmus; Coriani, Sonia Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b01020	journal	November 2018
Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity March, Anne Marie; Doumy, Gilles; Andersen, Amity The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5117318	journal	October 2019
New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States Vidal, Marta L.; Feng, Xintian; Epifanovsky, Evgeny Journal of Chemical Theory and Computation, Vol. 15, Issue 5 https://doi.org/10.1021/acs.jctc.9b00039	journal	April 2019
Molecular structure and stability of dissolved lithium polysulfide species Vijayakumar, M.; Govind, Niranjan; Walter, Eric Phys. Chem. Chem. Phys., Vol. 16, Issue 22 https://doi.org/10.1039/C4CP00889H	journal	January 2014
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^† Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W. The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801738f	journal	December 2008
Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy Besley, Nicholas A. Accounts of Chemical Research, Vol. 53, Issue 7 https://doi.org/10.1021/acs.accounts.0c00171	journal	July 2020
Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory Tsuchimochi, Takashi; Kobayashi, Masato; Nakata, Ayako Journal of Computational Chemistry, Vol. 29, Issue 14 https://doi.org/10.1002/jcc.20969	journal	November 2008
Sulfur Kβ X-ray emission spectroscopy: comparison with sulfur K-edge X-ray absorption spectroscopy for speciation of organosulfur compounds Qureshi, Muhammad; Nowak, Stanisław H.; Vogt, Linda I. Physical Chemistry Chemical Physics, Vol. 23, Issue 8 https://doi.org/10.1039/D0CP05323F	journal	January 2021
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 2020
Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule Temperton, Robert H.; Skowron, Stephen T.; Handrup, Karsten The Journal of Chemical Physics, Vol. 151, Issue 7 https://doi.org/10.1063/1.5114692	journal	August 2019
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework Coriani, Sonia; Koch, Henrik The Journal of Chemical Physics, Vol. 143, Issue 18 https://doi.org/10.1063/1.4935712	journal	November 2015
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption Lopata, K.; Van Kuiken, B. E.; Khalil, M. Journal of Chemical Theory and Computation, Vol. 8, Issue 9 https://doi.org/10.1021/ct3005613	journal	August 2012
Unphysical divergences in response theory Parker, Shane M.; Roy, Saswata; Furche, Filipp The Journal of Chemical Physics, Vol. 145, Issue 13 https://doi.org/10.1063/1.4963749	journal	October 2016
Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework Nascimento, Daniel R.; Biasin, Elisa; Poulter, Benjamin I. Journal of Chemical Theory and Computation, Vol. 17, Issue 5 https://doi.org/10.1021/acs.jctc.1c00144	journal	April 2021
Maximum Overlap Atomic and Molecular Orbitals Lykos, Peter G.; Schmeising, Howard N. The Journal of Chemical Physics, Vol. 35, Issue 1 https://doi.org/10.1063/1.1731901	journal	July 1961
Resonant inelastic x-ray scattering studies of elementary excitations Ament, Luuk J. P.; van Veenendaal, Michel; Devereaux, Thomas P. Reviews of Modern Physics, Vol. 83, Issue 2 https://doi.org/10.1103/RevModPhys.83.705	journal	June 2011
Time-dependent density functional theory for radicals Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 302, Issue 5-6 https://doi.org/10.1016/S0009-2614(99)00137-2	journal	March 1999
Quantitatively Probing the Al Distribution in Zeolites Vjunov, Aleksei; Fulton, John L.; Huthwelker, Thomas Journal of the American Chemical Society, Vol. 136, Issue 23 https://doi.org/10.1021/ja501361v	journal	May 2014
Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907376	journal	February 2015
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J. The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477483	journal	November 1998
Time-dependent density functional theory calculations of the spectroscopy of core electrons Besley, Nicholas A.; Asmuruf, Frans A. Physical Chemistry Chemical Physics, Vol. 12, Issue 38 https://doi.org/10.1039/c002207a	journal	January 2010
Double excitations within time-dependent density functional theory linear response Maitra, Neepa T.; Zhang, Fan; Cave, Robert J. The Journal of Chemical Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.1651060	journal	April 2004
Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator Wenzel, Jan; Wormit, Michael; Dreuw, Andreas Journal of Computational Chemistry, Vol. 35, Issue 26 https://doi.org/10.1002/jcc.23703	journal	August 2014
Valence-to-Core-Detected X-ray Absorption Spectroscopy: Targeting Ligand Selectivity Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper Journal of the American Chemical Society, Vol. 136, Issue 28 https://doi.org/10.1021/ja504206y	journal	July 2014
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules Coriani, Sonia; Christiansen, Ove; Fransson, Thomas Physical Review A, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRevA.85.022507	journal	February 2012
Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory Peng, Ruojing; Copan, Andreas V.; Sokolov, Alexander Yu. The Journal of Physical Chemistry A, Vol. 123, Issue 9 https://doi.org/10.1021/acs.jpca.8b12259	journal	February 2019
Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy Tetef, Samantha; Govind, Niranjan; Seidler, Gerald T. Physical Chemistry Chemical Physics, Vol. 23, Issue 41 https://doi.org/10.1039/D1CP02903G	journal	January 2021
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering Biasin, Elisa; Nascimento, Daniel R.; Poulter, Benjamin I. Chemical Science, Vol. 12, Issue 10 https://doi.org/10.1039/D0SC06227H	journal	January 2021
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory Konecny, Lukas; Vicha, Jan; Komorovsky, Stanislav Inorganic Chemistry, Vol. 61, Issue 2 https://doi.org/10.1021/acs.inorgchem.1c02412	journal	December 2021
iVI‐TD‐DFT: An iterative vector interaction method for exterior/interior roots of TD‐DFT Huang, Chao; Liu, Wenjian Journal of Computational Chemistry, Vol. 40, Issue 9 https://doi.org/10.1002/jcc.25569	journal	October 2018
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra Vidal, Marta L.; Pokhilko, Pavel; Krylov, Anna I. The Journal of Physical Chemistry Letters, Vol. 11, Issue 19 https://doi.org/10.1021/acs.jpclett.0c02027	journal	September 2020
Perspective: Fundamental aspects of time-dependent density functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 144, Issue 22 https://doi.org/10.1063/1.4953039	journal	June 2016
Real-Time Time-Dependent Electronic Structure Theory Li, Xiaosong; Govind, Niranjan; Isborn, Christine Chemical Reviews, Vol. 120, Issue 18 https://doi.org/10.1021/acs.chemrev.0c00223	journal	August 2020
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems Komorovsky, Stanislav; Cherry, Peter J.; Repisky, Michal The Journal of Chemical Physics, Vol. 151, Issue 18 https://doi.org/10.1063/1.5121713	journal	November 2019
Time-Dependent Density Functional Response Theory for Molecules Casida, Mark E. Recent Advances in Density Functional Methods https://doi.org/10.1142/9789812830586_0005	book	November 1995
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Excited States of H2O using improved virtual orbitals Hunt, sWilliam J.; Goddard, William A. Chemical Physics Letters, Vol. 3, Issue 6 https://doi.org/10.1016/0009-2614(69)80154-5	journal	June 1969
Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Kα and Valence-to-Core Kβ X-ray Emission Spectroscopy Holden, William M.; Jahrman, Evan P.; Govind, Niranjan The Journal of Physical Chemistry A, Vol. 124, Issue 26 https://doi.org/10.1021/acs.jpca.0c04195	journal	June 2020
Model Order Reduction Algorithm for Estimating the Absorption Spectrum Van Beeumen, Roel; Williams-Young, David B.; Kasper, Joseph M. Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00402	journal	September 2017
Resonant Inelastic Scattering Spectra of Free Molecules with Vibrational Resolution Hennies, Franz; Pietzsch, Annette; Berglund, Martin Physical Review Letters, Vol. 104, Issue 19 https://doi.org/10.1103/PhysRevLett.104.193002	journal	May 2010
All-Electron BSE@ GW Method for K -Edge Core Electron Excitation Energies Yao, Yi; Golze, Dorothea; Rinke, Patrick Journal of Chemical Theory and Computation, Vol. 18, Issue 3 https://doi.org/10.1021/acs.jctc.1c01180	journal	February 2022
Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods Liu, Junzi; Matthews, Devin; Coriani, Sonia Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01160	journal	January 2019
Accelerating molecular property calculations with nonorthonormal Krylov space methods Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947245	journal	May 2016
Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes Liekhus-Schmaltz, Chelsea E.; Ho, Phay J.; Weakly, Robert B. The Journal of Chemical Physics, Vol. 154, Issue 21 https://doi.org/10.1063/5.0047381	journal	June 2021
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra DeBeer George, Serena; Petrenko, Taras; Neese, Frank Inorganica Chimica Acta, Vol. 361, Issue 4 https://doi.org/10.1016/j.ica.2007.05.046	journal	March 2008
Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide Fouda, Adam E. A.; Seitz, Linsey C.; Hauschild, Dirk The Journal of Physical Chemistry Letters, Vol. 11, Issue 18 https://doi.org/10.1021/acs.jpclett.0c01981	journal	August 2020
Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy Lee, Nicole; Petrenko, Taras; Bergmann, Uwe Journal of the American Chemical Society, Vol. 132, Issue 28 https://doi.org/10.1021/ja101281e	journal	July 2010
A simple molecular orbital picture of RIXS distilled from many-body damped response theory Nanda, Kaushik D.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 152, Issue 24 https://doi.org/10.1063/5.0010295	journal	June 2020
Simulating Ru L ₃ -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L. The Journal of Physical Chemistry A, Vol. 117, Issue 21 https://doi.org/10.1021/jp401020j	journal	May 2013
Resonant X-ray Raman scattering Gel'mukhanov, Faris; Ågren, Hans Physics Reports, Vol. 312, Issue 3-6 https://doi.org/10.1016/S0370-1573(99)00003-4	journal	May 1999
Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections Ou, Qi; Alguire, Ethan C.; Subotnik, Joseph E. The Journal of Physical Chemistry B, Vol. 119, Issue 24 https://doi.org/10.1021/jp5057682	journal	August 2014
HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays? Bauer, Matthias Phys. Chem. Chem. Phys., Vol. 16, Issue 27 https://doi.org/10.1039/C4CP00904E	journal	January 2014
Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra Zheng, Lianjun; Polizzi, Nicholas F.; Dave, Adarsh R. The Journal of Physical Chemistry A, Vol. 120, Issue 11 https://doi.org/10.1021/acs.jpca.6b00692	journal	March 2016
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation Repisky, Michal; Konecny, Lukas; Kadek, Marius Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501078d	journal	February 2015
Quadratic Response Properties from TDDFT: Trials and Tribulations Parker, Shane M.; Rappoport, Dmitrij; Furche, Filipp Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b01008	journal	December 2017
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy Peng, Bo; Lestrange, Patrick J.; Goings, Joshua J. Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00459	journal	August 2015
Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory Triguero, L.; Pettersson, L. G. M.; Ågren, H. Physical Review B, Vol. 58, Issue 12 https://doi.org/10.1103/PhysRevB.58.8097	journal	September 1998
Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies Faber, Rasmus; Coriani, Sonia Physical Chemistry Chemical Physics, Vol. 22, Issue 5 https://doi.org/10.1039/C9CP03696B	journal	January 2020
First-order derivative couplings between excited states from adiabatic TDDFT response theory Ou, Qi; Bellchambers, Gregory D.; Furche, Filipp The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4906941	journal	February 2015
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes Josefsson, Ida; Kunnus, Kristjan; Schreck, Simon The Journal of Physical Chemistry Letters, Vol. 3, Issue 23 https://doi.org/10.1021/jz301479j	journal	November 2012
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation List, Nanna Holmgaard; Kauczor, Joanna; Saue, Trond The Journal of Chemical Physics, Vol. 142, Issue 24 https://doi.org/10.1063/1.4922697	journal	June 2015
Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States Liang, Wenkel; Fischer, Sean A.; Frisch, Michael J. Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200485x	journal	October 2011
Ab initio methods for L-edge x-ray absorption spectroscopy Kasper, Joseph M.; Stetina, Torin F.; Jenkins, Andrew J. Chemical Physics Reviews, Vol. 1, Issue 1 https://doi.org/10.1063/5.0029725	journal	December 2020
Simulating X‐ray absorption spectra with complete active space self‐consistent field linear response methods Helmich‐Paris, Benjamin International Journal of Quantum Chemistry, Vol. 121, Issue 3 https://doi.org/10.1002/qua.26559	journal	November 2020
X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes Smolentsev, Grigory; Soldatov, Alexander V.; Messinger, Johannes Journal of the American Chemical Society, Vol. 131, Issue 36 https://doi.org/10.1021/ja808526m	journal	September 2009
Modeling L _2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory Stetina, Torin F.; Kasper, Joseph M.; Li, Xiaosong The Journal of Chemical Physics, Vol. 150, Issue 23 https://doi.org/10.1063/1.5091807	journal	June 2019
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Davidson, Ernest R. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90065-0	journal	January 1975
Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory Fransson, Thomas; Coriani, Sonia; Christiansen, Ove The Journal of Chemical Physics, Vol. 138, Issue 12 https://doi.org/10.1063/1.4795835	journal	March 2013
Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states Vidal, Marta L.; Krylov, Anna I.; Coriani, Sonia Physical Chemistry Chemical Physics https://doi.org/10.1039/C9CP03695D	journal	January 2020
Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters Ågren, Hans; Carravetta, Vincenzo; Vahtras, Olav Chemical Physics Letters, Vol. 222, Issue 1-2 https://doi.org/10.1016/0009-2614(94)00318-1	journal	May 1994
Calculating Derivative Couplings between Time-Dependent Hartree–Fock Excited States with Pseudo-Wavefunctions Alguire, Ethan C.; Ou, Qi; Subotnik, Joseph E. The Journal of Physical Chemistry B, Vol. 119, Issue 24 https://doi.org/10.1021/jp505767b	journal	August 2014

Similar Records

Correction: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Journal Article · Wed Aug 24 00:00:00 EDT 2022 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1872263

Nascimento, Daniel R.; Govind, Niranjan

Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy

Journal Article · Thu Oct 07 00:00:00 EDT 2021 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1872263

Tetef, Samantha; Govind, Niranjan; Seidler, Gerald T.

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

Journal Article · Mon Nov 09 00:00:00 EST 2015 · Journal of Chemical Theory and Computation · OSTI ID:1872263

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Citation Formats

References (154)

Similar Records

Related Subjects