Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water

Teresa Head-Gordon and Steven W. Rick

Phys. Chem. Chem. Phys., 2007, 9, 83
DOI: 10.1039/B614742A

X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum solvation models: a first-principles study

Weijie Hua, Yue-Jie Ai, Bin Gao, Hongbao Li, Hans Ågren and Yi Luo

Phys. Chem. Chem. Phys., 2012, 14, 9666
DOI: 10.1039/c2cp40732a

Probing the hydrogen-bond network of water via time-resolved soft X-ray spectroscopy

Nils Huse, Haidan Wen, Dennis Nordlund, Erzsi Szilagyi, Dan Daranciang, Timothy A. Miller, Anders Nilsson, Robert W. Schoenlein and Aaron M. Lindenberg

Phys. Chem. Chem. Phys., 2009, 11, 3951
DOI: 10.1039/b822210j

Requirements of first-principles calculations of X-ray absorption spectra of liquid water

Thomas Fransson, Iurii Zhovtobriukh, Sonia Coriani, Kjartan T. Wikfeldt, Patrick Norman and Lars G. M. Pettersson

Phys. Chem. Chem. Phys., 2016, 18, 566
DOI: 10.1039/C5CP03919C

Ultraintense, ultrashort pulse X-ray scattering in small molecules

Phay J. Ho, Adam E. A. Fouda, Kai Li, Gilles Doumy and Linda Young

Faraday Discuss., 2021, 228, 139
DOI: 10.1039/D0FD00106F

Inner-shell spectroscopy by the Gaussian and augmented plane wave method

Marcella Iannuzzi and J?rg Hutter

Phys. Chem. Chem. Phys., 2007, 9, 1599
DOI: 10.1039/b615522g

A Ru–Ru pair housed in ruthenium phthalocyanine: the role of a “cage” architecture in the molecule coupling with the Ag(111) surface

Paola Alippi, Valeria Lanzilotto, Anna Maria Paoletti, Giuseppe Mattioli, Gloria Zanotti, Giovanna Pennesi, Francesco Filippone, Albano Cossaro, Alberto Verdini, Alberto Morgante and Aldo Amore Bonapasta

Phys. Chem. Chem. Phys., 2017, 19, 1449
DOI: 10.1039/C6CP06094C

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data

Kjartan T. Wikfeldt, Mikael Leetmaa, Mathias P. Ljungberg, Anders Nilsson and Lars G. M. Pettersson

J. Phys. Chem. B, 2009, 113, 6246
DOI: 10.1021/jp9007619

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

Andreas Møgelhøj, André K. Kelkkanen, K. Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G. M. Pettersson, Bengt I. Lundqvist, Karsten W. Jacobsen, Anders Nilsson and Jens K. Nørskov

J. Phys. Chem. B, 2011, 115, 14149
DOI: 10.1021/jp2040345

Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection

Abdulrahman Y. Zamani and Hrant P. Hratchian

Molecular Physics, 2024
DOI: 10.1080/00268976.2024.2398142

Molecular orientation and optical luminescence properties of soluble star shaped oligothiophene molecules for organic electronic applications

Regan G. Wilks, Gap Soo Chang, Kyung Hwan Kim, Dong Hoon Choi and Alexander Moewes

Journal of Electron Spectroscopy and Related Phenomena, 2011, 184, 355
DOI: 10.1016/j.elspec.2011.01.004

The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic and Aliphatic Sulfur Compounds

A. Mijovilovich, L. G. M. Pettersson, S. Mangold, M. Janousch, J. Susini, M. Salome, F. M. F. de Groot and B. M. Weckhuysen

J. Phys. Chem. A, 2009, 113, 2750
DOI: 10.1021/jp806823c

Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

Georg S. Michelitsch and Karsten Reuter

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5083618

Systematic correction of core-loss spectra via machine learning: bridging the gap between simulated and experimental spectra

Yinan Wang, Yu Fujikata, Louis Wong, Yasuji Muramatsu and Teruyasu Mizoguchi

Ultramicroscopy, 2026, 283, 114336
DOI: 10.1016/j.ultramic.2026.114336

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

Yufeng Liang, John Vinson, Sri Pemmaraju, Walter S. Drisdell, Eric L. Shirley and David Prendergast

Phys. Rev. Lett., 2017, 118
DOI: 10.1103/PhysRevLett.118.096402

The local structure of protonated water from x-ray absorption and density functional theory

Matteo Cavalleri, Lars-Åke Näslund, David C. Edwards, Philippe Wernet, Hirohito Ogasawara, Satish Myneni, Lars Ojamäe, Michael Odelius, Anders Nilsson and Lars G. M. Pettersson

The Journal of Chemical Physics, 2006, 124
DOI: 10.1063/1.2199828

The single donator-single acceptor hydrogen bonding structure in water probed by Raman spectroscopy

Qiang Sun

The Journal of Chemical Physics, 2010, 132
DOI: 10.1063/1.3308496

Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy

Magnus W. D. Hanson-Heine, Michael W. George and Nicholas A. Besley

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4977178

Isotope effects in liquid water probed by x-ray Raman spectroscopy

U. Bergmann, D. Nordlund, Ph. Wernet, M. Odelius, L. G. M. Pettersson and A. Nilsson

Phys. Rev. B, 2007, 76
DOI: 10.1103/PhysRevB.76.024202

X-ray Raman scattering provides evidence for interfacial acetonitrile-water dipole interactions in aqueous solutions

Ningdong Huang, Dennis Nordlund, Congcong Huang, Uwe Bergmann, Thomas M. Weiss, Lars G. M. Pettersson and Anders Nilsson

The Journal of Chemical Physics, 2011, 135
DOI: 10.1063/1.3655468

Cations Strongly Reduce Electron-Hopping Rates in Aqueous Solutions

Niklas Ottosson, Michael Odelius, Daniel Spångberg, Wandared Pokapanich, Mattias Svanqvist, Gunnar Öhrwall, Bernd Winter and Olle Björneholm

J. Am. Chem. Soc., 2011, 133, 13489
DOI: 10.1021/ja204100j

Impact of finite‐temperature and condensed‐phase effects on theoretical X‐ray absorption spectra of transition metal complexes

Patrick Müller, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer and Thomas D. Kühne

J Comput Chem, 2019, 40, 712
DOI: 10.1002/jcc.25641

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs

T. Tokushima, Y. Harada, O. Takahashi, Y. Senba, H. Ohashi, L.G.M. Pettersson, A. Nilsson and S. Shin

Chemical Physics Letters, 2008, 460, 387
DOI: 10.1016/j.cplett.2008.04.077

Localized Charge Transfer in a Molecularly Doped Conducting Polymer

E. F. Aziz, A. Vollmer, S. Eisebitt, W. Eberhardt, P. Pingel, D. Neher and N. Koch

Advanced Materials, 2007, 19, 3257
DOI: 10.1002/adma.200700926

Empty electron states in cobalt-intercalated graphene

Alberto Calloni, Gianlorenzo Bussetti, Giulia Avvisati, Madan S. Jagadeesh, Daniela Pacilè, Andrea Ferretti, Daniele Varsano, Claudia Cardoso, Lamberto Duò, Franco Ciccacci and Maria Grazia Betti

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0021814

Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States

Wallace D. Derricotte and Francesco A. Evangelista

J. Chem. Theory Comput., 2017, 13, 5984
DOI: 10.1021/acs.jctc.7b00493

DFT Studies and Experiments on Biocatalytic Centers: Structure, Vibrations, and Core Excitations of the K[VO(O2)Hheida] Complex

L. L. Sun, K. E. Hermann, J. Noack, O. Timpe, D. Teschner, M. Hävecker, A. Trunschke and R. Schlögl

J. Phys. Chem. C, 2014, 118, 24611
DOI: 10.1021/jp5081719

Hydrogen bonds in liquid water studied by photoelectron spectroscopy

Bernd Winter, Emad F. Aziz, Uwe Hergenhahn, Manfred Faubel and Ingolf V. Hertel

The Journal of Chemical Physics, 2007, 126
DOI: 10.1063/1.2710792

Simulation of x-ray absorption near-edge spectra and x-ray fluorescence spectra of optically excited molecules

R. K. Pandey and Shaul Mukamel

The Journal of Chemical Physics, 2006, 124
DOI: 10.1063/1.2173243

X-ray absorption from large molecules at metal surfaces: Theoretical and experimental results for Co-OEP on Ni(100)

C. S. Guo, L. Sun, K. Hermann, C. F. Hermanns, M. Bernien and W. Kuch

The Journal of Chemical Physics, 2012, 137
DOI: 10.1063/1.4765373

Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy

Yu Zhang, Daniel Healion, Jason D. Biggs and Shaul Mukamel

The Journal of Chemical Physics, 2013, 138
DOI: 10.1063/1.4798635

Tetrahedral structure or chains for liquid water

Teresa Head-Gordon and Margaret E. Johnson

Proc. Natl. Acad. Sci. U.S.A., 2006, 103, 7973
DOI: 10.1073/pnas.0510593103

An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code

M.P. Ljungberg, J.J. Mortensen and L.G.M. Pettersson

Journal of Electron Spectroscopy and Related Phenomena, 2011, 184, 427
DOI: 10.1016/j.elspec.2011.05.004

Structure and Bonding of the Water−Hydroxyl Mixed Phase on Pt(111)

T. Schiros, L.-Å. Näslund, K. Andersson, J. Gyllenpalm, G. S. Karlberg, M. Odelius, H. Ogasawara, L. G. M. Pettersson and A. Nilsson

J. Phys. Chem. C, 2007, 111, 15003
DOI: 10.1021/jp073405f

Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations

Timothy T. Fister, Kenneth P. Nagle, Fernando D. Vila, Gerald T. Seidler, Christopher Hamner, Julie O. Cross and John J. Rehr

Phys. Rev. B, 2009, 79
DOI: 10.1103/PhysRevB.79.174117

Soft X-ray Absorption Spectroscopy of Liquids and Solutions

Jacob W. Smith and Richard J. Saykally

Chem. Rev., 2017, 117, 13909
DOI: 10.1021/acs.chemrev.7b00213

Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: Quantum Theory and Experiment

C. S. Guo, K. Hermann, M. Hävecker, J. P. Thielemann, P. Kube, L. J. Gregoriades, A. Trunschke, J. Sauer and R. Schlögl

J. Phys. Chem. C, 2011, 115, 15449
DOI: 10.1021/jp2034642

Theoretical optical and x-ray spectra of liquid and solid H2O

J. Vinson, J. J. Kas, F. D. Vila, J. J. Rehr and E. L. Shirley

Phys. Rev. B, 2012, 85
DOI: 10.1103/PhysRevB.85.045101

Quantitative resonant soft x-ray reflectivity of ultrathin anisotropic organic layers: Simulation and experiment of PTCDA on Au

R. Capelli, N. Mahne, K. Koshmak, A. Giglia, B. P. Doyle, S. Mukherjee, S. Nannarone and L. Pasquali

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4956452

Quantum effects in liquid water from an ab initio-based polarizable force field

Francesco Paesani, Satoru Iuchi and Gregory A. Voth

The Journal of Chemical Physics, 2007, 127
DOI: 10.1063/1.2759484

A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy

Iradwikanari Waluyo, Dennis Nordlund, Uwe Bergmann, Daniel Schlesinger, Lars G. M. Pettersson and Anders Nilsson

The Journal of Chemical Physics, 2014, 140
DOI: 10.1063/1.4881600

Resonant inelastic X-ray scattering of liquid water

Anders Nilsson, Takashi Tokushima, Yuka Horikawa, Yoshihisa Harada, Mathias P. Ljungberg, Shik Shin and Lars G.M. Pettersson

Journal of Electron Spectroscopy and Related Phenomena, 2013, 188, 84
DOI: 10.1016/j.elspec.2012.09.011

Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section

Jonas A. Sellberg, Sarp Kaya, Vegard H. Segtnan, Chen Chen, Tolek Tyliszczak, Hirohito Ogasawara, Dennis Nordlund, Lars G. M. Pettersson and Anders Nilsson

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4890035

Excited state properties of liquid water

Viviana Garbuio, Michele Cascella and Olivia Pulci

J. Phys.: Condens. Matter, 2009, 21, 033101
DOI: 10.1088/0953-8984/21/3/033101

X-ray and Electron Spectroscopy of Water

Thomas Fransson, Yoshihisa Harada, Nobuhiro Kosugi, Nicholas A. Besley, Bernd Winter, John J. Rehr, Lars G. M. Pettersson and Anders Nilsson

Chem. Rev., 2016, 116, 7551
DOI: 10.1021/acs.chemrev.5b00672

X-ray spectroscopic fingerprints of reactive oxygen sites at the MoO3(010) surface

M. Cavalleri, K. Hermann, S. Guimond, Y. Romanyshyn, H. Kuhlenbeck and H.-J. Freund

Catalysis Today, 2007, 124, 21
DOI: 10.1016/j.cattod.2007.01.049

Increased fraction of low-density structures in aqueous solutions of fluoride

Iradwikanari Waluyo, Congcong Huang, Dennis Nordlund, Thomas M. Weiss, Lars G. M. Pettersson and Anders Nilsson

The Journal of Chemical Physics, 2011, 134
DOI: 10.1063/1.3597606

Probing the Local Structure of Liquid Water by X-ray Absorption Spectroscopy†

Jared D. Smith, Christopher D. Cappa, Benjamin M. Messer, Walter S. Drisdell, Ronald C. Cohen and Richard J. Saykally

J. Phys. Chem. B, 2006, 110, 20038
DOI: 10.1021/jp063661c

Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects

A. Hermann, W. G. Schmidt and P. Schwerdtfeger

Phys. Rev. Lett., 2008, 100
DOI: 10.1103/PhysRevLett.100.207403

Comparative Theoretical and Experimental Study of the Radiation-Induced Decomposition of Glycine

R. G. Wilks, J. B. MacNaughton, H.-B. Kraatz, T. Regier, R. I. R. Blyth and A. Moewes

J. Phys. Chem. A, 2009, 113, 5360
DOI: 10.1021/jp900794v

Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules

Guido Fratesi, Valeria Lanzilotto, Luca Floreano and Gian Paolo Brivio

J. Phys. Chem. C, 2013, 117, 6632
DOI: 10.1021/jp312569q

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice

M. Leetmaa, M.P. Ljungberg, A. Lyubartsev, A. Nilsson and L.G.M. Pettersson

Journal of Electron Spectroscopy and Related Phenomena, 2010, 177, 135
DOI: 10.1016/j.elspec.2010.02.004

Photoemission and X-ray Absorption Study of the Interface between 3,4-Ethylenedioxythiophene-Related Derivatives and Gold

Luca Pasquali, Fabio Terzi, Bryan P. Doyle and Renato Seeber

J. Phys. Chem. C, 2012, 116, 15010
DOI: 10.1021/jp304758b

Surface Modification of ZnO(0001)–Zn with Phosphonate-Based Self-Assembled Monolayers: Binding Modes, Orientation, and Work Function

Melanie Timpel, Marco V. Nardi, Stefan Krause, Giovanni Ligorio, Christos Christodoulou, Luca Pasquali, Angelo Giglia, Johannes Frisch, Berthold Wegner, Paolo Moras and Norbert Koch

Chem. Mater., 2014, 26, 5042
DOI: 10.1021/cm502171m

X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model

Michael Odelius, Matteo Cavalleri, Anders Nilsson and Lars G. M. Pettersson

Phys. Rev. B, 2006, 73
DOI: 10.1103/PhysRevB.73.024205

Molecular and electronic structure in NaCl electrolytes of varying concentration: Identification of spectral fingerprints

Emad F. Aziz, A. Zimina, M. Freiwald, S. Eisebitt and W. Eberhardt

The Journal of Chemical Physics, 2006, 124
DOI: 10.1063/1.2176616

Perspective on the structure of liquid water

A. Nilsson and L.G.M. Pettersson

Chemical Physics, 2011, 389, 1
DOI: 10.1016/j.chemphys.2011.07.021

The structure of ambient water

Gary N.I. Clark, Christopher D. Cappa, Jared D. Smith, Richard J. Saykally and Teresa Head-Gordon

Molecular Physics, 2010, 108, 1415
DOI: 10.1080/00268971003762134

Temperature Dependence of the Near-Edge Spectrum of Water

Tuomas Pylkkänen, Arto Sakko, Mikko Hakala, Keijo Hämäläinen, Giulio Monaco and Simo Huotari

J. Phys. Chem. B, 2011, 115, 14544
DOI: 10.1021/jp2015462

Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water

Mirko Förster, Nnanna Ukoji, Christoph J. Sahle, Johannes Niskanen, Robin Sakrowski, Göran Surmeier, Christopher Weis, Tetsuo Irifune, Sho Imoto, Hasan Yavas, Simo Huotari, Dominik Marx, Christian Sternemann and John S. Tse

Proc. Natl. Acad. Sci. U.S.A., 2024, 121
DOI: 10.1073/pnas.2403662121

First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces

Christopher J. Mundy and I-Feng W. Kuo

Chem. Rev., 2006, 106, 1282
DOI: 10.1021/cr040375t

Theoretical x-ray absorption investigation of high pressure ice and compressed graphite

Dawn M Shaw and John S Tse

J. Phys.: Condens. Matter, 2007, 19, 425211
DOI: 10.1088/0953-8984/19/42/425211

First-Principles Study on Core-Level Spectroscopy of Arginine in Gas and Solid Phases

Hongbao Li, Weijie Hua, Zijing Lin and Yi Luo

J. Phys. Chem. B, 2012, 116, 12641
DOI: 10.1021/jp302309u

Controlling In-Plane Isotropic and Anisotropic Orientation of Organic Semiconductor Molecules on Ionic Fluoride Dielectrics

Tingming Jiang, Konstantin Koshmak, Angelo Giglia, Alexander Banshchikov, Nikolai S. Sokolov, Franco Dinelli, Raffaella Capelli and Luca Pasquali

J. Phys. Chem. C, 2017, 121, 4426
DOI: 10.1021/acs.jpcc.6b12926

Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)

Nicholas A. Besley and Adam Noble

J. Phys. Chem. C, 2007, 111, 3333
DOI: 10.1021/jp065160x

Development of a liquid flow cell to measure soft X-ray absorption in transmission mode: A test for liquid water

Masanari Nagasaka, Takaki Hatsui, Toshio Horigome, Yutaka Hamamura and Nobuhiro Kosugi

Journal of Electron Spectroscopy and Related Phenomena, 2010, 177, 130
DOI: 10.1016/j.elspec.2009.11.001

Structural and electronic properties of anisotropic ultrathin organic films from dichroic resonant soft x-ray reflectivity

Luca Pasquali, Subhrangsu Mukherjee, Fabio Terzi, Angelo Giglia, Nicola Mahne, Konstantin Koshmak, Vladimir Esaulov, Chiara Toccafondi, Maurizio Canepa and Stefano Nannarone

Phys. Rev. B, 2014, 89
DOI: 10.1103/PhysRevB.89.045401

Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?

Mikael Leetmaa, Mathias Ljungberg, Hirohito Ogasawara, Michael Odelius, Lars-Åke Näslund, Anders Nilsson and Lars G. M. Pettersson

The Journal of Chemical Physics, 2006, 125
DOI: 10.1063/1.2408419

New fluorescent material based on anthracene and triazole for blue organic light emitting diode: A combined experimental and theoretical study

Rania Zaier, Samar Gharbi, Khaled Hriz, Mustapha Majdoub and Sahbi Ayachi

Journal of Molecular Liquids, 2022, 345, 116984
DOI: 10.1016/j.molliq.2021.116984

Nature of the Aqueous Hydroxide Ion Probed by X-ray Absorption Spectroscopy

Christopher D. Cappa, Jared D. Smith, Benjamin M. Messer, Ronald C. Cohen and Richard J. Saykally

J. Phys. Chem. A, 2007, 111, 4776
DOI: 10.1021/jp070551c

The structure of water in the hydration shell of cations from x-ray Raman and small angle x-ray scattering measurements

Iradwikanari Waluyo, Congcong Huang, Dennis Nordlund, Uwe Bergmann, Thomas M. Weiss, Lars G. M. Pettersson and Anders Nilsson

The Journal of Chemical Physics, 2011, 134
DOI: 10.1063/1.3533958

Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering

Yoshihisa Harada, Takashi Tokushima, Yuka Horikawa, Osamu Takahashi, Hideharu Niwa, Masaki Kobayashi, Masaharu Oshima, Yasunori Senba, Haruhiko Ohashi, Kjartan Thor Wikfeldt, Anders Nilsson, Lars G. M. Pettersson and Shik Shin

Phys. Rev. Lett., 2013, 111
DOI: 10.1103/PhysRevLett.111.193001

Sulfur X-ray Absorption and Emission Spectroscopy of Organic Sulfones

Linda I. Vogt, Julien J. H. Cotelesage, Natalia V. Dolgova, Curtis Boyes, Muhammad Qureshi, Dimosthenis Sokaras, Samin Sharifi, Simon J. George, Ingrid J. Pickering and Graham N. George

J. Phys. Chem. A, 2023, 127, 3692
DOI: 10.1021/acs.jpca.2c08647

Lattice Mismatch Drives Spatial Modulation of Corannulene Tilt on Ag(111)

Anu Baby, He Lin, Abhilash Ravikumar, Carla Bittencourt, Hermann A. Wegner, Luca Floreano, Andrea Goldoni and Guido Fratesi

J. Phys. Chem. C, 2018, 122, 10365
DOI: 10.1021/acs.jpcc.7b11581

Bond-Valence Constraints on Liquid Water Structure

Barry R. Bickmore, Kevin M. Rosso, I. David Brown and Sebastien Kerisit

J. Phys. Chem. A, 2009, 113, 1847
DOI: 10.1021/jp810364t

Diffraction and IR/Raman data do not prove tetrahedral water

Mikael Leetmaa, Kjartan Thor Wikfeldt, Mathias P. Ljungberg, Michael Odelius, Jan Swenson, Anders Nilsson and Lars G. M. Pettersson

The Journal of Chemical Physics, 2008, 129
DOI: 10.1063/1.2968550

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view

A. Nilsson, D. Nordlund, I. Waluyo, N. Huang, H. Ogasawara, S. Kaya, U. Bergmann, L.-Å. Näslund, H. Öström, Ph. Wernet, K.J. Andersson, T. Schiros and L.G.M. Pettersson

Journal of Electron Spectroscopy and Related Phenomena, 2010, 177, 99
DOI: 10.1016/j.elspec.2010.02.005

Inelastic x-ray scattering of dense solid oxygen: Evidence for intermolecular bonding

Yue Meng, Peter J. Eng, John S. Tse, Dawn M. Shaw, Michael Y. Hu, Jinfu Shu, Stephen A. Gramsch, Chi-chang Kao, Russell J. Hemley and Ho-kwang Mao

Proc. Natl. Acad. Sci. U.S.A., 2008, 105, 11640
DOI: 10.1073/pnas.0805601105

Spectroscopic Properties of Chalcopyrite Nanoparticles

Sascha Thinius and Thomas Bredow

J. Phys. Chem. C, 2019, 123, 3216
DOI: 10.1021/acs.jpcc.8b11875

Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water

Michael Odelius

J. Phys. Chem. A, 2009, 113, 8176
DOI: 10.1021/jp903096k

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

Patrick Norman and Andreas Dreuw

Chem. Rev., 2018, 118, 7208
DOI: 10.1021/acs.chemrev.8b00156

Oxygen K-edge X-ray Absorption Spectra

Federica Frati, Myrtille O. J. Y. Hunault and Frank M. F. de Groot

Chem. Rev., 2020, 120, 4056
DOI: 10.1021/acs.chemrev.9b00439

Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression

Jingyun Zhang, Zhi-Ren Xiao and Jer-Lai Kuo

The Journal of Chemical Physics, 2010, 132
DOI: 10.1063/1.3421650

A potential chemical mechanism for the formation of molecular structure in pure liquid water

XiaoFeng Shen

Journal of Molecular Structure, 2010, 983, 48
DOI: 10.1016/j.molstruc.2010.08.027

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States

Kevin Carter-Fenk, Leonardo A. Cunha, Juan E. Arias-Martinez and Martin Head-Gordon

J. Phys. Chem. Lett., 2022, 13, 9664
DOI: 10.1021/acs.jpclett.2c02564

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations

Marcella Iannuzzi

The Journal of Chemical Physics, 2008, 128
DOI: 10.1063/1.2928842

Solid and liquid spectroscopic analysis (SALSA)–a soft x-ray spectroscopy endstation with a novel flow-through liquid cell

M. Blum, L. Weinhardt, O. Fuchs, M. Bär, Y. Zhang, M. Weigand, S. Krause, S. Pookpanratana, T. Hofmann, W. Yang, J. D. Denlinger, E. Umbach and C. Heske

Review of Scientific Instruments, 2009, 80
DOI: 10.1063/1.3257926

TiAl Intermetallic: Electronic Structure and Chemical Shifts

A. A. Lekomtseva and L. V. Dobysheva

Opt. Spectrosc., 2022, 130, 480
DOI: 10.1134/S0030400X22090028

Intra- and intermolecular effects in the Compton profile of water

M. Hakala, K. Nygård, S. Manninen, L. G. M. Pettersson and K. Hämäläinen

Phys. Rev. B, 2006, 73
DOI: 10.1103/PhysRevB.73.035432