A general approach for the calculation and characterization of x-ray absorption spectra (English)
- New search for: Neville, Simon P.
- New search for: Schuurman, Michael S.
- New search for: Neville, Simon P.
- New search for: Schuurman, Michael S.
In:
The Journal of Chemical Physics
;
149
, 15
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9
;
2018
- Article (Journal) / Electronic Resource
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Title:A general approach for the calculation and characterization of x-ray absorption spectra
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Additional title:S. P. Neville and M. S. Schuurman
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Contributors:Neville, Simon P. ( author ) / Schuurman, Michael S. ( author )
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Published in:The Journal of Chemical Physics ; 149, 15 ; 9
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2018-10-21
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Size:9 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 149, Issue 15
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Fundamental vibration frequency and rotational structure of the first excited vibrational level of the molecular helium ion ()Jansen, Paul / Semeria, Luca / Merkt, Frédéric et al. | 2018
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Hidden order in amorphous structures: Extraction of nearest neighbor networks of amorphous Nd–Fe alloys with Gabriel graph analysesTerasawa, Asako / Gohda, Yoshihiro et al. | 2018
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Frequency measurements and self-broadening of sub-Doppler transitions in the + band of C2H2Twagirayezu, Sylvestre / Hall, Gregory E. / Sears, Trevor J. et al. | 2018
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Perspective: Identification of collective variables and metastable states of protein dynamicsSittel, Florian / Stock, Gerhard et al. | 2018
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Stability of velocity-Verlet- and Liouville-operator-derived algorithms to integrate non-Hamiltonian systemsWatanabe, Hiroshi et al. | 2018
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Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functionsDeustua, J. Emiliano / Magoulas, Ilias / Shen, Jun / Piecuch, Piotr et al. | 2018
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High-order harmonic generation from 2D periodic potentials in circularly and bichromatic circularly polarized laser fieldsJia, Guang-Rui / Wang, Xin-Qiang / Du, Tao-Yuan / Huang, Xiao-Huan / Bian, Xue-Bin et al. | 2018
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Publisher’s Note: “Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods” [J. Chem. Phys. 149, 124305 (2018)]Nikitin, Andrei V. / Protasevich, Alexander E. / Rey, Michael / Tyuterev, Vladimir G. et al. | 2018
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Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,21A states of methylamineWang, Yuchen / Yarkony, David R. et al. | 2018
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Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energiesKesharwani, Manoj K. / Sylvetsky, Nitai / Köhn, Andreas / Tew, David P. / Martin, Jan M. L. et al. | 2018
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Gauge invariance and origin independence of electronic charge density and current density induced by optical fieldsLazzeretti, Paolo et al. | 2018
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Bayesian calibration of force-fields from experimental data: TIP4P waterDutta, Ritabrata / Brotzakis, Zacharias Faidon / Mira, Antonietta et al. | 2018
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Fundamental understanding of chemical processes in extreme ultraviolet resist materialsKostko, Oleg / Xu, Bo / Ahmed, Musahid / Slaughter, Daniel S. / Ogletree, D. Frank / Closser, Kristina D. / Prendergast, David G. / Naulleau, Patrick / Olynick, Deirdre L. / Ashby, Paul D. et al. | 2018
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Halogen bond in the water adduct of chloropentafluoroethane revealed by rotational spectroscopyChen, Junhua / Wang, Juan / Zheng, Yang / Feng, Gang / Gou, Qian / 陈军华 / 汪娟 / 郑阳 / 冯刚 / 勾茜 et al. | 2018
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Accurate potential energy surface of H2S+(X2A″) via extrapolation to the complete basis set limit and its use in dynamics study of reactionZhang, Lulu / Gao, Shoubao / Meng, Qingtian / Pan, Jie / Song, Yuzhi et al. | 2018
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Beyond Marcus theory and the Landauer-Büttiker approach in molecular junctions: A unified frameworkSowa, Jakub K. / Mol, Jan A. / Briggs, G. Andrew D. / Gauger, Erik M. et al. | 2018
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Large-scale ab initio simulations of MAS DNP enhancements using a Monte Carlo optimization strategyPerras, Frédéric A. / Pruski, Marek et al. | 2018
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Data-driven computation of molecular reaction coordinatesBittracher, Andreas / Banisch, Ralf / Schütte, Christof et al. | 2018
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Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitationLian, Chao / Hu, Shi-Qi / Guan, Meng-Xue / Meng, Sheng et al. | 2018
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Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. III. Simulations of the experimental SFG intensitiesBusson, B. / Dalstein, L. et al. | 2018
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Experimental densities of subcooled deuterium oxide at pressures up to 160 MPaRomeo, Raffaella / Lago, Simona / Giuliano Albo, P. Alberto et al. | 2018
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Configurational entropy of polydisperse supercooled liquidsOzawa, Misaki / Parisi, Giorgio / Berthier, Ludovic et al. | 2018
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A general approach for the calculation and characterization of x-ray absorption spectraNeville, Simon P. / Schuurman, Michael S. et al. | 2018
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Adaptive coupling of a deep neural network potential to a classical force fieldZhang, Linfeng / Wang, Han / E, Weinan et al. | 2018
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Photoluminescence, infrared, and Raman spectra of co-doped Si nanoparticles from first principlesSomogyi, Bálint / Bruyer, Emilie / Gali, Adam et al. | 2018
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Femtosecond laser induced Coulomb explosion imaging of aligned OCS oligomers inside helium nanodropletsPickering, James D. / Shepperson, Benjamin / Christiansen, Lars / Stapelfeldt, Henrik et al. | 2018
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Angle-resolved photoemission spectroscopy from first-principles quantum Monte CarloBarborini, Matteo / Sorella, Sandro / Rontani, Massimo / Corni, Stefano et al. | 2018
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Feed-forward comb-assisted coherence transfer to a widely tunable DFB diode laserGotti, Riccardo / Sala, Tommaso / Prevedelli, Marco / Kassi, Samir / Marangoni, Marco / Romanini, Daniele et al. | 2018
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Accurate calculations of weakly bound state energy and scattering length near magnetically tuned Feshbach resonance using the separable potential methodLi, Jing-Lun / Cong, Shu-Lin et al. | 2018
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Collisional dissipation of the laser-induced alignment of ethane gas: A requantized classical modelHartmann, J.-M. / Boulet, C. / Zhang, H. / Billard, F. / Faucher, O. / Lavorel, B. et al. | 2018