GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment (Englisch)
- Neue Suche nach: Ziaei, Vafa
- Neue Suche nach: Bredow, Thomas
- Neue Suche nach: Ziaei, Vafa
- Neue Suche nach: Bredow, Thomas
In:
The Journal of Chemical Physics
;
145
, 17
;
7
;
2016
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment
-
Beteiligte:Ziaei, Vafa ( Autor:in ) / Bredow, Thomas ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 145, 17 ; 7
-
Verlag:
- Neue Suche nach: AIP Publishing LLC
-
Erscheinungsdatum:07.11.2016
-
Format / Umfang:7 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 145, Ausgabe 17
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
-
Effect of atomic size on undercoolability of binary solid solution alloy liquids with Zr, Ti, and Hf using electrostatic levitationJeon, S. / Kang, D.-H. / Lee, Y. H. / Lee, S. / Lee, G. W. et al. | 2016
-
Energy anisotropy as a function of the direction of spin magnetization for a doublet systemCherry, Peter J. / Malkin, Vladimir G. / Malkina, Olga L. / Asher, James R. et al. | 2016
-
Investigating the ground-state rotamers of n-propylperoxy radicalHoobler, Preston R. / Turney, Justin M. / Schaefer, Henry F. et al. | 2016
-
Vibrationally resolved lifetimes of the 21Σu+ state of Na2Anunciado, Roy B. / Ashman, Seth / Hüwel, Lutz et al. | 2016
-
Communication: Constant uncertainty molecular dynamics: A simple and efficient algorithm to incorporate quantum nature into a real-time molecular dynamics simulationHasegawa, Taisuke et al. | 2016
-
Real-space pseudopotential method for computing the vibrational Stark effectGarrett, Benjamin F. / Azuri, Ido / Kronik, Leeor / Chelikowsky, James R. et al. | 2016
-
Ultrafast photoelectron migration in dye-sensitized solar cells: Influence of the binding mode and many-body interactionsHermann, G. / Tremblay, J. C. et al. | 2016
-
On the polymer physics origins of protein folding thermodynamicsTaylor, Mark P. / Paul, Wolfgang / Binder, Kurt et al. | 2016
-
Thermodynamic properties of triangle-well fluids in two dimensions: MC and MD simulationsReyes, Yuri / Bárcenas, Mariana / Odriozola, Gerardo / Orea, Pedro et al. | 2016
-
Multiblob coarse-graining for mixtures of long polymers and soft colloidsLocatelli, Emanuele / Capone, Barbara / Likos, Christos N. et al. | 2016
-
Perspective: Machine learning potentials for atomistic simulationsBehler, Jörg et al. | 2016
-
On metastability and Markov state models for non-stationary molecular dynamicsKoltai, Péter / Ciccotti, Giovanni / Schütte, Christof et al. | 2016
-
Charting molecular free-energy landscapes with an atlas of collective variablesHashemian, Behrooz / Millán, Daniel / Arroyo, Marino et al. | 2016
-
Giant many-body effects in liquid ammonia absorption spectrumZiaei, Vafa / Bredow, Thomas et al. | 2016
-
Insight into the unit cell: Structure of picene thin films on Ag(100) revealed with complementary methodsHuempfner, Tobias / Hafermann, Martin / Udhardt, Christian / Otto, Felix / Forker, Roman / Fritz, Torsten et al. | 2016
-
Polymer translocation through nanopore into active bathPu, Mingfeng / Jiang, Huijun / Hou, Zhonghuai et al. | 2016
-
Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methodsMahynski, Nathan A. / Shen, Vincent K. et al. | 2016
-
Nonequilibrium all-atom molecular dynamics simulation of the bubble cavitation and application to dissociate amyloid fibrilsHoang Viet, Man / Derreumaux, Philippe / Nguyen, Phuong H. et al. | 2016
-
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theoryChangala, P. Bryan / Baraban, Joshua H. et al. | 2016
-
Intermolecular interactions of oligothienoacenes: Do S⋯S interactions positively contribute to crystal structures of sulfur-containing aromatic molecules?Tsuzuki, Seiji / Orita, Hideo / Sato, Naoki et al. | 2016
-
Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regressionAlborzpour, Jonathan P. / Tew, David P. / Habershon, Scott et al. | 2016
-
End-anchored polymers in good solvents from the single chain limit to high anchoring densitiesWhitmore, Mark D. / Grest, Gary S. / Douglas, Jack F. / Kent, Michael S. / Suo, Tongchuan et al. | 2016
-
Communication: No guidance needed: Ordered structures and transformations of thin methanol ice on hydrophobic surfacesHe, Xing / Wu, Chengyi / Yang, Ding-Shyue et al. | 2016
-
Infrared spectroscopy and theory of the formaldehyde cation and its hydroxymethylene isomerMauney, D. T. / Mosley, J. D. / Madison, L. R. / McCoy, A. B. / Duncan, M. A. et al. | 2016
-
Fabrication of electrocatalytic Ta nanoparticles by reactive sputtering and ion soft landingJohnson, Grant E. / Moser, Trevor / Engelhard, Mark / Browning, Nigel D. / Laskin, Julia et al. | 2016
-
Dynamics of heteromolecular filament formationDear, Alexander J. / Michaels, Thomas C. T. / Knowles, Tuomas P. J. et al. | 2016
-
Publisher’s Note: “Diffusion of helical particles in the screw-like nematic phase” [J. Chem. Phys. 145, 134903 (2016)]Cinacchi, Giorgio / Pintus, Alberto Maria / Tani, Alessandro et al. | 2016
-
Quantum state resolved molecular beam reflectivity measurements: CH4 dissociation on Pt(111)Chadwick, Helen / Gutiérrez-González, Ana / Beck, Rainer D. et al. | 2016
-
Full-time kinetics of self-assembly and disassembly in micellar solution via the generalized Smoluchowski equation with fusion and fission of surfactant aggregatesShchekin, Alexander K. / Babintsev, Ilya A. / Adzhemyan, Loran Ts. et al. | 2016
-
Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitalsHohenstein, Edward G. et al. | 2016
-
Vapor-deposited alcohol glasses reveal a wide range of kinetic stabilityTylinski, M. / Chua, Y. Z. / Beasley, M. S. / Schick, C. / Ediger, M. D. et al. | 2016
-
Dissipative particle dynamics for systems with high density of charges: Implementation of electrostatic interactionsGavrilov, A. A. / Chertovich, A. V. / Kramarenko, E. Yu. et al. | 2016
-
A first-principles study of the SnO2 monolayer with hexagonal structureXiao, Wen-Zhi / Xiao, Gang / Wang, Ling-Ling et al. | 2016
-
The influence of coronene super-hydrogenation on the coronene-graphite interactionSkov, Anders W. / Andersen, Mie / Thrower, John D. / Jørgensen, Bjarke / Hammer, Bjørk / Hornekær, Liv et al. | 2016
-
Ion aggregation in high salt solutions. VI. Spectral graph analysis of chaotropic ion aggregatesChoi, Jun-Ho / Cho, Minhaeng et al. | 2016
-
Direct coevolutionary couplings reflect biophysical residue interactions in proteinsCoucke, Alice / Uguzzoni, Guido / Oteri, Francesco / Cocco, Simona / Monasson, Remi / Weigt, Martin et al. | 2016
-
Absolute cross sections for electronic excitation of condensed tetrahydrofuran (THF) by 11-16 eV electronsLemelin, V. / Bass, A. D. / Cloutier, P. / Sanche, L. et al. | 2016
-
Five intermolecular vibrations of the CO2 dimer observed via infrared combination bandsNorooz Oliaee, J. / Dehghany, M. / Rezaei, Mojtaba / McKellar, A. R. W. / Moazzen-Ahmadi, N. et al. | 2016
-
GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessmentZiaei, Vafa / Bredow, Thomas et al. | 2016
-
Comparing generalized ensemble methods for sampling of systems with many degrees of freedomLincoff, James / Sasmal, Sukanya / Head-Gordon, Teresa et al. | 2016
-
A soft damping function for dispersion corrections with less overfittingUcak, Umit V. / Ji, Hyunjun / Singh, Yashpal / Jung, Yousung et al. | 2016
-
Catalytic conversion in nanoporous materials: Concentration oscillations and spatial correlations due to inhibited transport and intermolecular interactionsGarcía, Andrés / Evans, James W. et al. | 2016
-
Experimental testing of ab initio potential energy surfaces: Stereodynamics of NO(A2Σ+) + Ne inelastic scattering at multiple collision energiesLuxford, Thomas F. M. / Sharples, Thomas R. / McKendrick, Kenneth G. / Costen, Matthew L. et al. | 2016
-
Estimation of damped oscillation associated spectra from ultrafast transient absorption spectravan Stokkum, Ivo H. M. / Jumper, Chanelle C. / Snellenburg, Joris J. / Scholes, Gregory D. / van Grondelle, Rienk / Malý, Pavel et al. | 2016