The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations (Englisch)
- Neue Suche nach: Li, Zhendong
- Neue Suche nach: Li, Junhao
- Neue Suche nach: Dattani, Nikesh S.
- Neue Suche nach: Umrigar, C. J.
- Neue Suche nach: Chan, Garnet Kin-Lic
- Neue Suche nach: Li, Zhendong
- Neue Suche nach: Li, Junhao
- Neue Suche nach: Dattani, Nikesh S.
- Neue Suche nach: Umrigar, C. J.
- Neue Suche nach: Chan, Garnet Kin-Lic
In:
The Journal of Chemical Physics
;
150
, 2
;
4
;
2019
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
-
Weitere Titelangaben:Li et al.
-
Beteiligte:Li, Zhendong ( Autor:in ) / Li, Junhao ( Autor:in ) / Dattani, Nikesh S. ( Autor:in ) / Umrigar, C. J. ( Autor:in ) / Chan, Garnet Kin-Lic ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 150, 2 ; 4
-
Verlag:
- Neue Suche nach: AIP Publishing LLC
-
Erscheinungsdatum:14.01.2019
-
Format / Umfang:4 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 150, Ausgabe 2
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.
-
A transient bond model for dynamic constraints in meso-scale coarse-grained systemsUneyama, Takashi et al. | 2019
-
Development of ultrafast broadband electronic sum frequency generation for charge dynamics at surfaces and interfacesDeng, Gang-Hua / Qian, Yuqin / Rao, Yi et al. | 2019
-
Electron density topological and adsorbate orbital analyses of water and carbon monoxide co-adsorption on platinumDimakis, Nicholas / Salas, Isaiah / Gonzalez, Luis / Loupe, Neili / Smotkin, Eugene S. et al. | 2019
-
Context in synthetic biology: Memory effects of environments with mono-molecular reactionsFalk, Johannes / Bronstein, Leo / Hanst, Maleen / Drossel, Barbara / Koeppl, Heinz et al. | 2019
-
Machine learning model for non-equilibrium structures and energies of simple moleculesIype, E. / Urolagin, S. et al. | 2019
-
Revisiting the Stokes-Einstein relation without a hydrodynamic diameterCostigliola, Lorenzo / Heyes, David M. / Schrøder, Thomas B. / Dyre, Jeppe C. et al. | 2019
-
Effect of molecular size and hydrogen bonding on three surface-facilitated processes in molecular glasses: Surface diffusion, surface crystal growth, and formation of stable glasses by vapor depositionChen, Yinshan / Chen, Zhenxuan / Tylinski, Michael / Ediger, M. D. / Yu, Lian et al. | 2019
-
Glycerol confined in zeolitic imidazolate frameworks: The temperature-dependent cooperativity length scale of glassy freezingUhl, M. / Fischer, J. K. H. / Sippel, P. / Bunzen, H. / Lunkenheimer, P. / Volkmer, D. / Loidl, A. et al. | 2019
-
Multimode quantum dynamics with multiple Davydov D2 trial states: Application to a 24-dimensional conical intersection modelChen, Lipeng / Gelin, Maxim F. / Domcke, Wolfgang et al. | 2019
-
Automated detection of many-particle solvation states for accurate characterizations of diffusion kineticsRudzinski, Joseph F. / Radu, Marc / Bereau, Tristan et al. | 2019
-
Copper atomic contacts exposed to water moleculesDemir, Firuz / Dean, Kevin et al. | 2019
-
Optical properties of semiconducting zigzag carbon nanotubes with and without defectsMu, Jinglin / Ma, Yuchen / Liu, Huichun / Zhang, Tian / Zhuo, Shuping et al. | 2019
-
Adsorption of water, methanol, and their mixtures in slit graphite poresPršlja, Paulina / Lomba, Enrique / Gómez-Álvarez, Paula / Urbič, Tomaz / Noya, Eva G. et al. | 2019
-
Equations of motion for position-dependent coarse-grain mappings obtained with Mori-Zwanzig theoryLynn, Hudson / Thachuk, Mark et al. | 2019
-
Observation of the shallow state of NaHChu, Chia-Ching / Huang, Hsien-Yu / Lin, Hsiang-Chin / Hsiao, Yi-Hsiang / Whang, Thou-Jen / Tsai, Chin-Chun et al. | 2019
-
Reactive SINDy: Discovering governing reactions from concentration dataHoffmann, Moritz / Fröhner, Christoph / Noé, Frank et al. | 2019
-
Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compressionCawkwell, M. J. / Perriot, R. et al. | 2019
-
Rheological investigation of gels formed by competing interactions: A numerical studyRuiz-Franco, José / Gnan, Nicoletta / Zaccarelli, Emanuela et al. | 2019
-
Ballistic and diffusive vibrational energy transport in moleculesRubtsov, Igor V. / Burin, Alexander L. et al. | 2019
-
Trapped and non-trapped polymer translocations through a spherical poreSun, Li-Zhen / Wang, Chang-Hui / Luo, Meng-Bo / Li, Haibin et al. | 2019
-
Dynamics of a polymer under multi-gradient fieldsSingh, Sadhana / Kumar, Sanjay et al. | 2019
-
Predictive collective variable discovery with deep Bayesian modelsSchöberl, Markus / Zabaras, Nicholas / Koutsourelakis, Phaedon-Stelios et al. | 2019
-
Erratum: “Effect of the chemical environment of the DNA guanine quadruplex on the free energy of binding of Na and K ions” [J. Chem. Phys. 149, 225102 (2018)]Sharawy, Mahmoud / Consta, Styliani et al. | 2019
-
Chemical signatures of surface microheterogeneity on liquid mixturesEnami, Shinichi / Ishizuka, Shinnosuke / Colussi, Agustín J. et al. | 2019
-
Linear and sublinear scaling computation of the electronic g-tensor at the density functional theory levelGlasbrenner, Michael / Vogler, Sigurd / Ochsenfeld, Christian et al. | 2019
-
Phononic heat transport in molecular junctions: Quantum effects and vibrational mismatchMoghaddasi Fereidani, Roya / Segal, Dvira et al. | 2019
-
Enhancing the signal strength of surface sensitive 2D IR spectroscopyPetti, Megan K. / Ostrander, Joshua S. / Saraswat, Vivek / Birdsall, Erin R. / Rich, Kacie L. / Lomont, Justin P. / Arnold, Michael S. / Zanni, Martin T. et al. | 2019
-
Shockwave compression and dissociation of ammonia gasDattelbaum, Dana M. / Lang, John M. / Goodwin, Peter M. / Gibson, Lloyd L. / Gammel, William P. / Coe, Joshua D. / Ticknor, Christopher / Leiding, Jeffery A. et al. | 2019
-
Contour forward flux sampling: Sampling rare events along multiple collective variablesDeFever, Ryan S. / Sarupria, Sapna et al. | 2019
-
A modified generalized Langevin oscillator model for activated gas-surface reactionsZhou, Xueyao / Jiang, Bin et al. | 2019
-
Non-monotonic effect of additive particle size on the glass transition in polymersM. Zirdehi, Elias / Varnik, Fathollah et al. | 2019
-
Total and partial electron impact ionization cross sections of fusion-relevant diatomic moleculesHuber, Stefan E. / Mauracher, Andreas / Süß, Daniel / Sukuba, Ivan / Urban, Jan / Borodin, Dmitry / Probst, Michael et al. | 2019
-
Magnetic field effect on ion pair dynamics upon bimolecular photoinduced electron transfer in solutionFeskov, Serguei V. / Rogozina, Marina V. / Ivanov, Anatoly I. / Aster, Alexander / Koch, Marius / Vauthey, Eric et al. | 2019
-
Two-body intermolecular potentials from second virial coefficient propertiesSadus, Richard J. et al. | 2019
-
Active escape dynamics: The effect of persistence on barrier crossingCaprini, Lorenzo / Marini Bettolo Marconi, Umberto / Puglisi, Andrea / Vulpiani, Angelo et al. | 2019
-
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulationsLi, Zhendong / Li, Junhao / Dattani, Nikesh S. / Umrigar, C. J. / Chan, Garnet Kin-Lic et al. | 2019
-
Breaking dynamic inversion symmetry in a racemic mixture using simple trains of laser pulsesThomas, Esben F. / Henriksen, Niels E. et al. | 2019
-
An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formationGerrits, Nick / Kroes, Geert-Jan et al. | 2019