Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure (English)
- New search for: Zarkevich, N. A.
- New search for: Johnson, D. D.
- New search for: Zarkevich, N. A.
- New search for: Johnson, D. D.
In:
The Journal of Chemical Physics
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143
, 6
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7
;
2015
- Article (Journal) / Electronic Resource
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Title:Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure
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Contributors:Zarkevich, N. A. ( author ) / Johnson, D. D. ( author )
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Published in:The Journal of Chemical Physics ; 143, 6 ; 7
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2015-08-14
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Size:7 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 143, Issue 6
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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Onsager’s reciprocal relations in electrolyte solutions. I. Sedimentation and electroacousticsGourdin-Bertin, S. / Chassagne, C. / Bernard, O. / Jardat, M. et al. | 2015
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Onsager’s reciprocal relations in electrolyte solutions. II. Effect of ionic interactions on electroacousticsGourdin-Bertin, S. / Chassagne, C. / Bernard, O. / Jardat, M. et al. | 2015
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Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressureZarkevich, N. A. / Johnson, D. D. et al. | 2015
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Homogeneous SPC/E water nucleation in large molecular dynamics simulationsAngélil, Raymond / Diemand, Jürg / Tanaka, Kyoko K. / Tanaka, Hidekazu et al. | 2015
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Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosiveYedukondalu, N. / Vaitheeswaran, G. et al. | 2015
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Chemical bonding in hydrogen and lithium under pressureNaumov, Ivan I. / Hemley, Russell J. / Hoffmann, Roald / Ashcroft, N. W. et al. | 2015
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Ultra-sensitive pressure dependence of bandgap of rutile-GeO2 revealed by many body perturbation theorySamanta, Atanu / Jain, Manish / Singh, Abhishek K. et al. | 2015
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Like-charged protein-polyelectrolyte complexation driven by charge patchesYigit, Cemil / Heyda, Jan / Ballauff, Matthias / Dzubiella, Joachim et al. | 2015
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Photoelectron spectrum of PrO−Kafader, Jared O. / Ray, Manisha / Jarrold, Caroline Chick et al. | 2015
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The geometrical change and intramolecular energy transfer upon S1←S0 excitation in cyclopentanoneWang, Yanmei / Liu, Zhiming / Xu, Yanqi / Zhang, Bing et al. | 2015
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Structure-topology-property correlations of sodium phosphosilicate glassesHermansen, Christian / Guo, Xiaoju / Youngman, Randall E. / Mauro, John C. / Smedskjaer, Morten M. / Yue, Yuanzheng et al. | 2015
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Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculationsEpifanovsky, Evgeny / Klein, Kerstin / Stopkowicz, Stella / Gauss, Jürgen / Krylov, Anna I. et al. | 2015
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Spatiotemporal chaos from bursting dynamicsBerenstein, Igal / De Decker, Yannick et al. | 2015
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A semiclassical treatment of the ℓ–j correlation in atom-diatom collisionsAldegunde, J. / González–Sánchez, L. / Jambrina, P. G. / Sáez-Rábanos, V. / Aoiz, F. J. et al. | 2015
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-buteneSzmytkowski, Czesław / Stefanowska, Sylwia / Zawadzki, Mateusz / Ptasińska-Denga, Elżbieta / Możejko, Paweł et al. | 2015
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Second order classical perturbation theory for the sticking probability of heavy atoms scattered on surfacesSahoo, Tapas / Pollak, Eli et al. | 2015
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Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactionsYigit, Cemil / Heyda, Jan / Dzubiella, Joachim et al. | 2015
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An itinerant oscillator model with cage inertia for mesorheological granular experimentsLasanta, Antonio / Puglisi, Andrea et al. | 2015
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Communication: Antibody stability and behavior on surfacesBush, Derek B. / Knotts, Thomas A. et al. | 2015
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A first-principles study on the B5O5+/0 and B5O5− clusters: The boron oxide analogs of C6H5+/0 and CH3ClTian, Wen-Juan / You, Xue-Rui / Li, Da-Zhi / Ou, Ting / Chen, Qiang / Zhai, Hua-Jin / Li, Si-Dian et al. | 2015
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Size, shape, and diffusivity of a single Debye-Hückel polyelectrolyte chain in solutionSoysa, W. Chamath / Dünweg, B. / Prakash, J. Ravi et al. | 2015
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Phase transitions and separations in a distorted liquid crystalline mixtureKasch, Nicholas / Dierking, Ingo et al. | 2015
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A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregatesSong, Kai / Bai, Shuming / Shi, Qiang et al. | 2015
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Interactions between water and 1-butyl-1-methylpyrrolidinium ionic liquidsFadeeva, Tatiana A. / Husson, Pascale / DeVine, Jessalyn A. / Costa Gomes, Margarida F. / Greenbaum, Steven G. / Castner, Edward W. et al. | 2015
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Effects of polymer stiffness on surface tension and pressure in confinementMilchev, Andrey et al. | 2015
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Anomalous behavior of trapping in extended dendrimers with a perfect trapZhang, Zhongzhi / Li, Huan / Yi, Yuhao et al. | 2015
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Photodetachment, electron cooling, and recombination, in a series of neat aliphatic room temperature ionic liquidsMolins i Domenech, Francesc / Healy, Andrew T. / Blank, David A. et al. | 2015
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Quantum heat transport of a two-qubit system: Interplay between system-bath coherence and qubit-qubit coherenceKato, Akihito / Tanimura, Yoshitaka et al. | 2015
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Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductorsSkelton, Jonathan M. / Tiana, Davide / Parker, Stephen C. / Togo, Atsushi / Tanaka, Isao / Walsh, Aron et al. | 2015
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Aspects of the Eckart frame ro-vibrational kinetic energy operatorSzalay, Viktor et al. | 2015
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Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methodsCheng, Lan et al. | 2015
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Mixing effects in the crystallization of supercooled quantum binary liquidsKühnel, M. / Fernández, J. M. / Tramonto, F. / Tejeda, G. / Moreno, E. / Kalinin, A. / Nava, M. / Galli, D. E. / Montero, S. / Grisenti, R. E. et al. | 2015
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Communication: Quantitative multi-site frequency maps for amide I vibrational spectroscopyReppert, Mike / Tokmakoff, Andrei et al. | 2015
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From molecular systems to continuum solids: A multiscale structure and dynamicsTong, Qi / Li, Shaofan et al. | 2015
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Strong field coherent control of molecular torsions—Analytical modelsAshwell, Benjamin A. / Ramakrishna, S. / Seideman, Tamar et al. | 2015
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Counterion-only electrical double layers: An application of density functional theoryLiu, Longcheng et al. | 2015
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From nuclei to micro-structure in colloidal crystallization: Investigating intermediate length scales by small angle laser light scatteringBeyer, Richard / Franke, Markus / Schöpe, Hans Joachim / Bartsch, Eckhard / Palberg, Thomas et al. | 2015
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Derivative discontinuity with localized Hartree-Fock potentialNazarov, V. U. / Vignale, G. et al. | 2015
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Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexesMonahan, Daniele M. / Whaley-Mayda, Lukas / Ishizaki, Akihito / Fleming, Graham R. et al. | 2015
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Comment on “Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study” [J. Chem. Phys. 142, 054905 (2015)]Clark, A. J. / McCarty, J. / Guenza, M. G. et al. | 2015
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Pressure-induced structural changes in NH4BrHuang, Yanping / Huang, Xiaoli / Li, Wenbo / Wang, Lu / Wu, Gang / Zhao, Zhonglong / Duan, Defang / Bao, Kuo / Zhou, Qiang / Liu, Bingbing et al. | 2015
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Note: Coherent resonances observed in the dissociative electron attachment to carbon monoxideWang, Xu-Dong / Xuan, Chuan-Jin / Luo, Yi / Tian, Shan Xi et al. | 2015
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Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structureHoy, Erik P. / Mazziotti, David A. et al. | 2015
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Thermodynamic precursors, liquid-liquid transitions, dynamic and topological anomalies in densified liquid germaniaPacaud, F. / Micoulaut, M. et al. | 2015
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Monte Carlo simulations of a model two-dimensional, two-patch colloidal particlesRżysko, W. / Sokołowski, S. / Staszewski, T. et al. | 2015
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The role of fluctuations in bistability and oscillations during the H2 + O2 reaction on nanosized rhodium crystalsGrosfils, P. / Gaspard, P. / Visart de Bocarmé, T. et al. | 2015
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On the mechanism of Zn4O-acetate precursors ripening to ZnO: How dimerization is promoted by hydroxide incorporationMilek, Theodor / Kirschbaum, Rolf W. / v. Gernler, Marc S. / Lübbert, Christian / Segets, Doris / Drewello, Thomas / Peukert, Wolfgang / Zahn, Dirk et al. | 2015
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A novel Gaussian-Sinc mixed basis set for electronic structure calculationsJerke, Jonathan L. / Lee, Young / Tymczak, C. J. et al. | 2015
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Subspace formulation of time-dependent density functional theory for large-scale calculationsZhang, Xu / Lu, Gang et al. | 2015
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Computational investigation on tunable optical band gap in armchair polyacenesDas, Mousumi et al. | 2015
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Information processing in parallel through directionally resolved molecular polarization components in coherent multidimensional spectroscopyYan, Tian-Min / Fresch, Barbara / Levine, R. D. / Remacle, F. et al. | 2015