Next generation extended Lagrangian first principles molecular dynamics (Englisch)
- Neue Suche nach: Niklasson, Anders M. N.
- Neue Suche nach: Niklasson, Anders M. N.
In:
The Journal of Chemical Physics
;
147
, 5
;
15
;
2017
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Next generation extended Lagrangian first principles molecular dynamics
-
Weitere Titelangaben:Anders M. N. Niklasson
-
Beteiligte:Niklasson, Anders M. N. ( Autor:in )
-
Erschienen in:The Journal of Chemical Physics ; 147, 5 ; 15
-
Verlag:
- Neue Suche nach: AIP Publishing LLC
-
Erscheinungsdatum:07.08.2017
-
Format / Umfang:15 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 147, Ausgabe 5
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.
-
Multiscale time-dependent density functional theory: Demonstration for plasmonsJiang, Jiajian / Abi Mansour, Andrew / Ortoleva, Peter J. et al. | 2017
-
Adsorption and charge transfer interactions of bi-isonicotinic acid on Ag(111)Temperton, Robert H. / Gibson, Andrew J. / Handrup, Karsten / O’Shea, James N. et al. | 2017
-
Computational simulations of solvation force and squeezing out of dodecane chain molecules in an atomic force microscopeXu, Rong-Guang / Xiang, Yuan / Leng, Yongsheng et al. | 2017
-
RRKM and master equation kinetic analysis of parallel addition reactions of isomeric radical intermediates in hydrocarbon flamesWinter, Pierre M. / Rheaume, Michael / Cooksy, Andrew L. et al. | 2017
-
Dissociation dynamics of transient anion formed via electron attachment to sulfur dioxideGope, K. / Prabhudesai, V. S. / Mason, N. J. / Krishnakumar, E. et al. | 2017
-
Radial distribution function of semiflexible oligomers with stretching flexibilityZhang, Xi / Bao, Lei / Wu, Yuan-Yan / Zhu, Xiao-Long / Tan, Zhi-Jie et al. | 2017
-
The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodesWang, Minglang / Wang, Yongfeng / Sanvito, Stefano / Hou, Shimin et al. | 2017
-
High resolution study of the and rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysisRoucou, Anthony / Dhont, Guillaume / Cuisset, Arnaud / Martin-Drumel, Marie-Aline / Thorwirth, Sven / Fontanari, Daniele / Meerts, W. Leo et al. | 2017
-
Angle-resolved molecular beam scattering of NO at the gas-liquid interfaceZutz, Amelia / Nesbitt, David J. et al. | 2017
-
Lattice animals in diffusion limited binary colloidal systemShireen, Zakiya / Babu, Sujin B. et al. | 2017
-
Inelastic low-energy collisions of electrons with HeH+: Rovibrational excitation and dissociative recombinationČurík, Roman / Greene, Chris H. et al. | 2017
-
Optical determination of the electronic coupling and intercalation geometry of thiazole orange homodimer in DNACunningham, Paul D. / Bricker, William P. / Díaz, Sebastián A. / Medintz, Igor L. / Bathe, Mark / Melinger, Joseph S. et al. | 2017
-
Brownian dynamics of a protein-polymer chain complex in a solid-state nanoporeWells, Craig C. / Melnikov, Dmitriy V. / Gracheva, Maria E. et al. | 2017
-
Total cross section of furfural by electron impact: Experiment and theoryTraoré Dubuis, A. / Verkhovtsev, A. / Ellis-Gibbings, L. / Krupa, K. / Blanco, F. / Jones, D. B. / Brunger, M. J. / García, G. et al. | 2017
-
Statistical properties of the rovibrational bound levels for Ar2KrWu, Meng-Shan / Han, Hui-Li / Yao, Cui / He, Xiao-Rong / Zhang, Jun-Yi / Shi, Ting-Yun et al. | 2017
-
Excited state wavepacket dynamics in NO2 probed by strong-field ionizationForbes, Ruaridh / Boguslavskiy, Andrey E. / Wilkinson, Iain / Underwood, Jonathan G. / Stolow, Albert et al. | 2017
-
Adaptive coarse graining method for energy transfer and dissociation kinetics of polyatomic speciesSahai, A. / Lopez, B. / Johnston, C. O. / Panesi, M. et al. | 2017
-
Interfacial colloidal rod dynamics: Coefficients, simulations, and analysisYang, Yuguang / Bevan, Michael A. et al. | 2017
-
Temperature extrapolation of multicomponent grand canonical free energy landscapesMahynski, Nathan A. / Errington, Jeffrey R. / Shen, Vincent K. et al. | 2017
-
Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation techniqueSalles, N. / Richard, N. / Mousseau, N. / Hemeryck, A. et al. | 2017
-
Next generation extended Lagrangian first principles molecular dynamicsNiklasson, Anders M. N. et al. | 2017
-
A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layersVignola, Emanuele / Steinmann, Stephan N. / Vandegehuchte, Bart D. / Curulla, Daniel / Stamatakis, Michail / Sautet, Philippe et al. | 2017
-
Weak temperature dependence of ageing of structural properties in atomistic model glassformersJenkinson, Thomas / Crowther, Peter / Turci, Francesco / Royall, C. Patrick et al. | 2017
-
The Anderson impurity model out-of-equilibrium: Assessing the accuracy of simulation techniques with an exact current-occupation relationAgarwalla, Bijay Kumar / Segal, Dvira et al. | 2017
-
Intracavity Faraday modulation spectroscopy (INFAMOS): A tool for radical detectionGianella, Michele / Pinto, Tomas H. P. / Wu, Xia / Ritchie, Grant A. D. et al. | 2017
-
Block copolymer templated self-assembly of disk-shaped moleculesAragones, J. L. / Alexander-Katz, A. et al. | 2017
-
Quaternionic formulation of the two-component Kohn-Sham equations and efficient exploitation of point group symmetryArmbruster, Markus K. et al. | 2017