Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Elia Schneider"'
Autor:
Olivier Gröninger, Samuel Hess, Dirk Mohn, Elia Schneider, Wendelin Stark, Sonja Märsmann, Petra Wolint, Maurizio Calcagni, Paolo Cinelli, Johanna Buschmann
Publikováno v:
International Journal of Molecular Sciences, Vol 21, Iss 7, p 2627 (2020)
The microenvironment of mesenchymal stem cells (MSCs) is responsible for the modulation in MSC commitment. Nanocomposites with an inorganic and an organic component have been investigated, and osteogenesis of MSCs has been attributed to inorganic pha
Externí odkaz:
https://doaj.org/article/af13c5919d754c4c9893d8709fe0f2d5
Publikováno v:
The journal of physical chemistry. B. 124(18)
Free energy surfaces of chemical and physical systems are often generated using a popular class of enhanced sampling methods that target a set of collective variables (CVs) chosen to distinguish the characteristic features of these surfaces. While so
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b43db9bc1982c72c9fd0c6559f61258
https://pubmed.ncbi.nlm.nih.gov/32275148
https://pubmed.ncbi.nlm.nih.gov/32275148
The investigation of the microscopic processes underlying structural phase transformations in solids is extremely challenging for both simulation and experiment. Atomistic simulations of solid-solid phase transitions require extensive sampling of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f3cecec62293c3ae4c58c5ef549cb85
http://arxiv.org/abs/1905.01536
http://arxiv.org/abs/1905.01536
Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics
Publikováno v:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 72:542-550
Prediction and exploration of possible polymorphism in organic crystal compounds are of great importance for industries ranging from organic electronics to pharmaceuticals to high-energy materials. Here we apply our crystal structure prediction proce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f09dd896eb938b6e25b9d8f32b59e8c
https://doi.org/10.1107/s2052520616007873
https://doi.org/10.1107/s2052520616007873
Publikováno v:
Physical Review Letters. 119
The generation of free energy landscapes corresponding to conformational equilibria in complex molecular systems remains a significant computational challenge. Adding to this challenge is the need to represent, store, and manipulate the often high-di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d8f31ac82c24c3597b334dadfb875f6
https://doi.org/10.1103/physrevlett.119.150601
https://doi.org/10.1103/physrevlett.119.150601
Autor:
Elia Schneider, Johannes Hoja, Alexandre Tkatchenko, Bart Kahr, Boaz Pokroy, Leslie Vogt, Qiang Zhu, Artem R. Oganov, Hongxing Song, Damien J. Carter, Andrew L. Rohl, Mark E. Tuckerman, Alexander G. Shtukenberg, Iryna Polishchuk
Publikováno v:
Chemical Science
'Chemical Science ', vol: 8, pages: 4926-4940 (2017)
'Chemical Science ', vol: 8, pages: 4926-4940 (2017)
Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beaed299d12061696882fd0c4b1680b6
https://hdl.handle.net/11858/00-001M-0000-002D-A21E-C11858/00-001M-0000-002D-521E-7
https://hdl.handle.net/11858/00-001M-0000-002D-A21E-C11858/00-001M-0000-002D-521E-7
Publikováno v:
Nuclear Physics B - Proceedings Supplements. 234:177-180
This year, LHC provided a very stringent bound on Br ( B s → μ + μ − ) , bringing it closer to the value predicted by the Standard Model (SM). B s → μ + μ − was believed to be the golden mode at LHCb to find SUSY because a large enhanceme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1e65b1a58c653ed85b3b09f7a537b8cb
https://doi.org/10.1016/j.nuclphysbps.2012.12.009
https://doi.org/10.1016/j.nuclphysbps.2012.12.009
Autor:
Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt
Publikováno v:
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0eb079431c87879fc6156350d86a5525
Autor:
Damir Becirevic, Elia Schneider
Publikováno v:
Nuclear Physics B. 854:321-339
We discuss the three independent asymmetries, A T ( 2 ) ( q 2 ) , A T ( im ) ( q 2 ) and A T ( re ) ( q 2 ) , that one can build from the amplitudes A ⊥ ( q 2 ) and A ∥ ( q 2 ) . These quantities are expected to be accessible from the new B-physi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aff3f6a717b77fb6cc634d4de4848b98
https://doi.org/10.1016/j.nuclphysb.2011.09.004
https://doi.org/10.1016/j.nuclphysb.2011.09.004
Publikováno v:
The Journal of Chemical Physics. 149:072316
A method for calculating the free energy difference between two structurally defined conformational states of a chemical system is developed. A path is defined using a previously reported collective variable that interpolates between two or more conf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f619d540d09d4e2b4ff8374628853693
https://doi.org/10.1063/1.5027479
https://doi.org/10.1063/1.5027479