Zobrazeno 1 - 10
of 2 618
pro vyhledávání: '"A, Semino"'
Autor:
Alvares, Cecilia M. S., Semino, Rocio
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field was develop
Externí odkaz:
http://arxiv.org/abs/2410.14708
Autor:
Mendez, Emilio, Semino, Rocio
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that includes ZIF-4 an
Externí odkaz:
http://arxiv.org/abs/2407.13354
Autor:
Alvares, Cecilia M. S., Semino, Rocio
Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present Iterative Bo
Externí odkaz:
http://arxiv.org/abs/2312.05192
In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describe structure, lattice parameters, thermal expansion, elastic constants
Externí odkaz:
http://arxiv.org/abs/2302.04263
Publikováno v:
J. Chem. Phys. 157, 184502 (2022)
We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework ZIF-8. To do so, we developed and validated a force
Externí odkaz:
http://arxiv.org/abs/2206.14765
Autor:
Daniele Panzeri, Michela Perina, Emilia Biffi, Martina Semino, Eleonora Diella, Tindara Caprì
Publikováno v:
Children, Vol 11, Iss 9, p 1110 (2024)
Background/Objectives: Rett syndrome is a rare neurodevelopmental disorder that can severely affect motor functioning, particularly walking. Previous training programs proposed treadmills as tools to increase walking endurance of patients with Rett s
Externí odkaz:
https://doaj.org/article/ccd07bb8f3a54f04862bc956a4e21a49
Autor:
Helfrecht, Benjamin A., Pireddu, Giovanni, Semino, Rocio, Auerbach, Scott M., Ceriotti, Michele
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of distinct siliceous networks can be generated by computer-aided searches, no new hypothetical framework has yet been synthesized. The
Externí odkaz:
http://arxiv.org/abs/2110.13764
Autor:
Tindara Caprì, Lucia Dovigo, Martina Semino, Meir Lotan, Nasrin Mohammadhasani, Giuseppina Zamarra, Rosa Angela Fabio
Publikováno v:
Frontiers in Public Health, Vol 12 (2024)
IntroductionThe main aim of the present study was to examine whether the use of a low-tech tool, called click4all, inserted into cognitive and motor training can increase social interaction of patients with Rett Syndrome (RTT) with classmates in a sc
Externí odkaz:
https://doaj.org/article/6fc103b061174b159b7177dceeaa8059
Autor:
Ningbo Chen, Xiaoting Xia, Quratulain Hanif, Fengwei Zhang, Ruihua Dang, Bizhi Huang, Yang Lyu, Xiaoyu Luo, Hucai Zhang, Huixuan Yan, Shikang Wang, Fuwen Wang, Jialei Chen, Xiwen Guan, Yangkai Liu, Shuang Li, Liangliang Jin, Pengfei Wang, Luyang Sun, Jicai Zhang, Jianyong Liu, Kaixing Qu, Yanhong Cao, Junli Sun, Yuying Liao, Zhengzhong Xiao, Ming Cai, Lan Mu, Amam Zonaed Siddiki, Muhammad Asif, Shahid Mansoor, Masroor Ellahi Babar, Tanveer Hussain, Gamamada Liyanage Lalanie Pradeepa Silva, Neena Amatya Gorkhali, Endashaw Terefe, Gurja Belay, Abdulfatai Tijjani, Tsadkan Zegeye, Mebrate Genet Gebre, Yun Ma, Yu Wang, Yongzhen Huang, Xianyong Lan, Hong Chen, Nicola Rambaldi Migliore, Giulia Colombo, Ornella Semino, Alessandro Achilli, Mikkel-Holger S. Sinding, Johannes A. Lenstra, Haijian Cheng, Wenfa Lu, Olivier Hanotte, Jianlin Han, Yu Jiang, Chuzhao Lei
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-13 (2023)
Abstract Indicine cattle, also referred to as zebu (Bos taurus indicus), play a central role in pastoral communities across a wide range of agro-ecosystems, from extremely hot semiarid regions to hot humid tropical regions. However, their adaptive ge
Externí odkaz:
https://doaj.org/article/d2cf4cbcc9934a1993bb3594855bd1c8
Autor:
Alvares, Cecilia M. S., Semino, Rocio
Publikováno v:
Journal of Chemical Physics; 3/7/2024, Vol. 160 Issue 9, p1-11, 11p