„Principles“

Suchergebnisse

10.000+ Treffer

• A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations
  Zhong, Mi ; Qin, Han ; Liu, Qi-Jun ; Jiang, Cheng-Lu ; Zhao, Feng ; Shang, Hai-Lin ; Liu, Fu-Sheng ; Tang, Bin
• First-principles-based calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 subsolidus phase diagrams
  Burton, B. P. ; Van de Walle, A.
• Ethical principles and recommendations for the medical management of differences of sex development (DSD)/intersex in children and adolescents
  Wiesemann, Claudia ; Ude-Koeller, Susanne ; Sinnecker, Gernot H. G. ; Thyen, Ute
• Principles and application of an in vivo swine assay for the determination of arsenic bioavailability in contaminated matrices
  Rees, Matthew ; Sansom, Lloyd ; Rofe, Allan ; Juhasz, Albert L. ; Smith, Euan ; Weber, John ; Naidu, Ravi ; Kuchel, Tim
• First-principles study of (MgH2SiO4)•n(Mg2SiO4) hydrous olivine structures. I. Crystal structure modelling of hydrous olivine Hy-2a (MgH2SiO4) • 3(Mg2SiO4)
  Churakov, S. V. ; Khisina, N. R. ; Urusov, V. S. ; Wirth, R.
• First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure
  Wu, Qiong ; Yang, Chunhong ; Pan, Yong ; Xiang, Fang ; Liu, Zhichao ; Zhu, Weihua ; Xiao, Heming
• Semiconductor behavior of halide perovskites AGeX3 (A = K, Rb and Cs; X = F, Cl and Br): first-principles calculations
  Houari, Mohammed ; Bouadjemi, Bouabdellah ; Haid, Slimane ; Matougui, Mohamed ; Lantri, Tayeb ; Aziz, Zoubir ; Bentata, Samir ; Bouhafs, Bachir
• On the role of lattice dynamics on low-temperature oxygen mobility in solid oxides: a neutron diffraction and first-principles investigation of $$ {\hbox{L}}{{\hbox{a}}_2}{\hbox{Cu}}{{\hbox{O}}_{{4 + \delta }}} $$
  Villesuzanne, Antoine ; Paulus, Werner ; Cousson, Alain ; Hosoya, Shoichi ; Dréau, Loïc Le ; Hernandez, Olivier ; Prestipino, Carmelo ; Ikbel Houchati, Mohamed ; Schefer, Juerg
• Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations
  Balan, Etienne ; Lazzeri, Michele ; Delattre, Simon ; Méheut, Merlin ; Refson, Keith ; Winkler, Björn
• First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube
  Bastos, Mirele ; Camps, Ihosvany
• Investigation of the Structural, Electronic and Mechanical Properties of Type-VIII Ba8Si46 Clathrate under High-Pressure through First-Principles
  Mahammedi, Nassim Ahmed ; Ferhat, Marhoun
• A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3
  Wang, Qiang ; Wang, Quanyu ; Zhang, Mingying ; Han, Bo ; Zhou, Chenggang ; Chen, Yanling ; Lv, Guobin
• Atomic Structures and Electronic Properties of Large-Sized Ge N Clusters (N = 45, 50, 55, 60, 65, 70) by First-Principles Global Search
  Wu, Di ; Shi, Ruili ; Du, Qiuying ; Wu, Xue ; Liang, Xiaoqing ; Huang, Xiaoming ; Sai, Linwei ; Zhao, Jijun
• Electroic and optical properties of germanene/MoS2 heterobilayers: first principles study
  Li, Hao ; Yu, Yue ; Xue, Xuyan ; Xie, Ju ; Si, Hongzong ; Lee, Jin Yong ; Fu, Aiping
• First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti2RhSn1-xSix, Ti2RhSn1-xGex, and Ti2RhGe1-xSix (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys
  Berri, Saadi
• Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles
  Ameer, Shaan ; Tomar, Monika ; Jha, Pradip Kumar ; Gupta, Vinay
• Pharmacological Cognitive Enhancement: Examining the Ethical Principles Guiding College Students’ Abstention
  Bavarian, Niloofar ; Sumstine, Stephanie ; Mendez, Jocelyne ; Yomogida, Kyle ; Figueroa, Wilma ; Lam, Cammie
• First-Principles Study of the Structures and Electronic Properties for NinGe (n = 19–29) Clusters
  Song, Wei ; Fu, Zhe ; Liu, Tian-hui ; Wang, Jin-long ; Wang, Bin ; Zhang, Wei ; Yuan, Yuan
• Structural, electronic, magnetic and thermodynamic properties of LaFeSi, GdFeSi and TbFeSi nano-layers using first-principles calculations
  Talakesh, Shahrzad ; Nourbakhsh, Zahra
• Exploring triazine and heptazine based self assembled molecular materials through first principles investigations
  Singhal, Ankush ; Kancharlapalli, Srinivasu ; Ghosh, Swapan K.