Results 221 to 230 of about 1,211,974 (260)

First-Principles Dynamics of the Surface Fluorination of Diamond. [PDF]

Langmuir
Thake H, Jenkins SJ.
europepmc   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Raman and Infrared Signatures of Layered Boron Nitride Polytypes: A First-Principles Study. [PDF]

Nanomaterials (Basel)
Mishra P, Gonzalez Szwacki N.
europepmc   +1 more source

First-principles study of the electrochemical properties of NaFeCl₄ for cathode applications in sodium-ion batteries. [PDF]

RSC Adv
Hwang SG, Ri TI, Choe RG, Rim CH, Yu CJ.
europepmc   +1 more source

Hydrogenation-enriched fundamental properties of armchair silicene nanoribbons: a comprehensive first-principles study. [PDF]

RSC Adv
Hoat DM, Nhan DT, Duc VM, Truong LP, Mai TV, Dang MT, Nguyen DK.   +6 more
europepmc   +1 more source

Challenges and strategies for first-principles simulations of two-dimensional magnetic phenomena.

Nanoscale
Garrido Aldea J, Esteras DL, Roche S, Garcia JH.   +3 more
europepmc   +1 more source

First-Principles Study of Biaxial Strain Effects on Schottky Barrier Modulation in Graphene/ZnSe Heterostructures. [PDF]

Nanomaterials (Basel)
Pang G, Wen X, Zhang L, Huang Y.
europepmc   +1 more source

A first principles investigation into the mechanical properties and the strengthening mechanism of the graphene/aluminum interface structure. [PDF]

Sci Rep
Wang W, Cui C, Xia F, Xu W, Gang T, Chen L.   +5 more
europepmc   +1 more source