Results 181 to 190 of about 174,741 (346)

Simple Two-Body Cation−Water Interaction Potentials Derived from ab Initio Calculations. Comparison to Results Obtained with an Empirical Approach

, 1997
Xavier Périole, David Allouche, J. P. Daudey, Yves‐Henri Sanejouand   +3 more
openalex   +2 more sources

Structure and lattice dynamics of Jahn-Teller crystal BiMnO₃: ab initio calculation [PDF]

, 2017
D. V. Nazipov, А. Е. Никифоров, Liudmila E. Gonchar   +2 more
openalex   +1 more source

Ab Initio Calculations of Oxosulfatovanadates. [PDF]

Acta Chemica Scandinavica, 1996
Torben Frøberg, Helge Johansen, Joan Nielsen, Carsten Christophersen, Ryszard Gawinecki, Günter Häfelinger, Muhammed Nour Homsi, Frank K. H. Kuske, Monika Haugg, Nathalie Trabesinger-Rüf, Elmar G. Weinhold   +10 more
openaire   +1 more source

Amido‐Amine Co(II) Precursor‐Based Atomic/Molecular Layer Deposition Processes for Cobalt‐Organic Thin Films and Their Thermal Conversion to CoO Thin Films

Advanced Materials Technologies, EarlyView.
Three new atomic/molecular layer deposition processes are developed for Co‐organic thin films using a promising all‐nitrogen‐coordinated cobalt precursor. The study examines film growth, reaction mechanisms, chemical stability, and decomposition pathways of the resulting films through extensive characterization techniques and DFT calculations ...
Topias Jussila, Jorit Obenlüneschloß, Ji Liu, Olga Partanen, Sami Vasala, Detlef Rogalla, Pieter Glatzel, Michael Nolan, Anjana Devi, Maarit Karppinen   +9 more
wiley   +1 more source

Layer‐Dependent Antiferromagnetic Chern and Axion Insulating States in UOTe

Advanced Science, EarlyView.
Layer‐dependent topological phases are identified in the van der Waals antiferromagnet UOTe. Ab initio calculations reveal bilayer UOTe as a rare example of high‐temperature antiferromagnetic Chern insulator with quantized Hall conductivity and near‐zero net magnetization, while odd‐layer films exhibit axion‐insulator‐like behavior with quantized spin ...
Sougata Mardanya, Barun Ghosh, Mengke Liu, Christopher Broyles, Junyeong Ahn, Kai Sun, Jennifer E. Hoffman, Sheng Ran, Arun Bansil, Su‐Yang Xu, Sugata Chowdhury   +10 more
wiley   +1 more source

AMMCR: Ab-initio model for mobility and conductivity calculation by\n using Rode Algorithm [PDF]

, 2019
Anup Kumar Mandia, Bhaskaran Muralidharan, Jung‐Hae Choi, Seung‐Cheol Lee, Satadeep Bhattacharjee   +4 more
openalex   +1 more source

Electronic Structure Reorganization in MPS3 via d‐Shell‐Selective Alkali Metal Doping

Advanced Science, EarlyView.
Alkali metal doping of layered MPS3 antiferromagnets reveals d‐shell‐selective responses. While MnPS3 resists charge transfer due to its half‐filled 3d5 shell, FePS3 and NiPS3 behave similarly to CoPS3 by accommodating extra d‐electrons. Yet only CoPS3, with its least stable d‐shell, undergoes pronounced band restructuring and a semiconducting‐to ...
Jonah Elias Nitschke, Preeti Bhumla, Till Willershausen, Patrick Merisescu, David Maximilian Janas, Lasse Sternemann, Michael Gutnikov, Karl Schiller, Valentin Mischke, Michele Capra, Mira Sophie Arndt, Silvana Botti, Mirko Cinchetti   +12 more
wiley   +1 more source

ITGB1 Regulates Triple‐Negative Breast Cancer Development by Modulating the Tumor Microenvironment

Advanced Science, EarlyView.
ABSTRACT Tumorigenesis and metastasis are frequently attributed to the intricate interplay between cancer cells and the tumor microenvironment (TME). Comprehending the mechanisms and key regulators of cancer‐immune crosstalk in the TME is imperative for developing efficacious immunotherapy.
Nuozi Song, Siqi Chen, Lei Wang, Jessica Dang, Xu Cao, Stephanie Singh, Lu Yang, Jinhui Wang, Steven T. Rosen, Yingyu Wang, Chun‐Wei D. Chen, Cheng Zhang, Mingye Feng   +12 more
wiley   +1 more source

Pressure-Induced Formation of Quaternary Compound and In-N Distribution in InGaAsN Zincblende from Ab Initio Calculation. [PDF]

ChemistryOpen, 2019
Pluengphon P, Wanarattikan P, Bovornratanaraks T, Inceesungvorn B.   +3 more
europepmc   +1 more source

Biomimetic trinuclear copper mixed-valence systems: electronic and magnetic parameters fromab initiocalculations

, 2009
Carmen J. Calzado
openalex   +2 more sources