Loading…
First-principles electronic structure calculations for the whole spinel oxide solid solution range MnCoO (0 ≤ ≤ 3) and their comparison with experimental data
Arras, Rémi, Ly Le, Thi, Guillemet-Fritsch, Sophie, Dufour, Pascal, Tenailleau, Christophe
Published in Physical chemistry chemical physics : PCCP (21.09.2016)
Published in Physical chemistry chemical physics : PCCP (21.09.2016)
Get full text
Journal Article
Loading…
First Principles Calculations of the Tautomers and pKa Values of 8-Oxoguanine: Implications for Mutagenicity and Repair
JANG, Yun Hee, GODDARD, William A., NOYES, Katherine T., SOWERS, Lawrence C., HWANG, Sungu, CHUNG, Doo Soo
Published in Chemical research in toxicology (19.08.2002)
Published in Chemical research in toxicology (19.08.2002)
Get full text
Journal Article
Loading…
Electronic Properties of Defective MoS\(_{2}\) Monolayers Subject to Mechanical Deformations: A First-Principles Approach
Bahmani, Mohammad, Faghihnasiri, Mahdi, Lorke, Michael, Agnieszka-Beata Kuc, Frauenheim, Thomas
Published in arXiv.org (12.12.2019)
Published in arXiv.org (12.12.2019)
Get full text
Paper
Journal Article
Loading…
Magnetic, Dielectric, Electrical, Optical and Thermal Properties of Crystalline Materials
Year of Publication 2024
Get full text
eBook
Loading…
Selection of Fluxing Agent for Coal Ash and Investigation of Fusion Mechanism: A First-Principles Study
Li, Jie, Du, Mei-Fang, Zhang, Zhong-Xiao, Guan, Rong-Qing, Chen, Yu-Shuang, Liu, Ting-Yu
Published in Energy & fuels (19.02.2009)
Published in Energy & fuels (19.02.2009)
Get full text
Journal Article
Loading…
Loading…
Loading…
Cyclopentene ring effects in cyanine dyes: a handle to fine-tune photophysical properties
Neme, Natália, Jansen, Thomas L. C, Havenith, Remco W. A
Published in Physical chemistry chemical physics : PCCP (14.02.2024)
Published in Physical chemistry chemical physics : PCCP (14.02.2024)
Get full text
Journal Article
Loading…
Loading…
Loading…
Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs
Cocchi, Caterina, Breuer, Tobias, Witte, Gregor, Draxl, Claudia
Published in Physical chemistry chemical physics : PCCP (05.12.2018)
Published in Physical chemistry chemical physics : PCCP (05.12.2018)
Get full text
Journal Article
Loading…
High throughput first-principles calculations of bixbyite oxides for TCO applicationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp02788d
Sarmadian, Nasrin, Saniz, Rolando, Partoens, Bart, Lamoen, Dirk, Volety, Kalpana, Huyberechts, Guido, Paul, Johan
Year of Publication 30.07.2014
Year of Publication 30.07.2014
Get full text
Journal Article
Loading…
Superior Catalytic Performance of Atomically Dispersed Palladium on Graphene in CO Oxidation
Liu, Xin, Xu, Meng, Wan, Lingyun, Zhu, Hongdan, Yao, Kexin, Linguerri, Roberto, Chambaud, Gilberte, Han, Yu, Meng, Changgong
Published in ACS catalysis (06.03.2020)
Published in ACS catalysis (06.03.2020)
Get full text
Journal Article
Loading…
Computational Quantum Physics and Chemistry of Nanomaterials
Year of Publication 2021
Get full text
eBook
Loading…
Blue Phosphorene Oxide: Strain-Tunable Quantum Phase Transitions and Novel 2D Emergent Fermions
Zhu, Liyan, Wang, Shan-Shan, Guan, Shan, Liu, Ying, Zhang, Tingting, Chen, Guibin, Yang, Shengyuan A
Published in Nano letters (12.10.2016)
Published in Nano letters (12.10.2016)
Get full text
Journal Article