Search Results - "electronic structure"

Curvature-Influenced Electrocatalytic NRR Reactivity by Heme-like FeN 4 -Site on Carbon Materials.

Meng, Yajie^1,2 (AUTHOR), Huang, Ziyue^2,3 (AUTHOR), Chen, Xi³ (AUTHOR), Li, Yingqi^3,4 (AUTHOR), Yan, Xueyuan^4,5 (AUTHOR) yanxueyuan@wfu.edu.cn, Xu, Jiawei^1,3,5 (AUTHOR) jiawei.xu@chem.ox.ac.uk, Wei, Haiyan^2,3 (AUTHOR)

Electronic structure, reflectivity and X-ray luminescence of MAPbCl3 crystal in orthorhombic phase.

Kolomiets, Volodymyr¹ (AUTHOR), Kapustianyk, Volodymyr¹ (AUTHOR), Kovalenko, Mariya¹ (AUTHOR), Kraus, Hans² (AUTHOR), Chukova, Oksana³ (AUTHOR), Zhydachevskyy, Yaroslav^4,5 (AUTHOR), Zia, Wagas^6,7 (AUTHOR), Saliba, Michael^6,7 (AUTHOR), Mykhaylyk, Vitaliy⁸ (AUTHOR) vitaliy.mykhaylyk@diamond.ac.uk

Efficient Hydrogenolysis of Lignin into Aromatic Monomers over N-Doped Carbon Supported Co and Dual-Phase Mo x C Nanoparticles.

Chen, Lei¹ (AUTHOR), Cao, Chuanxin¹ (AUTHOR), Chang, Kai¹ (AUTHOR), Zhao, Yuying¹ (AUTHOR), Hua, Dongliang¹ (AUTHOR), Sun, Laizhi¹ (AUTHOR), Yang, Shuangxia¹ (AUTHOR), Dong, Zhiguo¹ (AUTHOR), Li, Tianjin¹ (AUTHOR) litj@qlu.edu.cn

Enhanced the Overall Water Splitting Performance of Quaternary NiFeCrCo LDH: Via Increasing Entropy.

Liu, Xin¹ (AUTHOR), Bai, Li^1,2 (AUTHOR), Guo, Xinrong^1,3 (AUTHOR), Li, Haoyu¹ (AUTHOR), Liu, Xiaoyan^1,2 (AUTHOR), Cao, Jian^1,2,3 (AUTHOR), Yang, Lili^1,2 (AUTHOR), Wei, Maobin^1,2 (AUTHOR), Chen, Yanli^1,2 (AUTHOR) qiangtao@jlu.edu.cn, Liu, Huilian^1,2 (AUTHOR), Tao, Qiang³ (AUTHOR)

Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study.

Yao, Changhong¹ (AUTHOR) phych@zju.edu.cn, Wang, Meijiao¹ (AUTHOR), Cao, Lianzhen¹ (AUTHOR)

Photoexcited dynamics of the valence states of norbornadiene.

Cooper, J. C.¹ (AUTHOR) joseph.cooper@chem.ox.ac.uk, Brown, C. Y. Z.¹ (AUTHOR), Kára, J.¹ (AUTHOR), Kirrander, A.¹ (AUTHOR) adam.kirrander@chem.ox.ac.uk

First-Principles Exploration of the Electronic Structure and Optical Properties of S-Doped Bi 4 O 5 Br 2.

Liu, Gaihui^1,2 (AUTHOR), Shi, Huihui^1,2 (AUTHOR), Dong, Nan^1,2 (AUTHOR), Cao, Xinrui² (AUTHOR), Gao, Xuan² (AUTHOR), Xue, Suqin¹ (AUTHOR), Zhang, Fuchun² (AUTHOR)

Adsorption and Dissociation of 2-Chlorophenols on the 2D ZnO Monolayer Decorated with Al Atoms: A DFT Study.

Zong, Zhengjun¹ (AUTHOR), Wang, Changqing^1,2 (AUTHOR) cqw@lit.edu.cn, Zhao, Miaomiao^1,3 (AUTHOR), Chen, Weiguang^1,2 (AUTHOR), Jia, Yu^2,3 (AUTHOR)

The Puzzle of the Regioselectivity and Molecular Mechanism of the (3+2) Cycloaddition Reaction Between E-2-(Trimethylsilyl)-1-Nitroethene and Arylonitrile N -Oxides: Molecular Electron Density Theory (MEDT) Quantumchemical Study.

Sadowski, Mikołaj¹ (AUTHOR), Dresler, Ewa² (AUTHOR), Jasiński, Radomir¹ (AUTHOR) radomir.jasinski@pk.edu.pl

RADE: A reduced approach to density-functional expansion.

Tu, Yaoquan¹ (AUTHOR) yaoquan@kth.se, Laaksonen, Aatto² (AUTHOR)

Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al.

Li, Qun^1,2 (AUTHOR) liq@ncst.edu.cn, Gao, Tengchao^1,2 (AUTHOR) 13785052806@163.com, Zhang, Kuo^1,2 (AUTHOR) z2540512276@outlook.com, Che, Xiangming^1,2 (AUTHOR) 15256510486@163.com, Ni, Guolong^1,2 (AUTHOR) 15032913913@163.com

Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine.

Żywicka, Bożena¹ (AUTHOR), Możejko, Paweł¹ (AUTHOR) paw@pg.edu.pl

Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale.

Lao, Ka Un¹ (AUTHOR) laoku@vcu.edu

Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure.

Lindsey, Michael¹ (AUTHOR) lindsey@math.berkeley.edu, Sharma, Sandeep² (AUTHOR) sanshar@gmail.com

Orbital entanglement and the double d-shell effect in binary transition metal molecules.

Lampert, Julianne S.¹ (AUTHOR), Krogmeier, Timothy J.^1,2 (AUTHOR), Schlimgen, Anthony W.^1,2 (AUTHOR) aws@umn.edu, Head-Marsden, Kade^1,2 (AUTHOR) khm@umn.edu

Electronic structure of zaykovite Rh3Se4, prediction, and analysis of physical properties of related materials: Pd3Se4, Ir3Se4, and Pt3Se4.

Taran, Leonid S.¹ (AUTHOR) leonidtaran97@gmail.com, Eremeev, Sergey V.² (AUTHOR), Streltsov, Sergey V.¹ (AUTHOR)

Miniband and Gap Evolution in Gauss Chains.

Citrin, D. S.^1,2 (AUTHOR) david.citrin@ece.gatech.edu

An orbital strategy for regulating the Jahn–Teller effect.

Shang, Tongtong^1,2 (AUTHOR), Gao, Ang^1,2 (AUTHOR), Xiao, Dongdong^2,3 (AUTHOR), Zhang, Qinghua² (AUTHOR), Rong, Xiaohui² (AUTHOR), Tang, Zhexin² (AUTHOR), Lin, Weiguang² (AUTHOR), Lin, Ting² (AUTHOR), Meng, Fanqi¹ (AUTHOR), Li, Xinyan² (AUTHOR), Wen, Yuren⁴ (AUTHOR), Wang, Xuefeng² (AUTHOR), Su, Dong² (AUTHOR), Chen, Zhen¹ (AUTHOR), Hu, Yong-Sheng² (AUTHOR), Li, Hong² (AUTHOR), Yu, Qian⁵ (AUTHOR), Zhang, Ze⁵ (AUTHOR), Wu, Lijun⁶ (AUTHOR) ljwu@bnl.gov, Gu, Lin^1,2 (AUTHOR) lingu@mail.tsinghua.edu.cn

MXENE 2D Ti3C2TX PRODUCTION AND SPIN-ORBIT EFFECT (SOI) OF Ti3C2(OH)2 IN THE ELECTRONIC STRUCTURE.

EKİCİ, Mesut Ramazan¹ mekici@sakarya.edu.tr, UZUNOK, Hüseyin Yasin² hyuzunok@sakarya.edu.tr, BULUT, Emrah^3,4 ebulut@sakarya.edu.tr, TÜTÜNCÜ, Hüseyin Murat² tutuncu@sakarya.edu.tr, ATASOY, Ahmet⁵ aatasoy@sakarya.edu.tr

GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics.

Myers, Christopher A.¹ (AUTHOR), Miyazaki, Ken² (AUTHOR), Trepl, Thomas³ (AUTHOR), Isborn, Christine M.¹ (AUTHOR) cisborn@ucmerced.edu, Ananth, Nandini⁴ (AUTHOR) ananth@cornell.edu