Results 131 to 140 of about 631,655 (244)

A Practical Ab Initio Quantum Chemistry Course Using the. . .

, 1996
. Teaching quantum chemistry has become an important issue, and the demand for textbooks and practical exercises at different levels of skill and background has risen substantially.
Peter Flukiger, Technische Hochschule, Politecnico Federale Di Zurigo, Calcolo Scientifico, Ab Initio, Anouk Hilger, A Practical, George Vacek, Hans Peter Luthi   +8 more
core  

2D Abrupt Nano‐Junctions Blending sp–sp2 Bonds on Atomically Precise Heterostructures

Advanced Materials, EarlyView.
A lateral heterostructure between atomically precise sp–sp2$^2$ metalated graphdiyne and sp2$^2$ graphene nanoribbons is realized by on‐surface synthesis and investigated by STM and DFT. The impact of on‐surface synthesis byproducts on covalent junction formation yield is unveiled.
Alice Cartoceti, Simona Achilli, Masoumeh Alihosseini, Adriana E. Candia, Enrico Beltrami, Paolo D'Agosta, Alessio Orbelli Biroli, Francesco Sedona, Andrea Li Bassi, Jorge Lobo‐Checa, Carlo S. Casari   +10 more
wiley   +1 more source

Extreme Bond Ionicity in Mg─Te Chalcogenides for Ultrathin Low Voltage Selector‐Only Memory beyond the Leakage Scaling Limit

Advanced Materials, EarlyView.
Mg─Te chalcogenides address the leakage scaling trade‐off in ultrathin selector‐only memory. Structural partitioning in multiphase Mg─Te, combined with highly ionic Mg─Te bonding and Hf interfacial engineering, supports reliable 5 nm thickness operation at low write voltage with suppressed leakage current, narrow threshold voltage distributions, 10 ns ...
Yoori Seo, Dongmin Kim, Yu Bin Park, Jangseop Lee, Tae Hoon Lee, Hyunsang Hwang   +5 more
wiley   +1 more source

Electrolyte Engineering Challenges and Opportunities for Next‐Generation Aqueous Ammonium‐Ion Batteries

Advanced Materials, EarlyView.
Aqueous ammonium‐ion batteries (AAIBs) face a hydrogen‐bond paradox: the HB network enables fast NH4+ transport but triggers water decomposition. This review dissects this dilemma, evaluates multiple electrolyte engineering strategies, and outlines four future directions for next‐generation AAIB design ABSTRACT Aqueous ammonium‐ion batteries (AAIBs ...
Zi‐Hang Huang, Xiaoyu Liu, Shuai Mao, Lingfeng Zhu, Zhijun Wu, Hongge Pan, Tianyi Ma   +6 more
wiley   +1 more source

Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

Condensed Matter Physics, 2007
Ab initio Monte Carlo computations were carried out on H2O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H2O-H2O interaction can be analyzed from the viewpoint of atom-atom interaction ...
T.Amano, H.Sato, S.Sakaki
doaj   +1 more source

Clay minerals and their gallery guests: an ab initio investigation into their interactions. [PDF]

, 2011
Clay minerals are ubiquitous and readily accessible in the natural environment and consequently have become an essential ingredient in the development of Western Society.
GEATCHES, DAWN,LESLEY, Geatches, Dawn Lesley   +1 more
core  

Lattice Strain and Built‐In Field Synergistically Boost Urea Oxidation via Dynamic NiOOH Mediation at Multiphase Heterointerfaces

Advanced Materials, EarlyView.
A sulfur‐doped lignin‐derived carbon‐coated Ni‐NiO‐MoO2 nanorod array was synthesized, exhibiting enhanced UOR performance ‐ due to lattice‐strain and built‐in electric field effects by multiphase heterogeneous interface in Ni‐NiO‐MoO2@SC, excellent corrosion resistance, mass‐transport ability, and long‐term stability (500 mA cm−2 at 1.53 V for 500 h ...
Jiawei Li, Liancen Li, Guangfu Qian, Zishan Cai, Yiping Cao, Yihao Xu, Ruyu Zhang, Jinli Chen, Changzhou Chen, Panagiotis Tsiakaras   +9 more
wiley   +1 more source

Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit

Physical Review X
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that obstruct rigorous ...
Jinghong Zhang, Meng-Fu Chen, Adam Rettig, Tong Jiang, Paul J. Robinson, Hieu Q. Dinh, Anton Z. Ni, Joonho Lee   +7 more
doaj   +1 more source

Spatial‐Compatibility‐Assisted Molecular Intercalation in MXenes

Advanced Materials, EarlyView.
This work demonstrates a solvent–free NH4F–mediated route for simultaneous Al removal and molecular intercalation in MXenes. Intercalants are selected by comparing their crystallographic X, Y, and Z dimensions with the MXene interlayer spacing, establishing a spatial‐compatibility criterion that rationalizes guest–host matching and enables predictive ...
Minhao Sheng, Xiaoqing Bin, Xiangyang Liu, Yingji Zhao, Wenxiu Que, Yusuke Asakura, Yusuke Yamauchi   +6 more
wiley   +1 more source

Cooperative Goniopolar and Anomalous Nernst Transverse Thermoelectricity in Kagome Magnets

Advanced Materials, EarlyView.
A cooperative transverse thermoelectric mechanism is realized in kagome magnets, where axis‐dependent goniopolar effects and Berry curvature‐driven anomalous Nernst coexist within the same energy window. In MgMn6Sn6, this intrinsic synergy yields a record room‐temperature transverse thermopower of 15.6 µV K−1, establishing a general strategy for high ...
Honghui Wang, Xiaolong Feng, Haihua Hu, Xuemin Shi, Ralf Koban, Walter Schnelle, Wenzhi Peng, Dazhi Hou, Jianjun Ying, Bin He, Yu Pan, Xiaoyuan Zhou, Claudia Felser   +12 more
wiley   +1 more source