Results 221 to 230 of about 638,897 (327)

Final report summary of LDRD 02-LW-022''Quantum Vibrations in Molecules: A New Frontier in Computational Chemistry''

, 2004
Kurt R. Glaesemann
openalex   +2 more sources

Terahertz‐Driven Ultrafast Dynamics of Rare‐Earth Nickelates by Controlling Only the Charge Degree of Freedom

Advanced Functional Materials, EarlyView.
The THz drive of the Mott insulating state of a rare‐earth nickelate induces instantaneous insulator‐metal transition via quantum tunneling of valence electrons across the bandgap. This transition is pure electronic and highly non‐thermal, which may find its applications in ultrafast opto‐electronics with enhanced performance and minimal device size ...
Gulloo Lal Prajapati, Sergey Kovalev, Igor Ilyakov, Atiqa Arshad, Gaurav Dubey, Ketan S. Navale, Dhanvir Singh Rana, Jan‐Christoph Deinert   +7 more
wiley   +1 more source

Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin–Ligand Systems

, 2005
David Nutt, Polina Banushkina, Markus Meuwly   +2 more
openalex   +2 more sources

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry. [PDF]

J Chem Eng Data
Velho P, Barroca LR, Macedo EA.
europepmc   +1 more source

2P001 Analysis of Gating Mechanism of the E-coli Mechanosensitive Channel, MscL, by Computational Chemistry

, 2005
Yasuyuki Sawada, Masaki Murase, Masahiro Sokabe   +2 more
openalex   +2 more sources

In Search of the [PhB(μ-N^tBu)₂]₂As^• Radical: Experimental and Computational Investigations of the Redox Chemistry of Group 15 Bis-boraamidinates [PDF]

, 2008
J. Konu, Heikki M. Tuononen, T. Chivers, A.M. Corrente, Renè T. Boeré, Tracey L. Roemmele   +5 more
openalex   +1 more source

A Novel Approach to Implementing Artificial Thalamic Neurons with Ferroelectric Transistors

Advanced Functional Materials, EarlyView.
Artificial neurons created using CMOS technology often require a large number of transistors and capacitors. This study introduces an artificial thalamic neuron that employs only five CMOS compatible ferroelectric transistors. The manufactured thalamic neuron demonstrates leaky integrate‐and‐fire‐or‐burst (LIFB) functionalities, featuring self ...
Andreas Grenmyr, Jiayuan Zhang, Jingxuan Sun, Kenta Moto, Stefan Wiefels, Seong‐Ryong Koh, Detlev Grützmacher, Qing‐Tai Zhao   +7 more
wiley   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

Computational Chemistry Column: Computational Chemistry in Switzerland and the Future HLR-91 Supercomputer

CHIMIA, 1991
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources