A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

CrystEngComm ◽  
2017 ◽  
Vol 19 (13) ◽  
pp. 1751-1761 ◽  
Author(s):  
Elad Segev ◽  
Uri Argaman ◽  
Ran E. Abutbul ◽  
Yuval Golan ◽  
Guy Makov
Keyword(s):  
Dft Study ◽  
System A ◽  
Prototype Structure

Mechanism of the Methylene Transfer Reaction. C−C Activation and Reductive Elimination in One System. A DFT Study

2004 ◽  
Vol 23 (10) ◽  
pp. 2336-2342 ◽  
Author(s):  
Revital Cohen ◽  
David Milstein ◽  
Jan M. L. Martin
Keyword(s):  
Transfer Reaction ◽  
Reductive Elimination ◽  
Dft Study ◽  
System A

Role of 1,2-Dimethoxyethane in the Transformation from Ethylene Polymerization to Trimerization Using Chromium Tris(2-ethylhexanoate)-Based Catalyst System: A DFT Study

2010 ◽  
Vol 29 (7) ◽  
pp. 1588-1602 ◽  
Author(s):  
Yuan Qi ◽  
Qi Dong ◽  
Lei Zhong ◽  
Zhen Liu ◽  
Pengyuan Qiu ◽  
...  
Keyword(s):  
Ethylene Polymerization ◽  
Catalyst System ◽  
Dft Study ◽  
System A

Hydrogen bonding in the pyrimidine/ formamide system: a concentration-dependent Raman and DFT study

2010 ◽  
Vol 41 (12) ◽  
pp. 1714-1719 ◽  
Author(s):  
Sunil K. Srivastava ◽  
Sebastian Schlücker ◽  
Wagner A. Alves
Keyword(s):  
Hydrogen Bonding ◽  
Dft Study ◽  
System A

Simplified expressions for modelling rigid rocking structures on two-spring foundations

2012 ◽  
Vol 45 (1) ◽  
pp. 31-39 ◽  
Author(s):  
Quincy T. Ma ◽  
John W. Butterworth
Keyword(s):  
Pushover Analysis ◽  
Restoring Force ◽  
Single Degree Of Freedom ◽  
System A ◽  
Prototype Structure ◽  
Time Histories ◽  
Nonlinear Force ◽  
A New Technique ◽  
Force Displacement ◽  
System Geometry

This paper presents a new technique for modelling the dynamic response of uplifting rigid structures subjected to base excitation. The proposed technique exploits the use of a two spring foundation, and subsequently an equivalent single-degree-of-freedom procedure is established to model the dynamics of the system. A set of simplified closed-form expressions have been developed to estimate the system’s restoring force-displacement characteristics. The simplified expressions only require details of the system geometry and are shown to predict the nonlinear force-displacement characteristics of a rocking structure as closely as those determined from a complicated pushover analysis. This paper presents two additional numerical examples to demonstrate the use of the proposed technique to simulate the displacement time-histories of a prototype structure under free-vibration-decay or when subjected to earthquake excitations.

Mechanism for alternating copolymerization of CO2 and propylene oxide in diethylzinc–water catalytic system: A DFT study

2013 ◽  
Vol 2 ◽  
pp. 39-48 ◽  
Author(s):  
Xing Pan ◽  
Zhen Liu ◽  
Ruihua Cheng ◽  
Yun Yang ◽  
Lei Zhong ◽  
...  
Keyword(s):  
Catalytic System ◽  
Propylene Oxide ◽  
Dft Study ◽  
System A ◽  
Alternating Copolymerization
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