scholarly journals CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

2021 ◽  
Vol 154 (21) ◽  
pp. 214108
Author(s):  
Jacob Tinnin ◽  
Huseyin Aksu ◽  
Zhengqing Tong ◽  
Pengzhi Zhang ◽  
Eitan Geva ◽  
...  
Keyword(s):  
Open Source Software ◽  
Software Package ◽  
Transfer Rate ◽  
Organic Photovoltaic ◽  
Photovoltaic Materials ◽  
Charge Transfer Rate ◽  
Organic Photovoltaic Materials ◽  
Open Source Software Package ◽  
Donor Acceptor ◽  
Interfacial Charge

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

2018 ◽  
Vol 20 (5) ◽  
pp. 3581-3591 ◽  
Author(s):  
Haydar Taylan Turan ◽  
Oğuzhan Kucur ◽  
Birce Kahraman ◽  
Seyhan Salman ◽  
Viktorya Aviyente
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Organic Photovoltaic ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Photovoltaic Materials ◽  
Td Dft ◽  
Organic Photovoltaic Materials ◽  
Donor Acceptor

80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Donor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level.

scholarly journals Integration of enabling methods for the automated flow preparation of piperazine-2-carboxamide

2014 ◽  
Vol 10 ◽  
pp. 641-652 ◽  
Author(s):  
Richard J Ingham ◽  
Claudio Battilocchio ◽  
Joel M Hawkins ◽  
Steven V Ley
Keyword(s):  
Open Source ◽  
Open Source Software ◽  
Software Package ◽  
Flow Chemistry ◽  
Raspberry Pi ◽  
Step Flow ◽  
Simultaneous Control ◽  
Open Source Software Package

Here we describe the use of a new open-source software package and a Raspberry Pi® computer for the simultaneous control of multiple flow chemistry devices and its application to a machine-assisted, multi-step flow preparation of pyrazine-2-carboxamide – a component of Rifater®, used in the treatment of tuberculosis – and its reduced derivative piperazine-2-carboxamide.

scholarly journals An open source software package for primality testing of numbers of the form p2^n+1, with no constraints on the relative sizes of p and 2^n

2018 ◽  
Author(s):  
Tejas R. Rao
Keyword(s):  
Open Source ◽  
Open Source Software ◽  
Software Package ◽  
Primality Testing ◽  
Fermat Number ◽  
Open Source Software Package ◽  
Sierpinski Numbers ◽  
Efficient Software

We develop an efficient software package to test for the primality of p2^n+1, p prime and p>2^n. This aids in the determination of large, non-Sierpinski numbers p, for prime p, and in cryptography. It furthermore uniquely allows for the computation of the smallest n such that p2^n+1 is prime when p is large. We compute primes of this form for the first one million primes p and find four primes of the form above 1000 digits. The software may also be used to test whether p2^n+1 divides a generalized fermat number base 3.

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