DNA Base Trimers: Empirical and Quantum Chemical Ab Initio Calculations versus Experiment in Vacuo

2007 ◽  
Vol 13 (7) ◽  
pp. 2067-2077 ◽  
Author(s):  
Martin Kabeláč ◽  
Edward C. Sherer ◽  
Christopher J. Cramer ◽  
Pavel Hobza
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Dna Base

scholarly journals Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

2019 ◽  
Author(s):  
Kridtin Chinsukserm ◽  
Wanutcha Lorpaiboon ◽  
Peerayar Teeraniramitr ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Geometric Optimization ◽  
Basis Set ◽  
Halogenated Compounds ◽  
Wolfram Mathematica

<p>This article presents theoretical data on geometric and energetic features of halogenated compounds of cyclopropane (∆) and ethene (C=C), imine (C=N), methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene (P=P). The data were obtained from <i>ab initio</i> geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.</p>

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

2016 ◽  
Vol 18 (4) ◽  
pp. 2548-2563 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Jan-Michael Mewes ◽  
Andreas Dreuw ◽  
Felix Plasser
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Phenylene Vinylene ◽  
High Level ◽  
Quantum Chemical Computations

Exciton analyses of high-level quantum-chemical computations for poly(paraphenylene vinylene) reveal the nature of the excitonic bands in PPV oligomers.

Ab initio calculations on simple heterocycles and DNA base-pair triplets

2003 ◽  
Vol 666-667 ◽  
pp. 123-129 ◽  
Author(s):  
G. Paragi ◽  
C. Van Alsenoy ◽  
B. Penke ◽  
Z. Timár
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Base Pair ◽  
Dna Base ◽  
Dna Base Pair

Cyclopropylcyclopropylidenemethyl Cation: A Unique Stabilized Vinyl Cation Characterized by NMR Spectroscopy and Quantum Chemical ab Initio Calculations

1994 ◽  
Vol 116 (14) ◽  
pp. 6384-6387 ◽  
Author(s):  
Hans-Ullrich Siehl ◽  
Thomas Mueller ◽  
Juergen Gauss ◽  
P. Buzek ◽  
Paul v. R. Schleyer
Keyword(s):  
Nmr Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vinyl Cation
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