Dateien nach "Report" hochladen

Report/refs.bib

@@ -24,10 +24,6 @@
 	url = {https://doi.org/10.1063/5.0004608},
 	eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0004608/16740678/224108_1_online.pdf},
 }
-@misc{ Nobody06,
-	author = "Nobody Jr",
-	title = "My Article",
-	year = "2006" } 
 
 @book{bender2006foundations,
 	title={Foundations of Combinatorics with Applications},
@@ -40,8 +36,7 @@
 	isbn={978-0486446035},
 	note={ISBN-10: 0-486-44603-4}
 }
-@book{
-	Graphtheory,
+@book{Graphtheory,
 	title = {Graphentheorie : eine anwendungsorientierte Einführung},
 	series = {Mathematik-Studienhilfen},
 	author = {Tittmann, Peter},
@@ -109,7 +104,7 @@
 	eprint = {https://pubs.acs.org/jceda8/article-pdf/68/6/456/416109/ed068p456.pdf},
 }
 @article{hypergraphpath,
-	author = {Spencer Krieger and John Kececioglu},
+	author = {Krieger, Spencer and Kececioglu, John},
 	title ={Shortest Hyperpaths in Directed Hypergraphs for Reaction Pathway Inference},
 	
 	journal = {Journal of Computational Biology},
@@ -153,6 +148,7 @@
 	adsnote = {Provided by the SAO/NASA Astrophysics Data System}
 }
 @inbook{ilp,
+	author = {Chen, Der-San and Batson, Robert G. and Dang, Yu},
 	publisher = {John Wiley and Sons, Ltd},
 	isbn = {9781118166000},
 	title = {Linear Programming—Fundamentals},
@@ -180,6 +176,14 @@
 	pages = {223–252},
 	numpages = {30}
 }
+@phdthesis{petri1962kommunikation,
+	author       = {Petri, Carl Adam},
+	title        = {Kommunikation mit Automaten},
+	school       = {Technische Universit{"a}t Darmstadt},
+	year         = {1962},
+	address      = {Darmstadt, Germany},
+	type         = {Dissertation}
+}
 @book{atkinsdft,
 	abstract = {This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.},
 	author = {Atkins, P. W. and Friedman, R. S.},
@@ -532,26 +536,20 @@
 	pages = {46},
 	keywords = {Schiff base, Spectral studies, Computational studies, Energy gap, Refractive index.},
 	url = {https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4934411},
-	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/app.23537},
-	abstract = {Optical materials organic in nature are leading materials exhibiting semiconducting properties is trend of present technology in optical and electronic applications. Active organic materials of Schiff bases  are of vital importance in terms of their molecular properties, band gap, refractive index and dielectric operated at room temperature than compared to inorganic materials at elevated temperatures during synthesis. The present article focuses on the development of thin films with the synthesis of Schiff base of  4-hydroxy benzaldehydes and substituted anilines using the green synthesis method. The formation of the Schiff base compounds was confirmed with spectroscopic methods with shifts in wavenumbers in infrared spectra, transition with optical band gap with ultraviolet spectra and chemical environment with chemical shifts using proton NMR. Powdered XRD provide information of structure, composition and crystalline proximity of the synthesized Schiff base compounds. Optical properties refractive index and dielectric constant were attributed with spectroscopic ellipsometer. Computational studies were performed using the Gaussian 16 package with the B3LYP method basis set 6-311++** for all molecular compounds to confirm the molecular structures, optimized geometry, and electronic and optical properties. The insights of these properties are best visualized in terms of quantum mechanical descriptors responsible due to changes in electron density. Studies of these Schiff base compounds with nitro groups proved to exhibit optical properties and as an excellent organic semiconducting material with an energy gap of 3.08 eV; refractive index of 2.074, and dielectric constant of 4.303. },
+	abstract = {Optical materials organic in nature are leading materials exhibiting semiconducting properties is trend of present technology in optical and electronic applications. Active organic materials of Schiff bases  are of vital importance in terms of their molecular properties, band gap, refractive index and dielectric operated at room temperature than compared to inorganic materials at elevated temperatures during synthesis. The present article focuses on the development of thin films with the synthesis of Schiff base of  4-hydroxy benzaldehydes and substituted anilines using the green synthesis method. The formation of the Schiff base compounds was confirmed with spectroscopic methods with shifts in wavenumbers in infrared spectra, transition with optical band gap with ultraviolet spectra and chemical environment with chemical shifts using proton NMR. Powdered XRD provide information of structure, composition and crystalline proximity of the synthesized Schiff base compounds. Optical properties refractive index and dielectric constant were attributed with spectroscopic ellipsometer. Computational studies were performed using the Gaussian 16 package with the B3LYP method basis set 6-311++ for all molecular compounds to confirm the molecular structures, optimized geometry, and electronic and optical properties. The insights of these properties are best visualized in terms of quantum mechanical descriptors responsible due to changes in electron density. Studies of these Schiff base compounds with nitro groups proved to exhibit optical properties and as an excellent organic semiconducting material with an energy gap of 3.08 eV; refractive index of 2.074, and dielectric constant of 4.303. },
 	year = {2024}
 }
 @article{mphydaldhnmr,
-	author = {Syfani, Nova and  Putra, Deddi Prima  and Arbani, Dayar},
-	title = {3,4-DIHYDROXYBENZOIC ACID AND 3,4-DIHYDROXYBENZALDEHYDE FROM THE FERN
-	Trichomanes chinense L.; ISOLATION, ANTIMICROBIAL AND ANTIOXIDANT PROPERTIES},
-	journal = {Indo. J. Chem.,},
+	author = {Nova Syafni and Deddi Putra and Dayar Arbain},
+	title = {3,4-DIHYDROXYBENZOIC ACID AND 3,4-DIHYDROXYBENZALDEHYDE FROM THE FERN  Trichomanes chinense  L.; ISOLATION, ANTIMICROBIAL AND ANTIOXIDANT PROPERTIES},
+	journal = {Indonesian Journal of Chemistry},
 	volume = {12},
 	number = {3},
-	pages = {273-278},
-	keywords = {Trichomanes chinense L.; 3,4-dihydroxybenzoic acid; 3,4-dihydroxybenzaldehyde; antioxidant;
-	antimicrobial},
-	url = {https://academia-edu-documents.ada3b51d29be5ae5c31d26340608fd48.r2.cloudflarestorage.com/76337429/62cb66d00830376d6243dfc70e9c9c13f07a-libre.pdf?response-content-disposition=inline%3B%20filename%3D3_4_DIHYDROXYBENZOIC_ACID_AND_3_4_DIHYDR.pdf&response-content-type=application%2Fpdf&X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=62bb68dcc7da7de029ac4fdac624cee9%2F20261018%2Fauto%2Fs3%2Faws4_request&X-Amz-Date=20261018T014804Z&X-Amz-Expires=3600&X-Amz-SignedHeaders=host&X-Amz-Signature=2d857d9fd2556313a486db1447aa14a97dca8a72ac8aa120ff8d3c255860bd06},
-	abstract = {3,4-dihydroxybenzoic acid (1) and 3,4-dihydroxybenzaldehyde (2) have been isolated from ethyl acetate
-	fraction of methanolic fractions of leaves, stems and roots of the fern Trichomanes chinense L. (Hymenophyllaceae).
-	These two compounds also showed significant antioxidant using DPPH and antimicrobial activities using the disc
-	diffusion assay.},
-	year = {2012}
+	year = {2012},
+	keywords = {Trichomanes chinense L.; 3,4-dihydroxybenzoic acid; 3,4-dihydroxybenzaldehyde; antioxidant; antimicrobial},
+	abstract = {3,4-dihydroxybenzoic acid (1) and 3,4-dihydroxybenzaldehyde (2) have been isolated from ethyl acetate fraction of methanolic fractions of leaves, stems and roots of the fern Trichomanes chinense L. (Hymenophyllaceae). These two compounds also showed significant antioxidant using DPPH and antimicrobial activities using the disc diffusion assay.},
+	issn = {2460-1578},	pages = {273--278},	doi = {10.22146/ijc.21342},
+	url = {https://journal.ugm.ac.id/ijc/article/view/21342}
 }
 @article{heavyateff1,
 	author = {Lodewyk, Michael W. and Siebert, Matthew R. and Tantillo, Dean J.},
@@ -630,7 +628,7 @@
 	doi = {https://doi.org/10.1002/anie.198603121},
 	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.198603121},
 	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.198603121},
-	abstract = {Abstract “Die Ringschließung ist offenbar diejenige Erscheinung, welche am meisten über die räumliche Anordnung der Atome Auskunft geben kann. Wenn eine Kette von 5 und 6 Gliedern sich leicht, eine von weniger oder mehr Gliedern sich schwierig oder auch gar nicht schließen läßt, so müssen dafür offenbar räumliche Gründe vorhanden sein.… Die vier Valenzen des Kohlenstoffatoms wirken in den Richtungen, welche den Mittelpunkt der Kugel mit den Tetraederecken verbinden, und welche miteinander einen Winkel von 109°28′ machen. Die Richtung der Anziehung kann eine Ablenkung erfahren, die jedoch eine mit der Größe der Letzteren wachsende Spannung zur Folge hat,”[ Ring formation is evidently the reaction that can provide the most important information on the spatial arrangement of atoms. Steric reasons should explain the observation that 5- or 6-membered chain undergoes ready closure, whereas a shorter or longer chain undergoes difficult or no closure.… The four valences of the carbon atom act in the directions that connect the center of a sphere with the corners of a tetrahedron and form angles of 109°28′ with one another. The direction of the attraction can deviate, but this in increasing strain as the sizes of the latter increase. ] This is the quintessence of the “ring-strain theory” formulated by Adolf von Baeyer over one hundred years ago. Although it is today only one facet of the many aspects of strain theory, it has repeatedly stimulated experimental and theoretical chemists. Among the most spectacular of the recent successes in synthetic chemistry are the syntheses of tetra-tert-butyltetrahedrane and [1.1.1]propellane. The reasons for the great stability of these two highly strained compounds are completely different. The experimental findings as well as the results of theoretical analysis by means of molecular mechanics and ab initio calculations have contributed decisively to our present state of knowledge of the structure, energy, and reactivity of organic compounds.},
+	abstract = {Abstract “Die Ringschließung ist offenbar diejenige Erscheinung, welche am meisten über die räumliche Anordnung der Atome Auskunft geben kann. Wenn eine Kette von 5 und 6 Gliedern sich leicht, eine von weniger oder mehr Gliedern sich schwierig oder auch gar nicht schließen läßt, so müssen dafür offenbar räumliche Gründe vorhanden sein.… Die vier Valenzen des Kohlenstoffatoms wirken in den Richtungen, welche den Mittelpunkt der Kugel mit den Tetraederecken verbinden, und welche miteinander einen Winkel von 109°28′ machen. Die Richtung der Anziehung kann eine Ablenkung erfahren, die jedoch eine mit der Größe der Letzteren wachsende Spannung zur Folge hat,”[ Ring formation is evidently the reaction that can provide the most important information on the spatial arrangement of atoms. Steric reasons should explain the observation that 5- or 6-membered chain undergoes ready closure, whereas a shorter or longer chain undergoes difficult or no closure.… The four valences of the carbon atom act in the directions that connect the center of a sphere with the corners of a tetrahedron and form angles of 109 Degree 28′ with one another. The direction of the attraction can deviate, but this in increasing strain as the sizes of the latter increase. ] This is the quintessence of the “ring-strain theory” formulated by Adolf von Baeyer over one hundred years ago. Although it is today only one facet of the many aspects of strain theory, it has repeatedly stimulated experimental and theoretical chemists. Among the most spectacular of the recent successes in synthetic chemistry are the syntheses of tetra-tert-butyltetrahedrane and [1.1.1]propellane. The reasons for the great stability of these two highly strained compounds are completely different. The experimental findings as well as the results of theoretical analysis by means of molecular mechanics and ab initio calculations have contributed decisively to our present state of knowledge of the structure, energy, and reactivity of organic compounds.},
 	year = {1986}
 }
 @article{ilpmot,
@@ -642,7 +640,7 @@
 	issn = {0098-1354},
 	doi = {https://doi.org/10.1016/j.compchemeng.2016.04.019},
 	url = {https://www.sciencedirect.com/science/article/pii/S0098135416301156},
-	author = {Mark J. Willis and Moritz von Stosch},
+	author = {Willis, Mark J.  and von Stosch, Moritz },
 	keywords = {Chemical reaction network, Structural optimization, Kinetic fitting, Mixed-integer-linear programming},
 	abstract = {The manual determination of chemical reaction networks (CRN) and reaction rate equations is cumbersome and becomes workload prohibitive for large systems. In this paper, a framework is developed that allows an almost entirely automated recovery of sets of reactions comprising a CRN using experimental data. A global CRN structure is used describing all feasible chemical reactions between chemical species, i.e. a superstructure. Network search within this superstructure using mixed integer linear programming (MILP) is designed to promote sparse connectivity and can integrate known structural properties using linear constraints. The identification procedure is successfully demonstrated using simulated noisy data for linear CRNs comprising two to seven species (modelling networks that can comprise up to forty two reactions) and for batch operation of the nonlinear Van de Vusse reaction. A further case study using real experimental data from a biodiesel reaction is also provided.}
 }
@@ -655,7 +653,7 @@
 	pages = {21590-21599},
 	year = {2025},
 	month = {12},
-	abstract = { Human interpretation of spectroscopic data remains key to confirming newly synthesised chemical structures. Whilst there have been advances in automated spectral interpretation, the false positive and false negative rates remain too high to replace human interpretation. One approach, Automated Structure Verification (ASV), scores observed nuclear magnetic resonance (NMR) spectra against predicted NMR spectra. We describe a method to extend this approach to infrared (IR) spectra and apply it alongside proton NMR spectra to distinguish between a challenging set of 99 similar isomer pairs. Based on relative scores, we classify each as correct, incorrect or unsolved. Our results show that IR can be used as an efficient automated method to distinguish similar isomers with an accuracy close to that of proton NMR. We further introduce a method to combine NMR and IR results and show that the combination significantly outperforms either technique alone. At a true positive rate of 90\%, unsolved pairs are reduced to 0–15\% using NMR and IR together compared to 27–49\% using individual techniques alone. At a true positive rate of 95\%, they are reduced to 15–30\% from 39–70\%. These results are a significant step towards efficient automated structure verification based on easily measured spectroscopy data. },
+	abstract = { Human interpretation of spectroscopic data remains key to confirming newly synthesised chemical structures. Whilst there have been advances in automated spectral interpretation, the false positive and false negative rates remain too high to replace human interpretation. One approach, Automated Structure Verification (ASV), scores observed nuclear magnetic resonance (NMR) spectra against predicted NMR spectra. We describe a method to extend this approach to infrared (IR) spectra and apply it alongside proton NMR spectra to distinguish between a challenging set of 99 similar isomer pairs. Based on relative scores, we classify each as correct, incorrect or unsolved. Our results show that IR can be used as an efficient automated method to distinguish similar isomers with an accuracy close to that of proton NMR. We further introduce a method to combine NMR and IR results and show that the combination significantly outperforms either technique alone. At a true positive rate of 90\%, unsolved pairs are reduced to 0–15\% using NMR and IR together compared to 27–49\% using individual techniques alone. At a true positive rate of 95 Percent, they are reduced to 15–30\% from 39–70\%. These results are a significant step towards efficient automated structure verification based on easily measured spectroscopy data. },
 	issn = {2041-6520},
 	doi = {10.1039/d5sc06866e},
 	url = {https://doi.org/10.1039/d5sc06866e},