Relevant bibliographies by topics / Am1 method

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Am1 method'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Am1 method"

1

Mahboub, Radia. "Structural Conformational Study of Eugenol Derivatives Using Semiempirical Methods." Advances in Chemistry 2014 (October 20, 2014): 1–5. http://dx.doi.org/10.1155/2014/490358.

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We investigated the conformational structure of eugenol and eugenyl acetate under torsional angle effect by performing semiempirical calculations using AM1 and PM3 methods. From these calculations, we have evaluated the strain energy of conformational interconversion. To provide a better estimate of stable conformations, we have plotted the strain energy versus dihedral angle. So, we have determined five geometries of eugenol (three energy minima and two transition states) and three geometries of eugenyl acetate (two energy minima and one transition state). From the molecular orbital calculations, we deduce that the optimized trans form by AM1 method is more reactive than under PM3 method. We can conclude that both methods are efficient. The AM1 method allows us to determine the reactivity and PM3 method to verify the stability.
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Shephard, MJ, and MN Paddonrow. "Conformational Analysis of C60 Ball-and-Chain Molecules: a Molecular Orbital Study." Australian Journal of Chemistry 49, no. 3 (1996): 395. http://dx.doi.org/10.1071/ch9960395.

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A computational study of the conformational analysis of a series of C60 ball-and-chain bichromophoric molecules (1)-(6) has been carried out by means of the AM1 and HF/3-21G//AM1 theoretical methods. It is found that the AM1 method underestimates both the relative conformational energies and the magnitude of the energy barriers folded and extended conformers. In contrast, the HF/3-21G//AM1 method gives reasonable values for these quantities. The HF/3-21G//AM1 calculated energy differences between the folded and extended conformers of systems (2)-(5) are less than 5 kJ/mol and the barriers to their interconversion are c. 30 kJ/mol. The conformational bias in these systems may be modified by the judicious placement of methyl groups in the region of the hydrocarbon chain closest to the C60 cage. It is found that the length of the chain and the nature of the non-C60. chromophore have little effect on the conformational energetics.
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Bureš, Michal, and Jaroslav Bezus. "Study of Hydrogen Bonding in Carboxylic Acids by the MNDO/M Method." Collection of Czechoslovak Chemical Communications 59, no. 6 (1994): 1251–60. http://dx.doi.org/10.1135/cccc19941251.

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The semiempirical methods MNDO/M, AM1 and PM3 were applied to the study of hydrogen bonds in carboxylic acids. The calculated hydrogen bond lengths and enthalpies of dimerization were compared with experimental data. The AM1 method fails to properly describe systems with strong hydrogen bonds. The PM3 method predicts the hydrogen bond lengths correctly but underestimates systematically the enthalpies of dimerization. MNDO/M appears to be a promising method for the treatment of association of carboxylic acids.
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Werstiuk, N. H., K. B. Clark, and W. J. Leigh. "Conformational analysis and structure elucidation of 2,3-dimethyl- and 2,4-dimethyl-2,4-hexadienes by AM1 and He(I) ultraviolet photoelectron spectroscopy." Canadian Journal of Chemistry 68, no. 11 (November 1, 1990): 2078–84. http://dx.doi.org/10.1139/v90-317.

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A study of (E)-2,3-dimethyl-2,4-hexadiene (E-3) and (Z)-2,3-dimethyl-2,4-hexadiene (Z-3) by the semiempirical computational method AM1 and He(I) ultraviolet photoelectron spectroscopy (UPS) has established that this combination of AM1/UPS will be generally useful for detailing conformational and electronic properties of alkyl-substituted 1,3-dienes. This method was used to elucidate the structures of the stereoisomeric 2,4-dimefhyl-2,4-hexadienes obtained from the photolysis of 1,3,3,4-tetramethylcyclobutene (2). Keywords: 2,3- and 2,4-dimethyl-2,4-hexadienes, conformational analysis, AM1, He(I) photoelectron spectroscopy.
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Robidas, Raphaël, Claude Y. Legault, and Stefan M. Huber. "A low cost, high accuracy method for halogen bonding complexes." Physical Chemistry Chemical Physics 23, no. 4 (2021): 3041–49. http://dx.doi.org/10.1039/d0cp05614f.

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Fabian, Walter M. F. "Tautomerism in Five-membered Nitrogen Heterocycles. A Test of the Reliability of Semiempirical (AMI, PM3, MNDO) Quantum Chemical Methods." Zeitschrift für Naturforschung A 45, no. 11-12 (December 1, 1990): 1328–34. http://dx.doi.org/10.1515/zna-1990-11-1216.

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AbstractThe reliability of three popular semiempirical quantum chemical methods (AM1, PM3, MNDO) for the treatment of tautomeric equilibria is tested in a series of five-membered nitrogen heterocycles. The known flaw of MNDO to overestimate the stability of compounds with two or more adjacent pyridine-like lone pairs is also present in AM1 and to a somewhat lesser extent in PM3. Tautomeric species differing in the number of adjacent pyridine-like lone pairs, thus, cannot be adequately treated by these semiempirical methods. Both AM1 as well as PM3, however, represent major improvements over MNDO in the case of lactam-lactim tautomerism. The stability of N-oxides as compared to N-hydroxy tautomers seems to be overestimated by the PM3 method. All three semiempirical methods yield quite reliable ionization potentials and dipole moments.
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Palafox, M. Alcolea, M. Gil, and J. L. Núñez. "Spectroscopy of p-Methoxybenzoic Acid: An AM1 and ab Initio Study." Applied Spectroscopy 48, no. 1 (January 1994): 27–36. http://dx.doi.org/10.1366/0003702944027660.

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The vibrational spectra of p-methoxybenzoic acid (anisic acid) were calculated and compared with the experimental spectra. All measured bands in the IR and Raman spectra were interpreted in terms of calculated vibrations from the AM1 and 4–21G* methods, and their frequencies were correlated. Several scale coefficients were used to improve the theoretical spectra. The optimum geometric parameters were also computed with the AM1 semiempirical method and with the 4–21G* ab initio procedure.
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Xu, Lingjia, Liangliang Zhu, Shi Wu, Xiaopeng Chen, and Qiwen Teng. "Hydrogen-bonded assembly and binding affinity of the multi-point acceptor and isophthalic acid." Open Chemistry 4, no. 4 (December 1, 2006): 732–42. http://dx.doi.org/10.2478/s11532-006-0038-9.

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AbstractSupermolecular complexes formed by oligophenyleneethynylene derivatives and isophthalic acid were studied using AM1 method to obtain binding energy. Electronic spectra and IR spectra of the complexes were calculated by INDO/CIS and AM1 methods based on AM1 geometries. Results indicated that the dimer could be formed by the monomers via hydrogen bonding because of the negative binding energy. Binding energy of the complexes was affected by electronegativity and steric effects of the substituents. The first UV absorptions and IR frequencies of N-H bonds of the complexes were both red-shifted compared with those of the monomers. The complexes could bind small molecules via hydrogen bonds, resulting in the change in UV absorptions and an increase in IR frequencies of N-H bonds.
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UDOMVECH, ANURAK, TEERAKIAT KERDCHAROEN, VUDHICHAI PARASUK, YUTHANA TANTIRUNGROTECHAI, and TANAKORN OSOTCHAN. "ELECTRONIC STRUCTURE OF THE FINITE-SIZED SINGLE-WALLED CARBON NANOTUBES." International Journal of Nanoscience 02, no. 03 (June 2003): 141–52. http://dx.doi.org/10.1142/s0219581x03001176.

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The effects of tubule length and terminal capping on the geometrical and electronic properties of finite-sized zig-zag (9, 0) single-walled carbon nanotubes (SWNT), which length varying from 2 up to 12 unit cells (~50 Å), were investigated using molecular mechanics, semi-empirical methods (AM1 and EHMO) and density functional theory (B3LYP). AM1 method indicates how the nanotube ends are capped affects strongly the tubule geometric parameters. Although these effects seem to decrease exponentially as the tube gets longer, the converging values for C–C bond length in the open- and closed-end structures are slightly different. It was learned that combination of low-level methods like AM1 and EHMO (which tend to overestimate and underestimate the HOMO–LUMO energy gap, respectively) together with high-level method such as DFT is efficient to estimate band gap for finite-sized nanostructures. The HOMO–LUMO energy gaps obtained from semi-empirical and DFT methods decrease as the tubule length increases. Terminal capping also affects strongly the electronic structure of finite-sized nanotube. Thus, closing the terminal ends by fullerene hemisphere broadens the energy gap of the hydrogen-saturated open-end nanotube. Although the open-end SWNT has much lower AM1 HOMO–LUMO energy gap than the closed-end SWNT, these orbitals unfortunately are localized near the capping hydrogen, thereby do not provide conducting channels for electrons. By comparing only the delocalized frontier orbitals, both structures yield closer energy gap. Analysis of the energy gap based on EHMO, AM1 and DFT results suggests that both open- and closed-end finite-sized SWNT are semiconductor, in agreement with recent scanning tunneling experiment. It was found that the slight accumulated negative charges are likely to locate at the nanotube's fullerene tips.
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El Merbouh, B., M. Bourjila, R. Tijar, R. Drissi El Bouzaidi, A. El Gridani, and M. El Mouhtadi. "Conformational space analysis of neutral and protonated glycine using a genetic algorithm for multi-modal search." Journal of Theoretical and Computational Chemistry 13, no. 08 (December 2014): 1450067. http://dx.doi.org/10.1142/s0219633614500679.

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The genetic algorithm based on the Multi-Niche Crowding (MNC) method is used with the semi-empirical methods AM1 and PM3 in order to scan the potential energy surface (PES) of neutral and protonated glycine. The algorithm is implemented as a package of programs interfaced with MOPAC and piloted by scripts. Both methods AM1 and PM3 located six minima on the PES of neutral glycine and seven on the protonated glycine one, of which three are those of the N -protonated form and four of the O -protonated one.
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Dissertations / Theses on the topic "Am1 method"

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Kayi, Hakan. "Parameterization of the AM1 semiempirical molecular orbital method for the first-row transition metals and other elements." kostenfrei, 2009. http://d-nb.info/1000061620/34.

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Maltey, Fanton Isabelle. "Hyperpolarisabité de premier ordre de molécules organiques : complexes organoméetalliques, photochromes, molécules en lambda." Cachan, Ecole normale supérieure, 1997. http://www.theses.fr/1997DENS0016.

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Nous avons déterminé l'hyper polarisabilité de premier ordre, de nouvelles molécules organiques : des molécules organométalliques chirales, des systèmes photochromes et des molécules a transfert de charge bidimensionnel (molécules en). Nous avons tout d'abord réalisé le montage de génération de second harmonique induite par un champ électrique (efishg) afin de mesurer en solution la projection sur le moment dipolaire permanent de l'hyper polarisabilité vectorielle a 1,064 m et a 1,907 m. L'analyse de l'amplitude et de la valeur moyenne du signal de second harmonique permet de tenir compte de l'absorption du second harmonique généré lorsque celle-ci n'est pas négligeable. Ces résultats expérimentaux ont été compares a ceux obtenus par des calculs semi-empiriques, bases sur la méthode <<<>am1<>>>, combines a la méthode <<<>champ fini<>>>. Après optimisation de la géométrie, nous avons déterminé les différents termes du tenseur d'hyper polarisabilité à fréquence nulle des molécules dans le vide. Nous nous sommes intéressés a des dérivés du ferrocène possédant une forte hyper polarisabilité. Différentes substitutions ont permis de rendre ces composes chiraux tout en conservant leurs propriétés moléculaires non-linéaires. En raison de la chiralité, la maille cristalline de ces molécules ne possède donc pas de centre d'inversion. Nous avons ensuite étudié des composes de deux familles de photochromes, les fulgides et les diaryléthènes. L'absence de retour thermique de la forme colorée vers la forme de départ et la bonne résistance à la photo dégradation rendent ces molécules intéressantes pour le stockage de l'information. Nous avons recherche des isomères photochimiques ayant des hyper polarisabilités moléculaires différentes et un taux de conversion photo induit réversible important. Les molécules en l possèdent deux axes de transfert de charge. Le terme prépondérant dans le tenseur d'hyper polarisabilité n'est pas le terme diagonal. En modélisant les molécules en l par deux ressorts non-linéaires couples, nous avons obtenu des relations entre les différents termes de ce tenseur et démontre le couplage entre les deux ressorts. Nous avons également mis en évidence que la structure moléculaire en favorise un assemblage cristallin sans centre d'inversion.
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Stašević, Milenko. "Prilog procene veka konstrukcije tornja postrojenja za istraživanje nafte i gasa." Phd thesis, Univerzitet u Novom Sadu, Fakultet tehničkih nauka u Novom Sadu, 2014. http://www.cris.uns.ac.rs/record.jsf?recordId=85356&source=NDLTD&language=en.

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Predmet ove doktorske disertacije je definisanje metoda i procedureza procenu veka konstrukcije tornja postrojenja za istraživanje naftei gasa. Dati su rezultati eksperimentalnih istraživanja radi analizeotpornosti prema prslinama pri statičkom i pri promenljivomopterećenju eksploatisanog i novog materijala konstrkcije tornjapostrojenja za istraživanje nafte i gasa.
The topic of this doctoral dissertation is definition methods and proceduries for ananalysis of an assessmen life of construction derrick plant for investigation oiland gas. The results of experimental investigation performed for the analysisof crack resistance under static and under variable loading eksploatacionand new of materials of construction derrick plant for investigation oil and gas.
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Mabogo, Mbavhalelo. "Development of techniques using finite element and meshless methods for the simulation of piercing." Thesis, [S.l. : s.n.], 2009. http://dk.cput.ac.za/cgi/viewcontent.cgi?article=1056&context=td_cput.

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Pitra, Michal. "Adaptivní regulátory s principy umělé inteligence v prostředí MATLAB - B&R." Master's thesis, Vysoké učení technické v Brně. Fakulta elektrotechniky a komunikačních technologií, 2008. http://www.nusl.cz/ntk/nusl-217708.

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The diploma thesis is focused on an adaptive control, especially in a self-tuning controller area. The thesis is divided into two main parts. The first part deals with identification methods of the adaptive control. The recursive least squares algorithm and the neural network method are the most popular identification methods. These methods are contrasted and the identification quality evaluation is done. The second part compares various types of the adaptive controllers with a non-adjustable PSD controller. The adaptive controllers are investigated from the various identification method point of view. The user graphic interface was realized for the identification and regulatory part. The time behavior of system responses after incoming disturbance and dynamic process changes during simulation systems control is compared with a physical model connected to B&R PLC. The comparison is done with the application of Matlab/Simulink program.
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Paul, Provakar. "Multipoint spectroscopic analyzing & imaging method." Thesis, Högskolan i Gävle, Avdelningen för elektronik, matematik och naturvetenskap, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:hig:diva-15274.

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Spectroscopy is a technique as the interaction of different radiation spectrum with matter to analysis of a sample. This thesis work proposed two methods are multiple pointes spectroscopies analyzing then imaging detection methods for solid samples. Developed method one is using Ultraviolet (UV), Visible (Vis) and Infrared (IR) detection. Where detection was assembled with deuterium as well tungsten-halogen lamp source (which were able to generate 175 nm to 3300 nm wavelength), a manual X-Y stepper for scan an inhomogeneous biological sample, optical design beside Indium gallium arsenide (InGaAs) detection unit was used of Lamda 950 by PerkingElmer. Second improved methodology is Vis detection imaging of samples. In Vis detection imaging was constructed with Helium-Neon (HeNe) red laser as a source (able to generate 632.8 nm wavelengths), a silicon pin photodiode detector, lens, multimeter, X-Y positioner stepper motors to scan samples. The work show successfully detected and imaged of water, fresh leaf, brain phantom in addition 3mm horizontal and 1.5 mm vertical cooper line. The thesis works proposed methods has obtained accurate results of all the samples detection specifically has devised imaging of samples. This spectroscopic process is suitable for any type of liquid, solid also gas detecting moreover imaging approach can be applicable in any type of inhomogeneous matter.
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Miller, Jean Anne. "Naturalism & Objectivity: Methods and Meta-methods." Diss., Virginia Tech, 2008. http://hdl.handle.net/10919/28329.

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The error statistical account provides a basic account of evidence and inference. Formally, the approach is a re-interpretation of standard frequentist (Fisherian, Neyman-Pearson) statistics. Informally, it gives an account of inductive inference based on arguing from error, an analog of frequentist statistics, which keeps the concept of error probabilities central to the evaluation of inferences and evidence. Error statistical work at present tends to remain distinct from other approaches of naturalism and social epistemology in philosophy of science and, more generally, Science and Technology Studies (STS). My goal is to employ the error statistical program in order to address a number of problems to approaches in philosophy of science, which fall under two broad headings: (1) naturalistic philosophy of science and (2) social epistemology. The naturalistic approaches that I am interested in looking at seek to provide us with an account of scientific and meta-scientific methodologies that will avoid extreme skepticism, relativism and subjectivity and claim to teach us something about scientific inferences and evidence produced by experiments (broadly construed). I argue that these accounts fail to identify a satisfactory program for achieving those goals and; moreover, to the extent that they succeed it is by latching on to the more general principles and arguments from error statistics. In sum, I will apply the basic ideas from error statistics and use them to examine (and improve upon) an area to which they have not yet been applied, namely in assessing and pushing forward these interdisciplinary pursuits involving naturalistic philosophies of science that appeal to cognitive science, psychology, the scientific record and a variety of social epistemologies.
Ph. D.
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Gailis, Janis. "A Consumer Surplus Estimate of Peace & Love festival in Borlänge : A Travel Cost Approach." Thesis, Högskolan Dalarna, Nationalekonomi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:du-13846.

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This thesis uses zonal travel cost method (ZTCM) to estimate consumer surplus of Peace & Love festival in Borlänge, Sweden. The study defines counties as zones of origin of the visitors. Visiting rates from each zone are estimated based on survey data. The study is novel due to the fact that mostly TCM has been applied in the environmental and recreational sector, not for short term events, like P&L festival. The analysis shows that travel cost has a significantly negative effect on visiting rate as expected. Even though income has previously shown to be significant in similar studies, it turns out to be insignificant in this study. A point estimate for the total consumer surplus of P&L festival is 35.6 million Swedish kronor. However, this point estimate is associated with high uncertainty since a 95 % confidence interval for it is (17.9, 53.2). It is also important to note that the estimated value only represents one part of the total economic value, the other values of the festival's totaleconomic value have not been estimated in this thesis.
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Hinks, Thomas. "The application of the finite element method and the boundary element method to fatigue and fracture." Thesis, Cranfield University, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302734.

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雷哲翔 and Zhexiang Lei. "Time domain boundary element method & its applications." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1993. http://hub.hku.hk/bib/B31233703.

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Books on the topic "Am1 method"

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Marassi, Francesca M. The selective binding of nitroaromatics to aminopropyltriethoxysilane studied by the AM1 molecular orbital method. Ottawa: National Library of Canada, 1990.

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Edward, Allen. Fundamentals of building construction: Materials amd methods. 3rd ed. New York: Wiley, 1999.

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States, Association Montessori International of the United. The AMI-USA directory of members, schools and training centers. San Francisco, Calif: The Association, 1987.

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Association Montessori International of the United States. The AMI-USA directory of members, schools and training centers. San Francisco, Calif: The Association, 1987.

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Peters, M. E. A user's manual for the method of moments Aircraft Modeling Code (AMC). Hampton, VA: National Aeronautics and Space Administration, Langley Research Center, 1989.

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cAMP signaling: Methods and protocols. New York, NY: Humana Press, 2015.

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Lukanin, Aleksandr. Engineering ecology: processes and devices sewage treatment and recycling of precipitation. ru: INFRA-M Academic Publishing LLC., 2017. http://dx.doi.org/10.12737/22139.

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The book describes the composition and properties of wastewater, shows the main methods of sewage treatment, the basic techniques of sludge treatment, as well as hardware design of these processes. Also in the manual covers the methods, processes and devices for mechanical and biological wastewater treatment, as well as processing and recycling of sludge, are the methods of calculations related equipment. Compliant with the Federal state educational standard of the latest generation of higher education. The publication is intended for students directions &#34;Technosphere safety&#34; (20.03.01, 20.04.01), &#34;Ecology and Nature&#34; (05.03.06, 05.04.06), as well as the &#34;Industrial Ecology and Biotechnology» (19.00.00). Also, the benefit will be useful to professionals working in the field of environmental engineering.
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Lukanin, Aleksandr. Environmental Engineering: Processes and gas emissions purification devices. ru: INFRA-M Academic Publishing LLC., 2017. http://dx.doi.org/10.12737/24376.

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The tutorial adequately considered the currently existing methods of protection of the air basin from industrial waste gases of chemical, petrochemical, microbiological, pharmaceutical and related industries. The material is based on a thorough analysis of the treatment methods commonly used, the most dangerous substances that enter the Earth&#180;s atmosphere with the exhaust gases of large enterprises, also provides guidance on the use of gas-cleaning equipment emissions in the industry. Compliant with the Federal state educational standard of the latest generation of higher education. The book is intended for students of technical colleges enrolled in areas of training &#34;Technosphere Safety&#34; and &#34;Environmental Engineering&#34; (training profiles: &#34;Environmental Engineering localities&#34;, &#34;Engineering protection of the environment of industrial enterprises&#34; and &#34;Protection of the environment and resources&#34;), as well as for engineering technical staff, graduate students and professors.
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Association, American Medical, ed. AMA Guides to the evaluation of disease and injury causation. Chicago, Illinois: American Medical Association, 2014.

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Rastoskuev, Viktor, Vladislav Donchenko, Viktor Pitulko, and Varvara Ivanova. Basics of environmental impact assessment. ru: INFRA-M Academic Publishing LLC., 2017. http://dx.doi.org/10.12737/23160.

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The analysis of the regulatory framework of environmental environment, wildlife, and environmental safety in Russia and abroad. Particular attention is paid to the presentation of the theory, methodology and practice cal techniques for geo-environmental study of economic activity level of a feasibility study, design, construction and operation, as well as designing principles tion and environmental protection facilities. The conceptual procedure environmental impact assessment (EIA), environmental risk analysis, assessment and auditing, which are the main tools Tami environmental support planned economic activity of Russia&#180;s (methods, tools, and environmental assessment criteria, methods Wild assess the intensity of anthropogenic load on the environment). Compliant with the Federal State of Education tional standard of the latest generation of higher education. Recommended for students and teachers of all technical eg boards and university education specialties. May be also used in the study courses &#34;Ecology&#34;, &#34;Ecology and nature dopolzovanie &#34;&#34; Environmental Protection &#34;,&#34; Harmful substances in the environ- environment &#34;,&#34; Ekozaschitnaya equipment and technology &#34;and aspiranta- E specialty &#34;Geoecology&#34;.
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Book chapters on the topic "Am1 method"

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Martynyuk, Anatoly A. "Comparison Method." In Systems & Control: Foundations & Applications, 145–83. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-42213-8_4.

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Kemayou, Yanick. "Operationalization & Methods." In More Class in Management Research, 75–98. Wiesbaden: Springer Fachmedien Wiesbaden, 2016. http://dx.doi.org/10.1007/978-3-658-12063-4_4.

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Kochhar, Jaspreet Singh, Justin J. Y. Tan, Yee Chin Kwang, and Lifeng Kang. "Materials & Methods." In Microneedles for Transdermal Drug Delivery, 31–47. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-15444-8_2.

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Roth, Philip. "Methode & Zugang." In Netzwerkforschung, 67–87. Wiesbaden: Springer Fachmedien Wiesbaden, 2019. http://dx.doi.org/10.1007/978-3-658-27093-3_5.

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Heimprecht, Christine. "Methode & Untersuchungsanlage." In Determinanten der Auslandsberichterstattung, 165–256. Wiesbaden: Springer Fachmedien Wiesbaden, 2016. http://dx.doi.org/10.1007/978-3-658-14820-1_6.

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Bödinger, Christian Julian. "Data & Methods." In Remote Sensing of Vegetation, 19–39. Wiesbaden: Springer Fachmedien Wiesbaden, 2019. http://dx.doi.org/10.1007/978-3-658-25120-8_4.

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Hartmann, Sebastian. "Data & Methods." In Partisan Policy-Making in Western Europe, 115–66. Wiesbaden: Springer Fachmedien Wiesbaden, 2014. http://dx.doi.org/10.1007/978-3-658-08197-3_5.

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Böhler, Andreas. "Materials & Methods." In Collimator-Based Tracking with an Add-On Multileaf Collimator, 15–35. Wiesbaden: Springer Fachmedien Wiesbaden, 2015. http://dx.doi.org/10.1007/978-3-658-10658-4_2.

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Chen, Deliang, Alexander Walther, Anders Moberg, Phil Jones, Jucundus Jacobeit, and David Lister. "Data & Methods." In European Trend Atlas of Extreme Temperature and Precipitation Records, 5–10. Dordrecht: Springer Netherlands, 2014. http://dx.doi.org/10.1007/978-94-017-9312-4_2.

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Alinezhad, Alireza, and Javad Khalili. "EXPROM I & II Method." In New Methods and Applications in Multiple Attribute Decision Making (MADM), 181–91. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-15009-9_24.

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Conference papers on the topic "Am1 method"

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Dutra, Felipe Ribeiro, and Rogério Custodio. "Development of a Direct Method to Calculate pKa Using Electronic Structure Methods." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202016.

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Abstract:
A new methodology for calculating pKa was developed, based on a direct method in aqueous solution. From a selective adjustment of the free energy of the solvated proton, using molecules with a well-defined experimental property as reference, an appropriate value for can be determined using explicit or not explicit water molecules and an implicit SMD model. The selected reference set plays an important role in the prediction and the selection of chemically diverse molecules contributes to a better estimate of the pKa value. Considering the SMD solvation model, different levels of calculations were investigated: the semi-empirical (AM1 and PM6), density functional (M06-2X, LSDA, among others), with the aug-cc-pVTZ basis. The method is effective in predicting the pKa of 44 monoprotic carboxylic acid molecules, with several pKa shifts less than one unit. Less costly methods were very efficient in predicting pKa such as semi-empirical levels without explicit water and the LSDA/aug-cc-pVTZ level containing or not explicit molecules.
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Hocquet, Alexandre, Josette Fournier, and Jean Michel Lefour. "Structural study of three N-phenyl-Nʹ-pyridylureas using AM1 semi-empirical method and MM2 molecular mechanics in correlation with spectroscopic techniques." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47649.

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Santhalia, G. K., Nitin Sharma, Sanatya Singh, Milan Das, and Jitesh MulChandani. "Notice of Violation of IEEE Publication Principles - A Method to Extract Future Warships in Complex Sea-Sky Background which May Be Virtually Invisible." In 2009 Third Asia International Conference on Modelling & Simulation (AMS 2009). IEEE, 2009. http://dx.doi.org/10.1109/ams.2009.32.

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Goto, A., Y. Ohta, and M. Kitayama. "Solid Phase Synthesizing Method of YbO." In MS&T17. MS&T17, 2017. http://dx.doi.org/10.7449/2017mst/2017/mst_2017_300_307.

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Dmitry, K., R. Evgenii, I. Fedor, M. Igor, and P. Oleg. "Development of Dissimilar Metal Joints Porosity Evaluation Method." In MS&T19. TMS, 2019. http://dx.doi.org/10.7449/2019mst/2019/mst_2019_1027_1033.

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Dmitry, K., R. Evgenii, I. Fedor, M. Igor, and P. Oleg. "Development of Dissimilar Metal Joints Porosity Evaluation Method." In MS&T19. TMS, 2019. http://dx.doi.org/10.7449/2019/mst_2019_1027_1033.

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Batur, Okan Zafer, Gunhan Dundar, and Mutlu Koca. "MATLAB & VHDL-AMS co-simulation environment for IR-UWB transceiver design." In 2016 13th International Conference on Synthesis, Modeling, Analysis and Simulation Methods and Applications to Circuit Design (SMACD). IEEE, 2016. http://dx.doi.org/10.1109/smacd.2016.7520737.

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Marschner, U., G. Pfeifer, and E. Starke. "B2.1 - Efficient Design of Dynamic Systems by Combining Network Methods with Finite-Element Methods." In AMA Conferences 2013. AMA Service GmbH, Von-Münchhausen-Str. 49, 31515 Wunstorf, Germany, 2013. http://dx.doi.org/10.5162/sensor2013/b2.1.

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Ginzburg, V. "A Novel Method of Modeling of Fundamental Properties of Materials." In MS&T17. MS&T17, 2017. http://dx.doi.org/10.7449/2017mst/2017/mst_2017_1004_1011.

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Lange, M., T. Reuter, F. Meuche, and M. Hoffmann. "P7.2 - NIR spectroscopy based method for charactisation of biological tissue." In AMA Conferences 2015. AMA Service GmbH, Von-Münchhausen-Str. 49, 31515 Wunstorf, Germany, 2015. http://dx.doi.org/10.5162/sensor2015/p7.2.

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Reports on the topic "Am1 method"

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Morrill, Jason A., Robert E. Jensen, Phillip H. Madison, and Cary F. Chabalowski. Prediction of the Formulation Dependence of the Glass Transition Temperature for Amine-Epoxy Copolymers Using a Quantitative Structure-Property Relationship Based on the AM1 Method. Fort Belvoir, VA: Defense Technical Information Center, February 2004. http://dx.doi.org/10.21236/ada420986.

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Fenstermacher, Laurie, Todd Leventhal, and Sarah Canna. Countering Violent Extremism: Scientific Methods & Strategies. Fort Belvoir, VA: Defense Technical Information Center, September 2011. http://dx.doi.org/10.21236/ada552480.

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Brown, Jenny, Abby Wyers, and Allison Aldous. Groundwater-dependent Biodiversity & Associated Threats: Detailed Methods. The Nature Conservancy, February 2009. http://dx.doi.org/10.3411/col.02232237.

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Morck, Randall. Kindleberger Cycles & Economic Growth: Method in the Madness of Crowds? Cambridge, MA: National Bureau of Economic Research, January 2021. http://dx.doi.org/10.3386/w28411.

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Brown, P. N. Novel Parallel Numerical Methods for Radiation& Neutron Transport. Office of Scientific and Technical Information (OSTI), March 2001. http://dx.doi.org/10.2172/15005562.

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Granderson, Jessica, Samir Touzani, Claudine Custodio, Michael Sohn, Samuel Fernandes, and David Jump. Assessment of Automated Measurement and Verification (M&V) Methods. Office of Scientific and Technical Information (OSTI), July 2015. http://dx.doi.org/10.2172/1236174.

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Fisher, Thomas S. Civil Considerations & Operational Art: Polluting the Process of Method to the Madness. Fort Belvoir, VA: Defense Technical Information Center, February 2002. http://dx.doi.org/10.21236/ada400979.

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Goheen, S. C., M. McCulloch, and J. L. Daniel. Hanford Environmental Analytical Methods (methods as of March 1990). Volume 2, Appendix A1-O and appendix A1-I. Office of Scientific and Technical Information (OSTI), May 1993. http://dx.doi.org/10.2172/10103248.

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Kuhn, Kevin John, Galey Jean Bland, James Brent Fulwyler, Katherine Garduno, Russell C. Keller, Dylan James Klundt, Elmer J. W. Lujan, et al. AmO2 Analysis for Analytical Method Testing and Assessment: Analysis Support for AmO2 Production. Office of Scientific and Technical Information (OSTI), September 2017. http://dx.doi.org/10.2172/1392818.

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Trahan, Travis John. An Overview of the Monte Carlo Methods, Codes, & Applications Group. Office of Scientific and Technical Information (OSTI), August 2016. http://dx.doi.org/10.2172/1321698.

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