Relevant bibliographies by topics / Quantum chemistry method (COSMO)

Contents

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

Academic literature on the topic 'Quantum chemistry method (COSMO)'

Author: Grafiati
Published: 17 May 2025
Last updated: 31 July 2025

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Journal articles on the topic "Quantum chemistry method (COSMO)"

1

Klamt, Andreas, Johannes Schwöbel, Uwe Huniar, Larissa Koch, Selman Terzi, and Théophile Gaudin. "COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS." Physical Chemistry Chemical Physics 21, no. 18 (2019): 9225–38. http://dx.doi.org/10.1039/c9cp01169b.

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Walker, Pierre J., Tianpu Zhao, Andrew J. Haslam, and George Jackson. "Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state." Journal of Chemical Physics 156, no. 15 (2022): 154106. http://dx.doi.org/10.1063/5.0087125.

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A methodology for obtaining molecular parameters of a modified statistical associating fluid theory for variable-range interactions of Mie form (SAFT-VR Mie) equation of state (EoS) from ab initio calculations is proposed for non-associative species that can be modeled as single spherical segments. The methodology provides a strategy to map interatomic or intermolecular potentials obtained from ab initio quantum-chemistry calculations to the corresponding Mie potentials that can be used within the SAFT-VR Mie EoS. The inclusion of corrections for quantum and many-body effects allows for an exc
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Dong, Shilong, Xiaoyan Sun, Lili Wang, et al. "Prediction, Application, and Mechanism Exploration of Liquid–Liquid Equilibrium Data in the Extraction of Aromatics Using Sulfolane." Processes 11, no. 4 (2023): 1228. http://dx.doi.org/10.3390/pr11041228.

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Liquid–liquid equilibrium (LLE) data are critical for the design and optimization of processes for extracting aromatics. Partial LLE data for the non-aromatic–aromatic–sulfolane ternary system were acquired at 313.15 K and 101.3 kPa. The LLE data for the extraction of aromatics using sulfolane were predicted using the COSMO-RS model. Correspondingly, the predicted and experimental data were analyzed using the root mean square deviation (RMSD), distribution coefficient (D), and separation factor (S). The COSMO-RS model could better predict the LLE data for the extraction of aromatics by sulfola
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Fornari, Rocco Peter, and Piotr de Silva. "A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials." Molecules 26, no. 13 (2021): 3978. http://dx.doi.org/10.3390/molecules26133978.

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Discovering new materials for energy storage requires reliable and efficient protocols for predicting key properties of unknown compounds. In the context of the search for new organic electrolytes for redox flow batteries, we present and validate a robust procedure to calculate the redox potentials of organic molecules at any pH value, using widely available quantum chemistry and cheminformatics methods. Using a consistent experimental data set for validation, we explore and compare a few different methods for calculating reaction free energies, the treatment of solvation, and the effect of pH
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Cysewski, Piotr, Tomasz Jeliński, and Maciej Przybyłek. "Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations." Molecules 28, no. 2 (2023): 629. http://dx.doi.org/10.3390/molecules28020629.

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Edaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures between 298.15 K and 313.15 K. Measurements confirmed that ethaline (ETA = ChCl:EG = 1:2) and glyceline (GLE = ChCl:GL = 1:2) are very effective solvents for edaravone.
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Venkatraman, Vishwesh, Sigvart Evjen, and Kallidanthiyil Chellappan Lethesh. "The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents." Data 4, no. 2 (2019): 88. http://dx.doi.org/10.3390/data4020088.

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Ionic liquids have a broad spectrum of applications ranging from gas separation to sensors and pharmaceuticals. Rational selection of the constituent ions is key to achieving tailor-made materials with functional properties. To facilitate the discovery of new ionic liquids for sustainable applications, we have created a virtual library of over 8 million synthetically feasible ionic liquids. Each structure has been evaluated for their-task suitability using data-driven statistical models calculated for 12 highly relevant properties: melting point, thermal decomposition, glass transition, heat c
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Habiboglu, M. Gokhan, and Orkid Coskuner-Weber. "Quantum Chemistry Meets Deep Learning for Complex Carbohydrate and Glycopeptide Species I." Zeitschrift für Physikalische Chemie 233, no. 4 (2019): 527–50. http://dx.doi.org/10.1515/zpch-2018-1251.

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Abstract Carbohydrate complexes are crucial in many various biological and medicinal processes. The impacts of N-acetyl on the glycosidic linkage flexibility of methyl β-D-glucopyranose, and of the glycoamino acid β-D-glucopyranose-asparagine are poorly understood at the electronic level. Furthermore, the effect of D- and L-isomers of asparagine in the complexes of N-acetyl-β-D-glucopyranose-(L)-asparagine and N-acetyl-β-D-glucopyranose-(D)-asparagine is unknown. In this study, we performed density functional theory calculations of methyl β-D-glucopyranose, methyl N-acetyl-β-D-glucopyranose, a
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Sulimov, Alexey, Ivan Ilin, Danil Kutov, et al. "New Chemicals Suppressing SARS-CoV-2 Replication in Cell Culture." Molecules 27, no. 17 (2022): 5732. http://dx.doi.org/10.3390/molecules27175732.

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Candidates to being inhibitors of the main protease (Mpro) of SARS-CoV-2 were selected from the database of Voronezh State University using molecular modeling. The database contained approximately 19,000 compounds represented by more than 41,000 ligand conformers. These ligands were docked into Mpro using the SOL docking program. For one thousand ligands with best values of the SOL score, the protein–ligand binding enthalpy was calculated by the PM7 quantum-chemical method with the COSMO solvent model. Using the SOL score and the calculated protein–ligand binding enthalpies, eighteen compounds
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Witter, Raiker, Margit Möllhoff, Frank-Thomas Koch, and Ulrich Sternberg. "Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein." Journal of Chemistry 2015 (2015): 1–14. http://dx.doi.org/10.1155/2015/908204.

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Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT). Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as a
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Sulimov, Alexey, Danil Kutov, Ivan Ilin, and Vladimir Sulimov. "Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations." Nanomaterials 12, no. 2 (2022): 274. http://dx.doi.org/10.3390/nano12020274.

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The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking. In quantum docking, it is necessary to search directly for the global minimum of the energy of the protein-ligand complex calculated by the quantum-chemical method. In quantum quasi-docking, firstly, we look for a wide spectrum of low-energy minima, calculated using the MMFF94 force field, and secondly, we recalculate the energies of all these minima using the quantum-chemical method
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Dissertations / Theses on the topic "Quantum chemistry method (COSMO)"

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Paes, Francisco Carlos. "Combining a Continuum Solvation Model with an Equation of State to Calculate Solvation Effects in Detailed Kinetic Models." Electronic Thesis or Diss., Université de Lorraine, 2024. http://www.theses.fr/2024LORR0190.

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Les modèles cinétiques détaillés sont des atouts précieux pour décrire les systèmes réactifs complexes régis par des mécanismes de réactions radicalaires en chaîne. Ils fournissent une vue d'ensemble du chemin réactionnel, aidant à l'identification des étapes clés de la réaction, et peuvent être utilisés dans le dimensionnement des réacteurs. Les générateurs cinétiques automatiques sont des outils essentiels dans le développement de ces modèles. Ces générateurs s'appuient sur des approximations de type gaz parfait pour calculer les propriétés thermocinétiques requises, en utilisant des méthode
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Lopreore, Courtney Lynn. "Recent applications of the quantum trajectory method." Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3034933.

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Rudberg, Elias. "Quantum Chemistry for Large Systems." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4561.

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Puzder, Aaron. "A quantum Monte Carlo study of exchange and correlation in the silicon pseudo atom." Diss., Georgia Institute of Technology, 2000. http://hdl.handle.net/1853/30713.

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Crous, Werner. "The evaluation of the ONIOM-EE method for the QM/MM hybrid modeling of HF, CO and CO/HF Clusters." Thesis, Stellenbosch : Stellenbosch University, 2006. http://hdl.handle.net/10019.1/21774.

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Thesis (MSc)--University of Stellenbosch, 2006.<br>ENGLISH ABSTRACT: Quantum mechanics is the method of choice when it comes to the accurate modeling of single molecules and clusters. The correlation energy is the single most important aspect when studying clusters computationally, and reproducing the correlation energy accurately poses a bigger challenge to the computational chemist than in the modeling of single molecules. Very high levels of theory and large basis sets need to be used. Nevertheless, since the calculation of large systems, such as crystals and biological systems, is ge
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Cleland, Deidre Mary. "The initiator full configuration interaction quantum Monte Carlo method : development and applications to molecular systems." Thesis, University of Cambridge, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.610385.

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Chen, Feng. "Mixed quantum/classical dynamics of photodissociation of H2O and Ar-H2O." The Ohio State University, 2004. http://rave.ohiolink.edu/etdc/view?acc_num=osu1095782886.

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Dereviankin, Vitalii Alekseevich. "Development of a Liquid Contacting Method for Investigating Photovoltaic Properties of PbS Quantum Dot Solids." PDXScholar, 2018. https://pdxscholar.library.pdx.edu/open_access_etds/4240.

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Photovoltaic (PV) devices based on PbS quantum dot (QD) solids demonstrate high photon-to-electron conversion yields. However, record power conversion efficiencies remain limited mainly due to bulk and interfacial defects in the light absorbing material (QD solids). Interfacial defects can be formed when a semiconductor, such as QD solid, is contacted by another material and may predetermine the semiconductor/metal or semiconductor/metal-oxide junction properties. The objective of the work described in this dissertation was set to explore whether electrochemical contacting using liquid electro
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Andersson, Mauritz. "Quantum Dynamics of Molecular Systems and Guided Matter Waves." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2001. http://publications.uu.se/theses/91-554-5169-1/.

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Averkiev, Boris. "Geometry and Electronic Structure of Doped Clusters via the Coalescence Kick Method." DigitalCommons@USU, 2009. http://digitalcommons.usu.edu/etd/408.

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Developing chemical bonding models in clusters is one of the most challenging tasks of modern theoretical chemistry. There are two reasons for this. The first one is that clusters are relatively new objects in chemistry and have been extensively studied since the middle of the 20th century. The second reason is that clusters require high-level quantum-chemical calculations; while for many classical molecules their geometry and properties can be reasonably predicted by simpler methods. The aim of this dissertation was to study doped clusters and explain their chemical bonding. The research was
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Books on the topic "Quantum chemistry method (COSMO)"

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P, Nightingale M., Umrigar C. J, and NATO Advanced Study Institute on Quantum Monte Carlo Methods in Physics and Chemistry (1998 : Ithaca, N.Y.), eds. Quantum Monte Carlo methods in physics and chemistry. Kluwer Academic, 1999.

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1937-, Lin S. H., ed. Density matrix method and femtosecond processes. World Scientific, 1991.

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3

A, Lester W., and Reynolds Peter J, eds. Monte Carlo methods in ab initio quantum chemistry. World Scientific, 1994.

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4

D, Doll J., and Gubernatis J. E, eds. International Workshop on Quantum Simulations of Condensed Matter Phenomena, 8-11 August 1989, Los Alamos, NM, USA. Teaneck, NJ, 1990.

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Landau, David P. Computer Simulation Studies in Condensed-Matter Physics VII: Proceedings of the Seventh Workshop Athens, GA, USA, 28 February - 4 March 1994. Springer Berlin Heidelberg, 1994.

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Landau, David P. Computer Simulation Studies in Condensed-Matter Physics VI: Proceedings of the Sixth Workshop, Athens, GA, USA, February 22-26, 1993. Springer Berlin Heidelberg, 1993.

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7

Epstein, Saul. Variation Method in Quantum Chemistry. Elsevier Science & Technology Books, 2012.

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8

Klamt, Andreas. Cosmo-Rs: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design. Elsevier Science & Technology Books, 2005.

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Ishii, Tomohiko, Hisanobu Wakita, Kazuyoshi Ogasawara, and Yang-Soo Kim. DV-Xα Molecular-Orbital Calculation Method. Springer, 2015.

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Ishii, Tomohiko, Hisanobu Wakita, Kazuyoshi Ogasawara, and Yang-Soo Kim. Dv-XΑ Molecular-Orbital Calculation Method. Springer, 2014.

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Book chapters on the topic "Quantum chemistry method (COSMO)"

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Veszprémi, Tamás, and Miklós Fehér. "Beyond the Hartree-Fock Method." In Quantum Chemistry. Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9_7.

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Onishi, Taku. "Hartree-Fock Method." In Quantum Computational Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_3.

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Veszprémi, Tamás, and Miklós Fehér. "The Hartree-Fock Method and Its Consequences." In Quantum Chemistry. Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9_6.

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Prasad, Ram Yatan, and Pranita. "Hückel Molecular Orbital Theory/Method." In Computational Quantum Chemistry, 2nd ed. CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605-13.

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Salahub, Dennis R. "Applications of the LCGTO Local Spin Density Method." In Applied Quantum Chemistry. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4746-7_12.

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D’yachkov, Pavel N. "Relativistic Augmented Cylindrical Wave Method." In Quantum Chemistry of Nanotubes. CRC Press, 2019. http://dx.doi.org/10.1201/9780429486050-5.

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Siegbahn, Per E. M. "The Configuration Interaction Method." In Lecture Notes in Quantum Chemistry. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-58150-2_5.

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Tsuneda, Takao. "Hartree–Fock Method." In Density Functional Theory in Quantum Chemistry. Springer Japan, 2014. http://dx.doi.org/10.1007/978-4-431-54825-6_2.

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Tsuneda, Takao. "Kohn–Sham Method." In Density Functional Theory in Quantum Chemistry. Springer Japan, 2014. http://dx.doi.org/10.1007/978-4-431-54825-6_4.

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Nakajima, Takahito, and Yutaka Nakatsuka. "Relativistic Quantum Monte Carlo Method." In Practical Aspects of Computational Chemistry I. Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-94-007-0919-5_10.

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Conference papers on the topic "Quantum chemistry method (COSMO)"

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Taylor, Christopher D. "The Corrosion Susceptibility Index- a Physics-Based Indicator of Localized Corrosion and Environmental Assisted Cracking Susceptibility for Alloys." In CONFERENCE 2023. AMPP, 2023. https://doi.org/10.5006/c2023-19408.

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Abstract A physics-based model has been developed to improve the fundamental understanding of the active chemistry of metal and alloy surfaces that are exposed during aggressive pitting or the growth of an environmentally assisted crack in media containing chlorides and sulfides. In such cases, the perpetuation of corrosion or cracking depends on the interactions between the chemical species in the environment, the composition of the freshly exposed material surfaces and the underlying microstructure. A method for directly calculating the dominant chemical reactions occurring at such freshly e
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FASEE, Ullah. "Investigating the role of ionic liquids in CO2 electrochemical reduction: AI meets quantum chemistry." In Decarbonization Technology: ICDT2024. Materials Research Forum LLC, 2025. https://doi.org/10.21741/9781644903575-61.

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Abstract. Recently, ionic liquids (ILs) have garnered remarkable attention as electrolytes for CO2 electrochemical reduction (CO2ER) due to their unique properties viz. thermal and chemical stability, good CO2 solubility, and their potential to reduce overpotential. While many researchers have explored the catalytic performance of ILs in CO2ER, a comprehensive understanding of the parameters affecting the catalytic performance is still absent. Experimental methods for evaluating the catalytic performance have limitations, given the unclear understanding of the reaction mechanism. Recently, Art
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Singh, Harshdeep. "Analytic Quantum Gradient Descent in Quantum Chemistry Simulations." In Quantum 2.0. Optica Publishing Group, 2022. http://dx.doi.org/10.1364/quantum.2022.qw2a.4.

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The AQGD optimization technique requires the presence of some specific gates in the quantum circuit and the hydrogen molecule simulation using AQGD in a VQA reveals the incompatibility of Unitary Coupled-Cluster ansatz with the method. Further, varying the parameters of the optimizer results in a significant reduction of simulation run-time.
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Gubochkin, Nikita, Dmitry Fomichev, and Sergei Zelentsov. "The quantum-chemical method selection for modeling of photochemical oxidation of sulphides by organic nitrocompounds." In The 20th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2016. http://dx.doi.org/10.3390/ecsoc-20-e012.

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Andronova, I. A., I. L. Bershtein, and Roman V. Kuranov. "Decrease of quantum noise in microphasemetry using a modulation method." In ICONO '98: Laser Spectroscopy and Optical Diagnostics--Novel Trends and Applications in Laser Chemistry, Biophysics, and Biomedicine, edited by Anatoli V. Andreev, Sergei N. Bagayev, Anatoliy S. Chirkin, and Vladimir I. Denisov. SPIE, 1999. http://dx.doi.org/10.1117/12.340133.

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Zaidi, Rumman, and Ameer Azam. "Investigation of structural, optical and antibacterial properties of zinc sulphide quantum dots prepared by sol-gel method." In NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0060815.

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Lass, Michael, Robert Schade, Thomas D. Kuhne, and Christian Plessl. "A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K." In SC20: International Conference for High Performance Computing, Networking, Storage and Analysis. IEEE, 2020. http://dx.doi.org/10.1109/sc41405.2020.00084.

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Zunger, Alex. "Pseudopotential Theory of Semiconductor Quantum Dots, Wires and Films." In Chemistry and Physics of Small-Scale Structures. Optica Publishing Group, 1997. http://dx.doi.org/10.1364/cps.1997.ctua.4.

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The electronic structure of nanostructures has been almost universally addressed by the “standard model” of effective-mass k·p envelope function approach. While eminently successful for quantum wells, this model breaks down for small structures, in particular, for small dots and wires[l]. Until recently, it was impractical to test the “standard model” against more general approaches that allow many-band (Γ-X-L) coupling. However, it is now possible, due to special tricks[2], to apply the all-band pseudopotential method to 103 - 104 atom nanostructures. This shows (i) how the “standard model” f
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Simmons, Christopher S., and Karl W. Schulz. "A distributed memory out-of-core method on HPC clusters and its application to quantum chemistry applications." In the 1st Conference of the Extreme Science and Engineering Discovery Environment. ACM Press, 2012. http://dx.doi.org/10.1145/2335755.2335785.

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Novikov, V. B., and T. V. Murzina. "Dyakonov plasmons in hypercrystals studied by finite-difference frequency-domain method." In INTERNATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF COMBUSTION AND PROCESSES IN EXTREME ENVIRONMENTS (COMPHYSCHEM’20-21) and VI INTERNATIONAL SUMMER SCHOOL “MODERN QUANTUM CHEMISTRY METHODS IN APPLICATIONS”. AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0031959.

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Reports on the topic "Quantum chemistry method (COSMO)"

1

Krieger, Joseph B. Application of the Optimized Effective Potential Method to Quantum Chemistry. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada411992.

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Krieger, Joseph B. Application of the Optimized Effective Potential Method to Quantum Chemistry. Defense Technical Information Center, 1997. http://dx.doi.org/10.21236/ada344400.

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