Log in

Relevant bibliographies by topics / Quantum chemistry method (COSMO) / Journal articles

To see the other types of publications on this topic, follow the link: Quantum chemistry method (COSMO).

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

Author: Grafiati

Published: 17 May 2025

Last updated: 31 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Quantum chemistry method (COSMO).'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

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.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

3

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

4

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

5

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.

Full text

Abstract:

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.

APA, Harvard, Vancouver, ISO, and other styles

6

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

7

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

8

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

9

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

10

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.

Full text

Abstract:

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

APA, Harvard, Vancouver, ISO, and other styles

11

Eckert, Frank, and Andreas Klamt. "Fast solvent screening via quantum chemistry: COSMO-RS approach." AIChE Journal 48, no. 2 (2002): 369–85. http://dx.doi.org/10.1002/aic.690480220.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Sulimov, A. V., D. K. Kutov, I. S. Ilin, and V. B. Sulimov. "Docking with combined use of a force field and a quantum-chemical method." Biomeditsinskaya Khimiya 65, no. 2 (2019): 80–85. http://dx.doi.org/10.18097/pbmc20196502080.

Full text

Abstract:

The paper presents the results concerning the application of docking programs FLM to combined use of the MMFF94 force field and the semiempirical quantum-chemical method PM7 in the docking procedure. At the first step of this procedure a fairly wide range of low-energy minima of the protein-ligand complex is found in the frame of the MMFF94 force field using the FLM program. The energies of all these minima are recalculated using the PM7 method and the COSMO solvent continuum model at the second step. On the basis of these calculations the deepest minimum of the protein-ligand energy, calculat

APA, Harvard, Vancouver, ISO, and other styles

13

Fanfrlík, Jindřich, Jaroslav Rejnek, Michal Hanus, and Pavel Hobza. "Hydration Gibbs Energies of Nucleic Acid Bases Determined by Gibbs Energy Perturbation, Continuous and Hybrid Approaches." Collection of Czechoslovak Chemical Communications 70, no. 11 (2005): 1756–68. http://dx.doi.org/10.1135/cccc20051756.

Full text

Abstract:

The hydration Gibbs energies of adenine, cytosine, guanine, thymine, uracil and isoguanine are determined by the molecular dynamics-thermodynamic integration method (MD-TI) and using continuous COSMO and hybrid models. The role of solvents in the COSMO model is described by permittivity and by combining the permittivity and specific hydration of single water molecules placed on the energetically most probable position in the hybrid model. The hybrid model describes hydration similarly to the COSMO model; both the continuous methods are in good agreement with the MD-TI method. Differences are s

APA, Harvard, Vancouver, ISO, and other styles

14

Panayiotou, Costas. "Toward a COSMO equation-of-state model of fluids and their mixtures." Pure and Applied Chemistry 83, no. 6 (2011): 1221–42. http://dx.doi.org/10.1351/pac-con-10-08-14.

Full text

Abstract:

The basic objective of this work is the development of an approximate, yet coherent and consistent equation-of-state model of fluids, which will benefit from recent developments in the successful COnductor-like Screening MOdel (COSMO)-type group-contribution models with their quantum-mechanical description of fluids. The development is done within our recent non-random hydrogen-bonding (NRHB) equation-of-state framework. In contrast to NRHB, the new model will not need any new parameters for the strong specific interactions, such as hydrogen bonds, since they will be provided by its COSMO comp

APA, Harvard, Vancouver, ISO, and other styles

15

Endo, Satoshi. "Refinement and extension of COSMO-RS-trained fragment contribution models for predicting the partition properties of C10–20 chlorinated paraffin congeners." Environmental Science: Processes & Impacts 23, no. 6 (2021): 831–43. http://dx.doi.org/10.1039/d1em00123j.

Full text

Abstract:

New COSMO-RS-trained fragment contribution models provided quantum chemically based predictions for a range of chlorinated paraffin congener groups and mixtures regarding partition properties and their temperature dependence.

APA, Harvard, Vancouver, ISO, and other styles

16

Naito, Ryota, Noriyuki Yoshio, and Kentaro Otawara. "Development of Crystallization Processes Using the COSMO-RS Method." KAGAKU KOGAKU RONBUNSHU 44, no. 1 (2018): 50–53. http://dx.doi.org/10.1252/kakoronbunshu.44.50.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Gertig, Christoph, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, and Kai Leonhard. "CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry." Computers & Chemical Engineering 153 (October 2021): 107438. http://dx.doi.org/10.1016/j.compchemeng.2021.107438.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Zhao, Jinzheng, Guohui Zhou, Timing Fang, Shengzhe Ying, and Xiaomin Liu. "Screening ionic liquids for dissolving hemicellulose by COSMO-RS based on the selective model." RSC Advances 12, no. 26 (2022): 16517–29. http://dx.doi.org/10.1039/d2ra02001g.

Full text

Abstract:

Thousands of ILs with the potential to efficiently dissolve hemicellulose were screened by COSMO-RS, and the best model of hemicellulose was constructed and verified. This screening method will play an important role in sustainable development.

APA, Harvard, Vancouver, ISO, and other styles

19

Shah, Mitesh R., and Ganapati D. Yadav. "Prediction of Liquid–Liquid Equilibria for Biofuel Applications by Quantum Chemical Calculations Using the Cosmo-SAC Method." Industrial & Engineering Chemistry Research 50, no. 23 (2011): 13066–75. http://dx.doi.org/10.1021/ie201454m.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Hernández-Bravo, R., R. Oviedo-Roa, J. M. Martínez-Magadán, H. Aguilar-Cisneros, and J. M. Domínguez-Esquivel. "H2 Solubility in Hydrocarbons Calculated by the COSMO-RS Method." Industrial & Engineering Chemistry Research 58, no. 27 (2019): 12361–68. http://dx.doi.org/10.1021/acs.iecr.9b01845.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Panayiotou, Costas. "Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors." Liquids 4, no. 4 (2024): 663–88. http://dx.doi.org/10.3390/liquids4040037.

Full text

Abstract:

A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models. This reformulation permits the extraction of valuable information on intermolecular interactions and its transfer in other LFER-type models, in acidity/basicity scales, or even in equation-of-state models. New molecular descriptors of electrostatic interactions are derived from the distribution of molecular surface charges obtained from COSMO-type quantum chemical calculations. The widely used and very successful Abraha

APA, Harvard, Vancouver, ISO, and other styles

22

Arlt, W. "Buchbesprechung: COSMO-RS – From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design. Von A. Klamt." Chemie Ingenieur Technik 79, no. 1-2 (2007): 171. http://dx.doi.org/10.1002/cite.200790005.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Wang, Xiaokang, Yuanyuan Cui, Yingying Song, et al. "Studies on the Prediction and Extraction of Methanol and Dimethyl Carbonate by Hydroxyl Ammonium Ionic Liquids." Molecules 28, no. 5 (2023): 2312. http://dx.doi.org/10.3390/molecules28052312.

Full text

Abstract:

The separation of dimethyl carbonate (DMC) and methanol is of great significance in industry. In this study, ionic liquids (ILs) were employed as extractants for the efficient separation of methanol from DMC. Using the COSMO-RS model, the extraction performance of ILs consisting of 22 anions and 15 cations was calculated, and the results showed that the extraction performance of ILs with hydroxylamine as the cation was much better. The extraction mechanism of these functionalized ILs was analyzed by molecular interaction and the σ-profile method. The results showed that the hydrogen bonding en

APA, Harvard, Vancouver, ISO, and other styles

24

Güzel, Gündüz, and Xuebing Xu. "Phase equilibria (LLE and VLE) of refining operations for enzymatic biodiesel production via quantum mechanical COSMO-RS method." AIChE Journal 58, no. 11 (2012): 3504–16. http://dx.doi.org/10.1002/aic.13731.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Sherwood, James, Joe Granelli, Con R. McElroy, and James H. Clark. "A Method of Calculating the Kamlet–Abboud–Taft Solvatochromic Parameters Using COSMO-RS." Molecules 24, no. 12 (2019): 2209. http://dx.doi.org/10.3390/molecules24122209.

Full text

Abstract:

There is demand for safer and bio-based solvents, brought on by legislation and sustainability objectives. The prediction of physical properties is highly desirable to help design new molecules. Here we present an in silico approach to obtain calculated Kamlet–Abboud–Taft solvatochromic parameters using virtual experiments. The tautomerisation equilibrium of methyl acetoacetate and dimedone was calculated in different solvents with COSMO-RS theory and converted into estimates of solvent dipolarity and hydrogen bond accepting ability, respectively. Hydrogen bond donating ability was calculated

APA, Harvard, Vancouver, ISO, and other styles

26

Gertig, Christoph, Leif Kröger, Lorenz Fleitmann, Jan Scheffczyk, André Bardow, and Kai Leonhard. "Rx-COSMO-CAMD: Computer-Aided Molecular Design of Reaction Solvents Based on Predictive Kinetics from Quantum Chemistry." Industrial & Engineering Chemistry Research 58, no. 51 (2019): 22835–46. http://dx.doi.org/10.1021/acs.iecr.9b03232.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Tshepelevitsh, Sofja, Merit Oss, Astrid Pung, and Ivo Leito. "Evaluating the COSMO-RS Method for Modeling Hydrogen Bonding in Solution." ChemPhysChem 14, no. 9 (2013): 1909–19. http://dx.doi.org/10.1002/cphc.201300186.

Full text

APA, Harvard, Vancouver, ISO, and other styles

28

Kazakova, O. O. "Quantum-chemical investigation of interactions in supramolecular systems: cholesterol - bile acids - silica in aqueous solutions." Surface 13(28) (December 30, 2021): 39–46. http://dx.doi.org/10.15407/surface.2021.13.039.

Full text

Abstract:

Hypercholesterolemia significantly increases the risk of myocardial infarction associated with COVID-19. Along with pharmacological treatment, the possibility of the excretion of excess cholesterol from an organism by adsorption is also of great interest. The interaction of cholesterol with the surface of partially hydrophobized silica in aqueous solutions of bile acids was investigated by the PM7 method using the COSMO (COnductor-like Screening MOdel) solvation model. The distribution of electrostatic and hydrophobic potentials of molecules and complexes was calculated. The values of free Gib

APA, Harvard, Vancouver, ISO, and other styles

29

Peng, Daili, and Francesco Picchioni. "Prediction of toxicity of Ionic Liquids based on GC-COSMO method." Journal of Hazardous Materials 398 (November 2020): 122964. http://dx.doi.org/10.1016/j.jhazmat.2020.122964.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Kazakova, O. O., N. O. Lipkovska, and V. M. Barvinchenko. "Spectral and quantum-chemical investigation of interactions in supra-molecular systems: cucumin - decametoxin - silica in aqueous solutions." SURFACE 14(29) (December 30, 2022): 221–30. http://dx.doi.org/10.15407/surface.2022.14.221.

Full text

Abstract:

The peculiarities of the interaction in the supramolecular system: the natural hydrophobic polyphenol curcumin - the antiseptic cationic surface-active substance decamethoxin - highly dispersed silica was revealed by the spectrophotometric method. It was established that significant changes in the spectral characteristics of curcumin in aqueous solutions and on the surface of the sorbent depend on the concentration of this cationic surfactant, which can exist in the solution in the form of monomers, associates, and micelles. The PM7 method and the COSMO solvation model, implemented in the MOPA

APA, Harvard, Vancouver, ISO, and other styles

31

Park, Yea-Rok, and Bong-Seop Lee. "Solubility of Gallic Acid in Single and Mixed Solvents." Separations 11, no. 1 (2024): 36. http://dx.doi.org/10.3390/separations11010036.

Full text

Abstract:

Gallic acid, known for its biological activity contributing to human health, including antioxidant, anti-inflammatory, anticancer, and antimutagenic properties, was the focus of this study. The solubility of gallic acid was experimentally measured in pure and mixed solvents of water, ethanol, and acetic acid and predicted using the COSMO-SAC model and the Hansen solubility parameter. The Hansen solubility parameter method predicted a higher solubility of gallic acid in pure water than in pure ethanol, and in a mixed solvent, it predicted the maximum solubility at 80% water content, showing dif

APA, Harvard, Vancouver, ISO, and other styles

32

Baira, Kaouther, Ali Ounissi, Hafida Merouani, et al. "Multitask Quantum Study of the Curcumin-Based Complex Physicochemical and Biological Properties." International Journal of Molecular Sciences 23, no. 5 (2022): 2832. http://dx.doi.org/10.3390/ijms23052832.

Full text

Abstract:

Density functional theory (DFT), time-dependent density functional theory (TDDFT), quantum theory of atoms in molecules (QTAIM), and extended transition state natural orbitals for chemical valence (ETS-NOCV) have all been used to investigate the physicochemical and biological properties of curcumin and three complexes, i.e., Cur-M (M = Ni, Cu, and Mg). Based on DFT calculations, the enolic form (Cur-Enol) is more stable than the anti-diketone form (Cur-Anti diketone) favored for complexation. This enolic form stability was explained by the presence of three intramolecular hydrogen bonds accord

APA, Harvard, Vancouver, ISO, and other styles

33

Phillips, Kathy L., Dominic M. Di Toro, and Stanley I. Sandler. "Prediction of Soil Sorption Coefficients using Model Molecular Structures for Organic Matter and the Quantum Mechanical COSMO-SAC Model." Environmental Science & Technology 45, no. 3 (2011): 1021–27. http://dx.doi.org/10.1021/es102760x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Gertig, Christoph, Lorenz Fleitmann, Johannes Schilling, Kai Leonhard, and André Bardow. "Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry." Chemie Ingenieur Technik 92, no. 10 (2020): 1489–500. http://dx.doi.org/10.1002/cite.202000112.

Full text

APA, Harvard, Vancouver, ISO, and other styles

35

Mawhinney, Robert C., Heidi M. Muchall, and Jean Lessard. "A theoretical analysis of the conformational behaviour of substituted methylenecyclohexanes." Canadian Journal of Chemistry 81, no. 10 (2003): 1101–7. http://dx.doi.org/10.1139/v03-137.

Full text

Abstract:

The use of the PBE0 hybrid density functional theory method in conjunction with the COSMO solvation model allowed us to reproduce, both qualitatively and quantitatively, the experimentally observed conformational compositions of 2-substituted and 2,7-disubstituted methylenecyclohexanes. An analysis revealed several different interactions that influence the overall equilibrium. It was found that the endo (general) anomeric effect plays a significant role in the equilibrium and that the "unsaturation effect" possibly comprises two effects.Key words: conformational analysis, methylenecyclohexanes

APA, Harvard, Vancouver, ISO, and other styles

36

Kang, Sung Shin, Jonghwi Lee, and Jeong Won Kang. "An extended COSMO-SAC method for the prediction of carboxylic acid solubility." Fluid Phase Equilibria 521 (October 2020): 112673. http://dx.doi.org/10.1016/j.fluid.2020.112673.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Pye, Cory C., Tom Ziegler, Erik van Lenthe, and Jaap N. Louwen. "An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents." Canadian Journal of Chemistry 87, no. 7 (2009): 790–97. http://dx.doi.org/10.1139/v09-008.

Full text

Abstract:

The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the m

APA, Harvard, Vancouver, ISO, and other styles

38

Voityuk, Alexander A., and Sergei F. Vyboishchikov. "A simple COSMO-based method for calculation of hydration energies of neutral molecules." Physical Chemistry Chemical Physics 21, no. 34 (2019): 18706–13. http://dx.doi.org/10.1039/c9cp03010g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Hellweg, Arnim, and Frank Eckert. "Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO‐RS." AIChE Journal 63, no. 9 (2017): 3944–54. http://dx.doi.org/10.1002/aic.15716.

Full text

APA, Harvard, Vancouver, ISO, and other styles

40

Oferkin, Igor V., Ekaterina V. Katkova, Alexey V. Sulimov, et al. "Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy Minima." Advances in Bioinformatics 2015 (November 26, 2015): 1–12. http://dx.doi.org/10.1155/2015/126858.

Full text

Abstract:

The adequate choice of the docking target function impacts the accuracy of the ligand positioning as well as the accuracy of the protein-ligand binding energy calculation. To evaluate a docking target function we compared positions of its minima with the experimentally known pose of the ligand in the protein active site. We evaluated five docking target functions based on either the MMFF94 force field or the PM7 quantum-chemical method with or without implicit solvent models: PCM, COSMO, and SGB. Each function was tested on the same set of 16 protein-ligand complexes. For exhaustive low-energy

APA, Harvard, Vancouver, ISO, and other styles

41

Qin, Yanmin, Xiaopeng Chen, Linlin Wang та ін. "Experimental Determination and Computational Prediction of Dehydroabietic Acid Solubility in (−)-α-Pinene + (−)-β-Caryophyllene + P-Cymene System". Molecules 27, № 4 (2022): 1220. http://dx.doi.org/10.3390/molecules27041220.

Full text

Abstract:

The solubility of dehydroabietic acid in (−)-α-pinene, p-cymene, (−)-β-caryophyllene, (−)-α-pinene + p-cymene, (−)-β-caryophyllene + p-cymene and (−)-α-pinene + (−)-β-caryophyllene were determined using the laser monitoring method at atmospheric pressure. The solubility of dehydroabietic acid was positively correlated with temperature from 295.15 to 339.46 K. (−)-α-pinene, p-cymene, and (−)-β-caryophyllene were found to be suitable for the solubilization of dehydroabietic acid. In addition, the non-random two liquid (NRTL), universal quasi-chemical (UNIQUAC), modified Apelblat, modified Wilson

APA, Harvard, Vancouver, ISO, and other styles

42

Rayne, Sierra. "Comment on “Prediction of Soil Sorption Coefficients Using Model Molecular Structures for Organic Matter and the Quantum Mechanical COSMO-SAC Model”." Environmental Science & Technology 47, no. 12 (2013): 6711–12. http://dx.doi.org/10.1021/es401135s.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Liu (Liu Fan), Frank. "The extremum method in quantum chemistry." Journal of Molecular Structure: THEOCHEM 226, no. 3-4 (1991): 197–209. http://dx.doi.org/10.1016/0166-1280(91)85002-o.

Full text

APA, Harvard, Vancouver, ISO, and other styles

44

Liu(Liu Fan), Frank. "The extremum method in quantum chemistry." Journal of Molecular Structure: THEOCHEM 230 (May 1991): 47–65. http://dx.doi.org/10.1016/0166-1280(91)85171-3.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Arrazola, Juan Miguel, Olivia Di Matteo, Nicolás Quesada, Soran Jahangiri, Alain Delgado, and Nathan Killoran. "Universal quantum circuits for quantum chemistry." Quantum 6 (June 20, 2022): 742. http://dx.doi.org/10.22331/q-2022-06-20-742.

Full text

Abstract:

Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry. In this work, we show that controlled single-excitation gates in the form of Givens rotations are universal for particle-conserving unitaries. Single-excitation gates describe an arbitrary U(2) rotation on the two-qubit subspace spanned by the states |01&#x27E9;,|10&#x27E9;, while leaving other states unchanged – a transformation that is analogous to a single-qubit rotation on a d

APA, Harvard, Vancouver, ISO, and other styles

46

Shikano, Yutaka, Hiroshi C. Watanabe, Ken M. Nakanishi, and Yu-ya Ohnishi. "Post-Hartree–Fock method in quantum chemistry for quantum computer." European Physical Journal Special Topics 230, no. 4 (2021): 1037–51. http://dx.doi.org/10.1140/epjs/s11734-021-00087-z.

Full text

APA, Harvard, Vancouver, ISO, and other styles

47

Li, Xinxin, Hongshuai Gao, Le Zhou, and Yi Nie. "Screening Ionic Liquids by the COSMO-RS Method for the Preparation of Antibacterial Cellulose Fibers." ACS Sustainable Chemistry & Engineering 9, no. 46 (2021): 15525–36. http://dx.doi.org/10.1021/acssuschemeng.1c05230.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

Phillips, Kathy L., and Dominic M. Di Toro. "Response to Comment on “Prediction of Soil Sorption Coefficients Using Model Molecular Structures for Organic Matter and the Quantum Mechanical COSMO-SAC Model”." Environmental Science & Technology 47, no. 12 (2013): 6713–14. http://dx.doi.org/10.1021/es402076b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Fast, Patton L., José C. Corchado, María L. Sánchez, and Donald G. Truhlar. "Multi-Coefficient Correlation Method for Quantum Chemistry." Journal of Physical Chemistry A 103, no. 26 (1999): 5129–36. http://dx.doi.org/10.1021/jp9903460.

Full text

APA, Harvard, Vancouver, ISO, and other styles

50

Luo, Jun, Zhen Zhao, Chia-Liang Lin, and T. E. Simos. "Phase fitted method for quantum chemistry problems." Journal of Mathematical Chemistry 58, no. 7 (2020): 1313–36. http://dx.doi.org/10.1007/s10910-020-01131-4.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!