Results 31 to 40 of about 11,792 (181)

Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

, 2018
Quantum chemical molecular modeling has become a standard tool in organometallic chemistry. In particular, density functional theory calculations are now indispensable for investigating the mechanism of even complex reactions and deliver precise energies
Jiyong Park, Hong Ki Kim (1552081), Ho Ryu (5592965), Mu-Hyun Baik (1466125), Hong Ki Kim, Ji Young Park, Seoung-Tae Kim, Mu-Hyun Baik, Jiyong Park (260288), Ji Young Park (310517), Ho Ryu, Seoung-Tae Kim (3608714)   +11 more
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Computer quantum-chemical simulation of the interaction of calcium carbonate with biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the interaction of calcium carbonate with biopolymers (chitosan, hydroxyethylcellulose, hyaluronic acid) was carried out.
M. A. Pirogov, A. V. Blinov, I. M. Shevchenko, M. A. Yasnaya, A. A. Gvozdenko, A. B. Golik, Z. A. Rehman   +6 more
doaj   +1 more source

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules [PDF]

, 2014
We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values.
van Mourik, Tanja, James L. McDonagh, Tanja van Mourik (473039), De Ferrari, Luna; id_orcid, McDonagh, James L, Neetika Nath, John B. O. Mitchell, Neetika Nath (569834), De Ferrari, Luna, Luna De Ferrari (1312536), John B. O. Mitchell (22057), McDonagh, James, James L. McDonagh (1312533), Luna De Ferrari, Tanja van Mourik, Mitchell, John B O, Nath, Neetika, Mitchell, John B. O.   +17 more
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Molecular modeling for physical property prediction [PDF]

, 2006
Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design.
Joulia, Xavier, Gerbaud, Vincent
core  

Simulations of proton transfer processes using reactive force fields [PDF]

, 2006
Within this thesis we presented the development of reactive force fields that are ca- pable to describe the dynamics of proton and hydrogen atom transfer processes.
Lammers, Sven
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Calculating energy derivatives for quantum chemistry on a quantum computer

, 2019
Modeling chemical reactions and complicated molecular systems has been proposed as the “killer application” of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential toward this end, allowing for geometry
Senjean, Bruno, DiCarlo, Leonardo, Senjean, B., Visscher, Lucas, Visscher, Lucas; id_orcid, O’Brien, Thomas E., Sagastizabal, R., Sagastizabal, Ramiro, Bonet-Monroig, Xavier, DiCarlo, L., O’brien, Thomas, Bonet Monroig, X., Dutkiewicz, A., Dutkiewicz, Alicja, Buda, Francesco, Buda, F., Visscher, L., O'Brien, T.E.   +17 more
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Article Establishment of the structure of hydrate-solvate complexes of iodine extracted from model aqueous solutions in the system I2 – NaCl – Н2О – tributylphosphate /isooctane [PDF]

Известия Саратовского университета. Новая серия: Серия Химия. Биология. Экология
The equilibrium parameters of the extraction of iodine from aqueous model solutions of various compositions have been determined and the infl uence of the background mineralization of the raffi nate has been revealed.
ponomareva, polina Александровна, Peshkov, Sergey Алексеевич   +1 more
doaj   +1 more source

Quantum Chemical Modeling of Three-Component System Cisplatin–Fullerenol–Quinine: HF-3c Quantum Chemical Modeling [PDF]

This study investigates rational approaches to the targeted delivery of chemotherapeutic drugs, with a focus on cisplatin, and explores methods to enhance their cytotoxic effects.
Potkin, V. I., Kuten, S. A., Pivovarchik, T. S., Styopin, S. G., Bezyazychnaya, T. V., Mukusheva, G. K., Akishina, E. A., Soldatov, A. G., Migas, D. B., Aliyeva, M. R., Nizovtsev, A. P., Kulchitsky, V. A., Babichev, L. F., Dikusar, E. A., Ermak, D. V., Pushkarchuk, A. L., Kilin, S. Ya.   +16 more
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Ultracold Molecules: The Effect of Electromagnetic Fields [PDF]

, 2010
There is great interest within the physics and chemistry communities in the properties of ultracold molecules. Electromagnetic fields can be used to create, trap, and modify the collisional dynamics of ultracold molecules, and thus the properties of ...
Wallis, Alisdair Owen Garnett, WALLIS, ALISDAIR,OWEN,GARNETT   +1 more
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Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors [PDF]

, 2014
Fracture is one of the most challenging ‘multi-scale’ problems to model: since crack propagation is driven by the concentration of a long-range stress field at an atomically sharp crack tip, an accurate description of the chemical processes occurring in ...
De Vita, Alessandro, Peralta, Giovanni, Li, Zhenwei, Kermode, James, Kermode, James R.   +4 more
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