Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids. [PDF]
Top Curr Chem (Cham), 2017 Hydrogen bonding (H-bonding) is an important and very general phenomenon. H-bonding is part of the basis of life in DNA, key in controlling the properties of water and ice, and critical to modern applications such as crystal engineering, catalysis ...
Hunt PA.
europepmc +8 more sources
Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems. [PDF]
Chem Rev, 2019 Multichromophoric biosystems represent a broad family with very diverse members, ranging from light-harvesting pigment–protein complexes to nucleic acids.
Segatta F +3 more
europepmc +2 more sources
Quantum chemical modeling of molecules under pressure [PDF]
International Journal of Quantum Chemistry, 2020 Pressure can be used to initiate a plethora of intriguing transformations and chemical reactions. During the past 10 years or so, several quantum chemical methods have been developed that describe the structural and electronic changes in molecules under ...
T. Stauch
semanticscholar +2 more sources
Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis. [PDF]
ChemSusChem, 2017 AbstractThe design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous transition‐metal complexes capable of mediating water oxidation. To improve the efficiency of the
Rong-zhen Liao, P. Siegbahn
semanticscholar +3 more sources
QUANTUM-CHEMICAL MODELING BI CLUSTERS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2011 In this paper results of calculations by quantum-chemical methods of structure and power parameters of nanoclusters of bismuth Bi8, Bi18, Bi50, Bi98, Bi162 are presented.
E.N. Gribanov +2 more
doaj +1 more source
Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology [PDF]
ACS Catalysis, 2020 The computational study of enantioselective reactions is a challenging task that requires high accuracy, as very small energy differences have to be reproduced.
X. Sheng +3 more
semanticscholar +2 more sources
A quantum chemical dataset of interacting molecular pairs for chemical reaction studies [PDF]
Journal of CheminformaticsUnderstanding molecular interactions beyond single-molecule properties is critical for studying real-world chemical systems. Quantum chemical calculations of molecule–molecule interactions are computationally demanding, making large, publicly available ...
Seunghun Jang, Gyoung S. Na
doaj +2 more sources
QUANTUM-CHEMICAL MODELING OF BISMUTH’S HYDROGENATED CLUSTERS [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2013 The paper presents the results of calculations of structure and energy parameters of BinHm nanoclusters by quantum-chemical methods.
E.N. Gribanov +2 more
doaj +1 more source
Quantum-chemical modeling of free-radical polymerization
Macromolecular Theory and Simulations, 2009 AbstractThis article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current ‘best‐practice’ methodology for obtaining chemically accurate calculations. The scope and limitations of computational chemistry for this field are also discussed, and some of its ...
M. Coote
semanticscholar +3 more sources
Zeolite Heulandite Modified with N,N′-bis(3-Triethoxysilylpropyl)thiourea—Adsorption of Ni(II) and Cu(II) Ions: A Quantum Chemical Insight into the Mechanism [PDF]
MoleculesA new sorption material (GS) was obtained by the modification of heulandite zeolite (G) with N,N′-bis-(3-triethoxysilylpropyl)thiocarbamide (S). The composition, structure, and surface morphology of the GS material were confirmed using elemental analysis,
Elena G. Filatova +9 more
doaj +2 more sources