Results 11 to 20 of about 71,384 (267)

Autonomy and Automation. Computational modeling, reduction, and explanation in quantum chemistry [PDF]

, 2014
This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab initio methods in quantum chemistry will be investigated to draw two lessons from the analysis ...
Lenhard, Johannes
core   +1 more source

Theoretical studies of a hydrogen abstraction tool for nanotechnology [PDF]

, 1991
In the design of a nanoscale, site-specific hydrogen abstraction tool, the authors suggest the use of an alkynyl radical tip. Using ab initio quantum-chemistry techniques including electron correlation they model the abstraction of hydrogen from ...
Goddard, William A., III, Merkle, Ralph C., Musgrave, Charles B., Perry, Jason K.   +3 more
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Determinação da estrutura molecular do ciclooctano por métodos ab initio e difração de elétrons na fase gasosa Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

Química Nova, 2000
The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and ...
Wagner B. De Almeida
doaj   +1 more source

Theoretical Investigation of Geometries and Bonding of Indium Hydrides in the In₂H_x and In₃H_y (x = 0–4,6; y = 0–5) Series

Molecules, 2022
Boron hydrides have been an object of intensive theoretical and experimental investigation for many decades due to their unusual and somewhat unique bonding patterns.
Anton S. Pozdeev, Pavel Rublev, Steve Scheiner, Alexander I. Boldyrev   +3 more
doaj   +1 more source

Study of surfaces and interfaces using quantum chemistry techniques [PDF]

, 1979
There are a number of difficulties in elucidating the microscopic details of the electronic states at surfaces and interfaces. The first step should be to determine the structure at the surface or interface, but this is difficult experimentally even for ...
Goddard, William A., III, McGill, T. C.
core   +1 more source

Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal [PDF]

, 2018
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately ...
Agapito, Luis A., Bernardi, Marco, Lee, Nien-En, Zhou, Jin-Jian   +3 more
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Quantum similarity of isosteres coordinate versus momentum space and influence of alignment [PDF]

, 2010
: Molecular quantum similarity was studied for a set of peptide isosteres analyzed before by Boon et al. (Chem. Phys. Lett., 1998, 295 122). Overlap and Coulomb similarity measures in coordinate space were calculated using the TGSA (Topo-Geometrical ...
Arias, Andersson, Bultinck, Patrick, Van Alsenoy, Christian, Vandenbussche, Jelle, Vivas-Reyes, Ricardo   +4 more
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Vibrational Energy Transfer in CO+N₂ Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients

Molecules, 2021
Knowledge of energy exchange rate constants in inelastic collisions is critically required for accurate characterization and simulation of several processes in gaseous environments, including planetary atmospheres, plasma, combustion, etc.
Qizhen Hong, Massimiliano Bartolomei, Cecilia Coletti, Andrea Lombardi, Quanhua Sun, Fernando Pirani   +5 more
doaj   +1 more source

Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers [PDF]

, 2015
A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures.
Bogdanov, Nikolay A., Brink, Jeroen van den, Büchner, Bernd, Hozoi, Liviu, Kataev, Vladislav, Katukuri, Vamshi M., Romhányi, Judit, Yushankhai, Viktor   +7 more
core   +2 more sources

Numerical methods in understanding reaction pathways NOx oxidation

Budownictwo i Architektura, 2016
Different quantum chemical models were applied in energetic analysis of process of oxidation of NO and NO2 through reaction with ozone generated by non-thermal equilibrium (low temperature), atmospheric pressure plasma.
Justyna Jaroszyńska-Wolińska, Szymon Malinowski   +1 more
doaj   +1 more source