Results 91 to 100 of about 11,353 (143)

On the Calculations of Electron Impact Ionization Cross-Sections for Selected Nucleosides and Deoxyribose Molecules. [PDF]

Molecules
Możejko P.
europepmc   +1 more source

The path to room-temperature superconductivity: A programmatic approach. [PDF]

Proc Natl Acad Sci U S A
Prasankumar RP, Julian M, Hutcheon M, Heil C, Deng L, Basov D, Chu CW, Comin R, Kim P, Meredig B, Pickard C, E Pickett W, Strobel T, Wolf S, Zurek E, Myhrvold N.   +15 more
europepmc   +1 more source

Fast and Interpretable Machine Learning Modeling of Atmospheric Molecular Clusters. [PDF]

J Phys Chem A
Seppäläinen L, Kubečka J, Elm J, Puolamäki KR.   +3 more
europepmc   +1 more source

Universal free-energy scaling of quantum efficiency controlled by acceptor end group strength in organic solar cells.

Laquai F, Karuthedath S, Liu W, Chaturvedi N, Paleti SHK, De Castro C, Hamsa A, Han J, Khan J, Kafourou P, Xu H, Firdaus Y, Sharma A, Althobaiti W, Villalva DR, Ramos N, Martin J, Heeney M, Baran D, Anthopoulos TD, Andrienko D, Gorenflot J, Luke J.   +22 more
europepmc   +1 more source

Some of the next articles are maybe not open access.

Related searches:

Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Proceedings of the Combustion Institute, 2021
Abstract As ketene is a crucial intermediate for the high-temperature combustion of oxygenated hydrocarbons in general, an in-depth understanding of its chemistry is a fundamental requirement for the kinetic modeling of bio-based fuels. To gain a profound insight into the decomposition of ketene and subsequent reaction pathways high level ab initio ...
Heiko Minwegen, Malte Döntgen, Yann Fenard, Philipp Morsch, Karl Alexander Heufer   +4 more
openaire   +1 more source

Computational Tests of Quantum Chemical Models for Excited and Ionized States of Molecules with Phosphorus and Sulfur Atoms

The Journal of Physical Chemistry A, 2014
Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy.
David K, Hahn, Krishans, RaghuVeer, J V, Ortiz   +2 more
openaire   +2 more sources

Modeling of the Reaction of Polyvinyl Alcohol with Water Using Semiempirical Quantum Chemical Methods of Computer Chemistry

Fibre Chemistry, 2001
Using the semiempirical PM3 quantum-chemical method, a model of the reaction of polyvinyl alcohol with water was constructed and the fundamental energy characteristics of the reaction were evaluated. The possibility of using computer modeling for studying the reaction of a plasticizer with polymer materials is demonstrated on the example of the ...
V. Yu. Gribanov, B. A. Izmailov, I. A. Abronin   +2 more
openaire   +1 more source

Computer-aided estimation of kinetic rate constant for degradation of volatile organic compounds by hydroxyl radical: An improved model using quantum chemical and norm descriptors

Chemical Engineering Science, 2022
Abstract The kinetic rate constant of volatile organic compounds (VOCs) degradation represents an important parameter, which is valuable for evaluating the degradation efficiency and ecological risk of pollutants. In this study, the multiple-linear-regression method using quantum chemical and norm descriptors is utilized to develop a room-temperature
Yajuan Shi, Jin-Jin Li, Qiang Wang, Qingzhu Jia, Fangyou Yan, Zheng-Hong Luo, Yin-Ning Zhou   +6 more
openaire   +1 more source

Computational Quantum Chemistry of Chemical Kinetic Modeling

Journal of Chemical Engineering & Process Technology, 2016
The earth orbiting the sun, the electron bonded to a proton in the hydrogen atom are both manifestations of particles in motion bound by an inverse-square force and both are governed by the principle of least action (of all the possible paths the particles may take between two points in space and time, they take those paths for which the time integral ...
openaire   +1 more source

Computational Tests of Quantum Chemical Models for Structures, Vibrational Frequencies, and Heats of Formation of Molecules with Phosphorus and Sulfur Atoms

The Journal of Physical Chemistry A, 2010
The Gaussian-n, complete basis set, and Weizmann-1 quantum chemical models for heats of formation are applied to a set of molecules with relevance to the combustion or pyrolysis of chemical warfare materials. Most of these models generate standard deviations from experiment that are less than 2 kcal/mol.
David K, Hahn, Krishans S, RaghuVeer, J V, Ortiz   +2 more
openaire   +2 more sources