Results 131 to 140 of about 11,792 (181)

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

Molecules
Możejko P.
europepmc   +1 more source

Generative modeling enables molecular structure retrieval from Coulomb explosion imaging. [PDF]

Nat Commun
Li X, Jahnke T, Boll R, Han J, Xu M, Meyer M, Piancastelli MN, Rolles D, Rudenko A, Trinter F, Wolf TJA, Thayer JB, Cryan JP, Ermon S, Ho PJ.   +14 more
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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
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A review of recent advances in generative artificial intelligence models for biomolecular sciences. [PDF]

Acta Pharm Sin B
Jiang J, Li D, Wang G, Hayes N, Shi Y, Qiu H, Zhang B, Zhou T, Wei GW.   +8 more
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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

Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling

Chemical Reviews, 2019
© 2019 American Chemical Society.Until recently, computational tools were mainly used to explain chemical reactions after experimental results were obtained.
Seihwan Ahn, Mannkyu Hong, Mahesh Sundararajan   +2 more
exaly   +1 more source

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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
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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
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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
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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
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