Results 31 to 40 of about 458,655 (311)
Molecules, 2023 A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved. The
Saeed Alshahrani +7 more
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Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction [PDF]
Physical Review B, 2006 A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under planewave basis.
Xiaofeng Qian, Ju Li, Xi Lin, Sidney Yip
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Molecules, 2022 Regiochemical aspects and the molecular mechanism of the [3 + 2] cycloaddition between nitrous oxide and conjugated nitroalkenes were evaluated on the basis of the wb97xd/6-311 + G(d) (PCM) computational study.
Ewa Dresler +2 more
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A molecular density functional theory approach to electron transfer reactions
Chemical Science, 2019 Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.
Guillaume Jeanmairet +4 more
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Machine learning electronic structure methods based on the one-electron reduced density matrix
Nature Communications, 2023 The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix.
Xuecheng Shao +3 more
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Electronic transport in metal-molecular nanoelectronic networks: A density functional theory study [PDF]
AIP Advances, 2019 Electronic transport properties of nanoscale networks composed of interconnected molecules/gold nanoclusters are examined via first-principles plane wave scattering density functional theory-based simulations. Au-molecular (benzene/alkanedithiol) junctions and networks, connected in linear chains and Y-, H- and ring-shaped networks were studied ...
Anusha Venkataraman +2 more
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Journal of Molecular Graphics and ModellingIn the present work, the electronic structure and stability of acyclic nitronic acids were studied. Depending on the different substituents, the analyzed compounds can be classified as pseudo(mono)radical or zwitterionic nitronic acids. ELF topological analysis of the electron density of nitronic acids containing in their structure EWG substituent ...
Agnieszka Kącka‐Zych
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Disorder and dephasing effect on electron transport through conjugated molecular wires in molecular junctions [PDF]
, 2012 Understanding electron transport processes in molecular wires connected between contacts is a central focus in the field of molecular electronics. Especially, the dephasing effect causing tunneling-to-hopping transition has great importance from both ...
Cuniberti, Gianaurelio +3 more
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Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
CHIMIA, 2007 Marcus theory of electron transfer is the quintessential example of a successful theory in physical chemistry. In this paper, we describe the theoretical approach we have adopted to compute key parameters in Marcus theory.
Joost VandeVondele +2 more
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Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study [PDF]
, 2017 Indexación: Scopus.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density
Aicha, Y.A. +7 more
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