Results 41 to 50 of about 11,852,044 (174)
Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces [PDF]
The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle.
Amin, Alibakhshi, Lars V., Schäfer
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Nonthermal phase transitions in semiconductors induced by a femtosecond extreme ultraviolet laser pulse [PDF]
, 2013 Part of Focus on High Energy Density Physics. In this paper, we present a novel theoretical approach, which allows the study of nonequilibrium dynamics of both electrons and atoms/ions within free-electron laser excited semiconductors at femtosecond time
Jeschke, H. O. +3 more
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Organic & Biomolecular Chemistry, 2017 The zw -type 32CA reactions of nitrones with ketenes are controlled by the nucleophilic character of the nitrone and the electrophilic character of the ketene. They are chemo- and regio-selective and the use of electrophilic ketenes changes the mechanism from one-step to two-step.
Mar Ríos-Gutiérrez +4 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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Ring closing reaction in diarylethene captured by femtosecond electron crystallography [PDF]
, 2013 The photoinduced ring closing reaction in diarylethene, which serves as a modelsystem for understanding reactive crossings through conical intersections, was directly observed with atomic resolution using femtosecond electron diffraction.
Liu, Lai Chung +15 more
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Molecules, 2019 Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells.
Tomás Delgado-Montiel +3 more
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The electron density: experimental determination and theoretical analysis [PDF]
, 1997 Two related lines of research in experimental electron density determination are reported in this thesis. In the first case, the well-proven and popular multipole modeling technique is applied to three high resolution, single-crystal X-ray diffraction ...
Smith, Gary Thomas
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, 2011 Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing SubstituentAttaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective ...
Wen, Shu-Hao +8 more
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Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
Applied Sciences, 2018 Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole ...
Qian Liu +5 more
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Ergo: An open-source program for linear-scaling electronic structure calculations
SoftwareX, 2018 Ergo is a C++ program for all-electron Hartree–Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets. The program uses algorithms for which the computational cost increases linearly with system size for ...
Elias Rudberg +3 more
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