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检索条件"主题词=Ab-initio methods"
95 条 记 录,以下是1-10 订阅
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Computational study of molecular geometries, and vibrational characteristics of two liquid crystalline disubstituted biphenylcyclohexanes using ab-initio methods
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MOLECULAR CRYSTALS AND LIQUID CRYSTALS 2019年 第1期682卷 27-43页
作者: Prasad, Seema Ojha, Durga P. Sambalpur Univ Sch Phys Sambalpur 768019 Odisha India
The present article deals with computational study of molecular geometries, electronic properties, and vibrational characteristics using the density functional theory (DFT) and Hartree-Fock methods supplemented with b... 详细信息
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Acetalization of 2-Hydroxybenzaldehyde mechanism using halogen acid catalysts based on ab initio methods
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AIP Conference Proceedings 2017年 第1期1904卷 020012-020012页
作者: Muhammad Yusuf Destria Roza Ahmad Kamil Nasution Department of Chemistry State University of Medan Jl. Willem Iskandar Psr V Medan Indonesia
The computational calculation was performed on the acetalization of 2-hydroxybenzaldehyde by using ab initio method. ab initio method is derived directly from theoretical principles with no inclusion of experimental d... 详细信息
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Theoretical calculation of the adiabatic electron affinities of the monosubstituted benzaldehyde derivatives
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JOURNAL OF KING SAUD UNIVERSITY SCIENCE 2023年 第5期35卷
作者: Safi, Zaki S. Wazzan, Nuha Al Azhar Univ Gaza Fac Sci Dept Chem POB 1277 Gaza Palestine King Abdulaziz Univ Fac Sci Chem Dept POB 4280 Jeddah 21589 Saudi Arabia
In the current study, several computational models were examined to calculate accurate adiabatic electron affinity (AEA) of twelve m- and p-monosubstituted benzaldehyde derivatives. The examined models are as follows:... 详细信息
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Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective
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JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 2022年 257卷
作者: Marini, Andrea Perfetto, Enrico Stefanucci, Gianluca CNR Ist Struttura Mat Via Salaria Km 29-3 I-00016 Monterotondo Italy CNR Div Ultrafast Proc Mat FLASHit Via Salaria Km 29-3 I-00016 Monterotondo Italy European Theoret Spect Facil ETSF Donostia An Sebastian Spain Univ Roma Tor Vergata Dipartimento Fis Via Ric Sci 1 I-00133 Rome Italy INFN Sez Roma Tor Vergata Via Ric Sci 1 I-00133 Rome Italy
Coherence and de-coherence are the most fundamental steps that follow the initial photo-excitation occurring in typical pump-and-probe experiments. Indeed, the initial external laser pulse transfers coherence to the s... 详细信息
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Electronic structure of reduced CeO2(111) surfaces interacting with hydrogen as revealed through electron energy loss spectroscopy in comparison with theoretical investigations
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JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 2022年 第0期257卷
作者: Paier, Joachim Nelin, Connie J. Bagus, Paul S. Plucienik, Agata Kuhlenbeck, Helmut Freund, Hans-Joachim Humboldt Univ Inst Chem Unter Linden 6 D-10099 Berlin Germany 6008 Maurys Trail Austin TX 78730 USA Univ North Texas Dept Chem Denton TX 76203 USA Gesellschaft Fritz Haber Inst Max Planck Faradayweg 4-6 D-14195 Berlin Germany
Based on both, ab-initio cluster calculations as well as periodic density functional based loss function calculations, we have assigned the origins of the valence electron excitation regime in electron energy loss spe... 详细信息
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Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches
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JOURNAL OF COMPUTATIONAL CHEMISTRY 2022年 第11期43卷 746-756页
作者: Gallmetzer, Hans Georg Hofer, Thomas S. Univ Innsbruck Ctr Chem & Biomed Inst Gen Inorgan & Theoret Chem Theoret Chem Div Innrain 80-82 A-6020 Innsbruck Austria
Optimized link bond parameters for the C-alpha-C-beta bond of 22 different capped amino acid model systems have been determined at SCC DFTB/mio (self-consistent charge density functional tight-binding), SCC DFTB/3ob a... 详细信息
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Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
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ADVANCES IN PHYSICS-X 2022年 第1期7卷 Article: 2095925页
作者: Caruso, Fabio Novko, Dino Christian Albrechts Univ Kiel Inst Theoret Phys & Astrophys Kiel Germany Inst Phys Zagreb Croatia
The advent of pump-probe spectroscopy techniques paved the way to the exploration of ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption of a pump pulse and the initial electr... 详细信息
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A generalized hybrid scheme for multireference methods
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JOURNAL OF CHEMICAL PHYSICS 2021年 第20期155卷 204106-204106页
作者: Waigum, A. Black, J. A. Kohn, A. Univ Stuttgart Inst Theoret Chem Pfaffenwaldring 55 D-70569 Stuttgart Germany
A generalization of the hybrid scheme for multireference methods as recently put forward by Saitow and Yanai [J. Chem. Phys. 152, 114111 (2020)] is presented. The hybrid methods are constructed by defining internal an... 详细信息
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Ultrafast stimulated resonance Raman signatures of lithium polysulfides for shuttling effect characterization: An ab initio study
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JOURNAL OF CHEMICAL PHYSICS 2021年 第17期155卷 174301-174301页
作者: Ren, Hao Wang, Zhengjie Guo, Sibei Guo, Wenyue Tian, Guangjun Tian, Baoling China Univ Petr East China Sch Mat Sci & Engn Qingdao 266580 Shandong Peoples R China Yanshan Univ Sch Sci Key Lab Microstruct Mat Phys Hebei Prov Qinhuangdao 066004 Hebei Peoples R China Qingdao Agr Univ Coll Chem & Pharmaceut Sci Qingdao 266109 Shandong Peoples R China
The shuttling effect is a crucial obstacle to the practical deployment of lithium sulfur batteries (LSBs). This can be ascribed to the generation of lithium polysulfide (LiPS) redox intermediates that are soluble in t... 详细信息
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Inhibition of steel corrosion with imidazolium-based compounds - Experimental and theoretical study
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CORROSION SCIENCE 2021年 191卷 109716-109716页
作者: Legut, Dominik Kadzielawa, Andrzej Piotr Panek, Petr Markova, Kristyna Vanova, Petra Konecna, Katerina Langova, Sarka VSB Tech Univ Ostrava IT4Innovat 17 Listopadu 2172-15 Ostrava 70800 Czech Republic Uniwersytet Jagiellonski Instyut Fizyki Teoretycznej Ul Lojasiewicza 11 PL-30348 Krakow Poland VSB Tech Univ Ostrava Fac Mat Sci & Technol 17 Listopadu 2172-15 Ostrava 70800 Czech Republic VSB Tech Univ Ostrava Inst Environm Technol 17 Listopadu 2172-15 Ostrava 70800 Czech Republic
This work aims to investigate the corrosion inhibition of the mild steel in the 1 M HCl solution by 1-octyl-3-methylimidazolium hydrogen sulphate 1-butyl-3-methylimidazolium hydrogen sulphate, and 1-octyl-3-methylimid... 详细信息
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