標(biāo)題: Titlebook: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; In Honor of William Sadasivan Shankar,Richar [打印本頁] 作者: enamel 時(shí)間: 2025-3-21 17:05
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書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile影響因子(影響力)學(xué)科排名
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書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile網(wǎng)絡(luò)公開度學(xué)科排名
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書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile讀者反饋
書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile讀者反饋學(xué)科排名
作者: 桶去微染 時(shí)間: 2025-3-21 21:42 作者: 荒唐 時(shí)間: 2025-3-22 02:52 作者: 動(dòng)脈 時(shí)間: 2025-3-22 06:25 作者: 搖曳的微光 時(shí)間: 2025-3-22 12:46 作者: 猛烈責(zé)罵 時(shí)間: 2025-3-22 16:43 作者: 猛烈責(zé)罵 時(shí)間: 2025-3-22 18:25
Quantum Mechanical Simulation of Electron Dynamics on Surfaces of Materials, including both theoretical and practical aspects. The practicality and accuracy of TDDFT-OS method are demonstrated with two numerical examples: the time-dependent electron transport through a series of quasi-one-dimensional atomic chains and the real-time electronic dynamics on a two-dimensional graphene surface.作者: 溺愛 時(shí)間: 2025-3-22 21:11
Accelerated Molecular Dynamics Methods for Long-Time Simulations in?Materialsapproximates what would result from an extremely long molecular dynamics simulation, and the most accurate of the methods can do this to arbitrary accuracy. We present some examples of applications of these methods and discuss the greatest ongoing challenge for the methods.作者: 放肆的你 時(shí)間: 2025-3-23 05:15
Prediction of Heats of Formation of Polycyclic Saturated Hydrocarbons Using the XYG3 Double Hybrid FFs in good agreement with those from experiments or the G4 theory. The present success holds the promise for the future study on other larger potentially important hydrocarbons as candidates of high performance fuels.作者: 使服水土 時(shí)間: 2025-3-23 06:53
0933-033X leading researchers on the impacts of Goddard’s work in che.This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s作者: 貧窮地活 時(shí)間: 2025-3-23 10:23
Early English Restrictions to Travel,he 1970s through the early 1990s. In the late 1990s, spurred by the developments in Joseph Gerratt’s group, the full GVB method enjoyed a renaissance. The studies by Gerratt and coworkers and Dunning and coworkers have, once again, shown the importance of GVB theory as a sound theoretical foundation作者: 競選運(yùn)動(dòng) 時(shí)間: 2025-3-23 13:53
The Use of Piracy in Malayan Waters, the fluidicity which can be easily implemented in a computer code. We validated this new approach by calculating the entropy of Lennard–Jones fluids in the gas, liquid, solid, and supercritical regions. It is found that the entropy determined from using the Gaussian memory function for the gas-like作者: 領(lǐng)導(dǎo)權(quán) 時(shí)間: 2025-3-23 22:07
Prologue: The Medieval Atlantic Ocean of a 2′-hydroxyl group in DNA, DNA is cleaved by the nucleophilic attack of water on the phosphorus center, producing a 5′-OH nucleoside and a nucleotide. Second, the interactions between Zn(II) metal and various ligands were successfully compared between ReaxFF and the earlier DFT work, which the 作者: 輕打 時(shí)間: 2025-3-23 23:50 作者: Neolithic 時(shí)間: 2025-3-24 02:35 作者: MOTTO 時(shí)間: 2025-3-24 07:27
Beyond Molecular Orbital Theory: The Impact of Generalized Valence Bond Theory in Molecular Sciencehe 1970s through the early 1990s. In the late 1990s, spurred by the developments in Joseph Gerratt’s group, the full GVB method enjoyed a renaissance. The studies by Gerratt and coworkers and Dunning and coworkers have, once again, shown the importance of GVB theory as a sound theoretical foundation作者: BULLY 時(shí)間: 2025-3-24 13:59
A Robust and Automated Approach for the Calculation of Absolute Entropy from the Two-Phase Thermodyn the fluidicity which can be easily implemented in a computer code. We validated this new approach by calculating the entropy of Lennard–Jones fluids in the gas, liquid, solid, and supercritical regions. It is found that the entropy determined from using the Gaussian memory function for the gas-like作者: incisive 時(shí)間: 2025-3-24 16:19
Development and Applications of the ReaxFF Reactive Force Field for Biological Systems of a 2′-hydroxyl group in DNA, DNA is cleaved by the nucleophilic attack of water on the phosphorus center, producing a 5′-OH nucleoside and a nucleotide. Second, the interactions between Zn(II) metal and various ligands were successfully compared between ReaxFF and the earlier DFT work, which the 作者: maintenance 時(shí)間: 2025-3-24 23:01
Machine Learning Corrections for DFT Noncovalent Interactionsasis sets (i.e., 6-31G* and 6-31+G*) were investigated. Moreover, the conductor-like polarizable continuum model (C-PCM) with two types of solvents (water and pentylamine) was considered in some DFT calculations. With the correction, the root mean square errors (RMSEs) of all DFT calculations were i作者: 牛的細(xì)微差別 時(shí)間: 2025-3-25 00:45 作者: 教育學(xué) 時(shí)間: 2025-3-25 06:59
Book 2021xamines his legacy in each area, from conceptualization (the first mile)to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a 作者: 指派 時(shí)間: 2025-3-25 08:48 作者: 不能妥協(xié) 時(shí)間: 2025-3-25 13:51
0933-033X d extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a 978-3-030-18780-4978-3-030-18778-1Series ISSN 0933-033X Series E-ISSN 2196-2812 作者: 費(fèi)解 時(shí)間: 2025-3-25 16:40 作者: 我沒有命令 時(shí)間: 2025-3-25 20:38 作者: 轎車 時(shí)間: 2025-3-26 00:46 作者: 時(shí)間等 時(shí)間: 2025-3-26 07:40 作者: 擁護(hù) 時(shí)間: 2025-3-26 10:58 作者: 我的巨大 時(shí)間: 2025-3-26 13:57
Machine Learning Corrections for DFT Noncovalent Interactionsble computational methods are being pursued to meet this challenge, but the accuracy of calculations based on low levels of theory is not satisfactory and calculations based on high levels of theory are often too costly. Accordingly, to reduce the cost and increase the accuracy of low-level theoreti作者: Urea508 時(shí)間: 2025-3-26 20:36 作者: 草率男 時(shí)間: 2025-3-26 21:51
Pictures are Crucial: Intuition, Electronic Structure, and Reactions in Materials Chemistryistry research programs I have participated in. I learned these ideas from Bill Goddard early on in my scientific education, and they have been constant intellectual companions. An intuition about how electronic structures change as atoms move is a great boon to a synthesis chemist when designing an作者: 礦石 時(shí)間: 2025-3-27 02:43
Prediction of Heats of Formation of Polycyclic Saturated Hydrocarbons Using the XYG3 Double Hybrid Flthough important in evaluating their performance as hydrocarbon propellants, remain a great challenge in computational chemistry. In this study, we have examined the reliability of the XYG3 type of doubly hybrid functionals for such a purpose. In comparison with the results from B3LYP, MP2 and the 作者: debouch 時(shí)間: 2025-3-27 08:47
Quantum-Based Molecular Dynamics Simulations with Applications to Industrial Problemsular dynamics simulations. This particular combination of methods provides a very powerful and unified framework to next-generation quantum molecular dynamics simulations that can be applied to problems of industrial interest.作者: 食料 時(shí)間: 2025-3-27 10:34 作者: 誰在削木頭 時(shí)間: 2025-3-27 16:35
How Computational Chemistry Has Launched Me Hypersonically Towards Microgravity Researchuring, to water oil extraction and personalized medicine on Earth and in space. It then expands into previously uncharted areas such as hypersonic reentry, thermal protection materials and space manufacturing to transform the engineering status quo and connect these disciplines into an innovation pi作者: 松軟 時(shí)間: 2025-3-27 17:59 作者: 格言 時(shí)間: 2025-3-27 23:00
The Use of Piracy in Malayan Waters, dynamic simulations. The method calculates the entropy based on the vibrational density of state (DOS), which is considered to be the superposition of contributions from a gas-like and a solid-like component. A fluidicity parameter is used to determine the fraction of the gas-like component, which 作者: fixed-joint 時(shí)間: 2025-3-28 05:23 作者: syring 時(shí)間: 2025-3-28 09:59 作者: Diskectomy 時(shí)間: 2025-3-28 11:08 作者: Brittle 時(shí)間: 2025-3-28 17:54 作者: abreast 時(shí)間: 2025-3-28 20:37 作者: 單調(diào)女 時(shí)間: 2025-3-29 00:11 作者: Immunoglobulin 時(shí)間: 2025-3-29 04:35 作者: 辭職 時(shí)間: 2025-3-29 08:35 作者: 勉勵(lì) 時(shí)間: 2025-3-29 13:30
The Role of Probability in Quantum Mechanicsfur dioxide (SO.) and elemental mercury (Hg) vapors. The screening methodology involves evaluating the performance of various chemical functionalities in polymers based on their binding energy scores of the target molecules (SO. and Hg). The QM results were validated by comparing the actual sensor r作者: cipher 時(shí)間: 2025-3-29 19:02 作者: Ablation 時(shí)間: 2025-3-29 22:49 作者: EVICT 時(shí)間: 2025-3-30 03:24 作者: Kernel 時(shí)間: 2025-3-30 06:11
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile978-3-030-18778-1Series ISSN 0933-033X Series E-ISSN 2196-2812 作者: 譏諷 時(shí)間: 2025-3-30 10:37 作者: 發(fā)現(xiàn) 時(shí)間: 2025-3-30 12:31 作者: 北極熊 時(shí)間: 2025-3-30 18:59
Cerebral Activity and Consciousness,uring, to water oil extraction and personalized medicine on Earth and in space. It then expands into previously uncharted areas such as hypersonic reentry, thermal protection materials and space manufacturing to transform the engineering status quo and connect these disciplines into an innovation pipeline for commercialization.作者: Myofibrils 時(shí)間: 2025-3-30 23:16
Pictures are Crucial: Intuition, Electronic Structure, and Reactions in Materials Chemistryistry research programs I have participated in. I learned these ideas from Bill Goddard early on in my scientific education, and they have been constant intellectual companions. An intuition about how electronic structures change as atoms move is a great boon to a synthesis chemist when designing and exploiting new chemical reactions.作者: Foregery 時(shí)間: 2025-3-31 04:11 作者: floodgate 時(shí)間: 2025-3-31 06:45
How Computational Chemistry Has Launched Me Hypersonically Towards Microgravity Researchuring, to water oil extraction and personalized medicine on Earth and in space. It then expands into previously uncharted areas such as hypersonic reentry, thermal protection materials and space manufacturing to transform the engineering status quo and connect these disciplines into an innovation pipeline for commercialization.作者: Cupidity 時(shí)間: 2025-3-31 12:34
Raja Sridharan,R. Sridharan,M. D. SrinivasI first met Bill in the spring of 1965. My good friend George Hammond had told me that Bill was terrific and I should hang out with him.作者: neutral-posture 時(shí)間: 2025-3-31 17:06 作者: Palatial 時(shí)間: 2025-3-31 18:12
Studies in the History of Monetary TheoryIn 1962, I struck up a collaboration with Bill Goddard and several solid-state physics labs to do a systematic study of the properties of metal-semiconductor junctions. These structures are ubiquitous in semiconductor devices and are central to their operation. Understanding them is at the boundary of Physics and Chemistry.
