標(biāo)題: Titlebook: Quantum Modeling of Complex Molecular Systems; Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Book 2015 Springer International Publish [打印本頁] 作者: 召集會(huì)議 時(shí)間: 2025-3-21 18:43
書目名稱Quantum Modeling of Complex Molecular Systems影響因子(影響力)
書目名稱Quantum Modeling of Complex Molecular Systems影響因子(影響力)學(xué)科排名
書目名稱Quantum Modeling of Complex Molecular Systems網(wǎng)絡(luò)公開度
書目名稱Quantum Modeling of Complex Molecular Systems網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Quantum Modeling of Complex Molecular Systems被引頻次
書目名稱Quantum Modeling of Complex Molecular Systems被引頻次學(xué)科排名
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書目名稱Quantum Modeling of Complex Molecular Systems讀者反饋
書目名稱Quantum Modeling of Complex Molecular Systems讀者反饋學(xué)科排名
作者: 污穢 時(shí)間: 2025-3-21 20:43
QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems,ates involved in the processes. Specific problems related to the modeling of stationary properties and correlations, as well as reactive events will be analyzed and the computational tools developed so far within the QM/MM framework to solve them will be described.作者: 女上癮 時(shí)間: 2025-3-22 01:31
Book 2015as interphase?and biomacromolecular systems..Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry..作者: 獎(jiǎng)牌 時(shí)間: 2025-3-22 06:21 作者: pericardium 時(shí)間: 2025-3-22 09:44
Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics,partitioning (AP) schemes. Initially developed for the studies of solvated ions and molecules, AP methods have been extended to model large molecules, such as biopolymers, to monitor the exchange of solvent molecules between a protein active site and the bulk solvent, and to describe proton hopping in water via the Grotthuss mechanism.作者: acolyte 時(shí)間: 2025-3-22 15:27 作者: violate 時(shí)間: 2025-3-22 19:45 作者: NAVEN 時(shí)間: 2025-3-23 00:36 作者: 我不死扛 時(shí)間: 2025-3-23 04:57
Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to of Transition State Theory provided that the adequate simulations are carried out. Protein dynamics, quantum tunnelling effects and conformational diversity are essential ingredients to explain the complex behaviour of these amazing molecular machineries.作者: 耐寒 時(shí)間: 2025-3-23 08:45 作者: 劇本 時(shí)間: 2025-3-23 13:16
Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Gron-additivity. Energy-decomposition analyses show the extent to which each comes into play in the separate ΔE contributions, namely electrostatic, short-range repulsion, polarization, charge-transfer and dispersion. Such contributions have their counterparts in anisotropic, polarizable molecular mec作者: 孤獨(dú)無助 時(shí)間: 2025-3-23 15:26
Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM,ns, and we discuss how proton transfer poses new challenges for its successful application. In the QM/MM description of an aqueous reaction, solvent molecules in the QM region are diffusive and need to be either constrained within the region, or their description (QM versus MM) needs to be updated a作者: cuticle 時(shí)間: 2025-3-23 18:36
Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics,ithout causing abrupt changes in the trajectory propagations, thus allowing QM subsystems to automatically change over time. Such treatments are not possible in the framework of conventional QM/MM, where the QM and MM partitions are predetermined and immutable throughout the simulation. The present 作者: Narrative 時(shí)間: 2025-3-24 01:32 作者: CLOT 時(shí)間: 2025-3-24 06:24
Accelerating QM/MM Calculations by Using the Mean Field Approximation,ons, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects is quite complicated since the presence of the solvent introduces additional difficulties with respect to the study of analogous problems in gas phase. The mean field approximat作者: cuticle 時(shí)間: 2025-3-24 09:52
Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions,entation. Our recent developments and applications related to the method are also introduced. First, we describe the parallel implementation of the Kohn-Sham DFT for the QM region that utilizes the real-space grids to represent the one-electron wave functions. Then, the efficiency of our code on a m作者: 赦免 時(shí)間: 2025-3-24 12:56
Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling is placed on the sequential coupling of electronic structure calculations to Monte Carlo and Molecular dynamics sampling procedures. A promising approach to investigate the electronic absorption spectra of liquids and molecular solutions relying on a many-body energy decomposition scheme is presente作者: prosperity 時(shí)間: 2025-3-24 17:48
Free Energy Gradient Method and Its Recent Related Developments: Free Energy Optimization and Vibrant (FEG) method was proposed in 1998 as an optimization method on a multidimensional free energy surface (FES). This is analogous to the method for the Born Oppenheimer potential energy surface (PES) considered by ab initio molecular orbital (MO) calculation, and utilizes the force and Hessian on th作者: 上流社會(huì) 時(shí)間: 2025-3-24 20:15
Towards an Accurate Model for Halogens in Aqueous Solutions,ription of some complex molecular properties. Our group has intended to do so for an old problem: the solvatochromic properties of halogens in aqueous systems. There are beautiful experiments that show how sensitive Br. and Cl. are to the structure of the environment around them. In this chapter, we作者: 切割 時(shí)間: 2025-3-25 00:59 作者: inferno 時(shí)間: 2025-3-25 06:59 作者: 精致 時(shí)間: 2025-3-25 07:39
QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems,apter, an overview of the extension of these methods to photoinduced processes in biological systems will be presented and discussed. The attention will be focused on the strategies which can be used to properly describe the static and dynamic effects that the environment exerts on the electronic st作者: ALT 時(shí)間: 2025-3-25 11:51 作者: remission 時(shí)間: 2025-3-25 17:24 作者: daredevil 時(shí)間: 2025-3-25 23:27 作者: muster 時(shí)間: 2025-3-26 01:57 作者: 梯田 時(shí)間: 2025-3-26 06:42
Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems, organic dyes are presented and discussed. First, a brief analysis of the physical basis of solvent effects on the electronic transitions is reported, in order to introduce the most important phenomena and quantities tuning the so-called solvatochromic shifts. This is followed by a general discussio作者: 護(hù)身符 時(shí)間: 2025-3-26 09:02
M. I. Bernal-Uruchurtu,A. Alcaraz Torres,F. A. Batista Romero,R. Hernández-Lamoneda to use ID cards or health-insurance cards with digital identities for citizen tasks or voting? What about using SIM cards? Can we employ biometrics for identi?978-3-540-77492-1978-3-540-77493-8Series ISSN 0302-9743 Series E-ISSN 1611-3349 作者: GENUS 時(shí)間: 2025-3-26 16:19
Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grles of APMM validations by QC, which relate to interactions taking place in the recognition sites of kinases and metalloproteins. We conclude by mentioning prospects of extensive applications of APMM.作者: Dignant 時(shí)間: 2025-3-26 17:07
Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM, set of MM atoms, an adaptive method employs multiple QM/MM partitions, to describe the fractional QM character. We distinguish two classes of adaptive methods: Discontinuous and continuous. The former methods use at most two QM/MM partitions, and cannot completely avoid discontinuities in the energ作者: MAG 時(shí)間: 2025-3-26 21:59 作者: backdrop 時(shí)間: 2025-3-27 03:34 作者: decipher 時(shí)間: 2025-3-27 06:00
Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions,the electron density fluctuation of a QM solute plays a key role. As a recent progress in QM/MM-ER we developed a rigorous free energy functional to compute free energy contribution .. The outline of the method as well as its extension to the QM/MM simulation coupled with a second-order perturbation作者: 漂亮 時(shí)間: 2025-3-27 11:10 作者: Feigned 時(shí)間: 2025-3-27 17:21
Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces, butyl ether. A summary of previous results is presented with some selected examples that are briefly discussed, and which include systems of atmospheric interest at the air–water interface, as well as systems of biological relevance at a water-organic interface. Then, we report some new results for作者: 焦慮 時(shí)間: 2025-3-27 19:35 作者: 親密 時(shí)間: 2025-3-27 22:37
Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles, to allow the quantum mechanical treatment of nanoscale systems. With the nudged elastic band method, the potential energy profiles of benzene hydrogenation on molybdenum carbide nanoparticles have been obtained. Finally a force field was brought in?to describe the solvent environment in the system,作者: atopic 時(shí)間: 2025-3-28 06:02
Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems, analytical schemes. In order to sketch a more complete perspective of the models still used by spectroscopists, phenomenological methods are critically discussed. Finally, broadening of spectral lines by both symmetric (solvent relaxation) and possibly asymmetric (vibronic) contributions is shortly作者: 自作多情 時(shí)間: 2025-3-28 08:00
eration protocol for the encryption scheme underlying their voting scheme. As a second contribution, we decompress their abstract scheme description, identify elementary operations, and count the number of such operations required for mixing and verification. Based on timings for elementary operatio作者: Amplify 時(shí)間: 2025-3-28 11:06
Nohad Gresh,Krystel El Hage,Elodie Goldwaser,Benoit de Courcy,Robin Chaudret,David Perahia,Christophof non-isomorphic test cases ., once and for all. Using such a system test suite, any digital election technology (proprietary or open source) can be rigorously evaluated for correctness. Doing so will vastly improve the confidence experts have—and can only improve the level of trust citizens have—i作者: floodgate 時(shí)間: 2025-3-28 18:35
T. Jiang,J. M. Boereboom,C. Michel,P. Fleurat-Lessard,R. E. Buloollow the latest vulnerability mitigation guidelines. In addition, there should be thorough and frequent coverage with automated as well as manual penetrations tests in privacy sensitive applications. E-Voting software driven by web browsers is likely to become an attractive target for attackers. Su作者: committed 時(shí)間: 2025-3-28 19:57
Soroosh Pezeshki,Hai Linollow the latest vulnerability mitigation guidelines. In addition, there should be thorough and frequent coverage with automated as well as manual penetrations tests in privacy sensitive applications. E-Voting software driven by web browsers is likely to become an attractive target for attackers. Su作者: 用樹皮 時(shí)間: 2025-3-28 23:39
Thomas S. Hofers, we observe that the association between any credential and its corresponding vote can be made public at the end of the election process, without compromising coercion-resistance. The voter has more intuitive and direct evidence that her intended vote has not been changed and will be counted in th作者: 媒介 時(shí)間: 2025-3-29 04:21 作者: enmesh 時(shí)間: 2025-3-29 07:20
Yukichi Kitamura,Norio Takenaka,Yoshiyuki Koyano,Masataka Nagaokae usually only operating in their own territory, as out-of-country operations are very rare. In the long run, for remote e-voting to become a reality of the masses, a lot has to be done. The high number of excluded cases shows that not only documentation is scarce but also the knowledge of the effec作者: 消毒 時(shí)間: 2025-3-29 11:28 作者: countenance 時(shí)間: 2025-3-29 17:13
Marilia T. C. Martins-Costa,Manuel F. Ruiz-Lópezid vote is produced by a software bug, it might be only detected after the election period has finished. In particular, voters would not be able to cast a valid vote again..In this work we formalize the concept of having a system that detects invalid votes during the election period. In addition, we作者: 颶風(fēng) 時(shí)間: 2025-3-29 21:49 作者: Stricture 時(shí)間: 2025-3-30 01:22
Jean-Louis Rivail,Antonio Monari,Xavier Assfeldn the number of votes taken while the system was vulnerable. We also found protocol flaws, including vote verification that was itself susceptible to manipulation. This incident underscores the difficulty of conducting secure elections online and carries lessons for voters, election officials, and t作者: crumble 時(shí)間: 2025-3-30 04:49 作者: Endearing 時(shí)間: 2025-3-30 11:21
J. Javier Ruiz-Pernía,Vicent Moliner,I?aki Tu?ónss, the Swiss Federal Tribunal (supreme court) ruled that the complaints could not be heard on their merits, because they did not allege that weaknesses had actually been exploited in a specific vote. This decision differs from those taken in other jurisdictions and highlights the difficulties of br作者: Hangar 時(shí)間: 2025-3-30 15:39 作者: membrane 時(shí)間: 2025-3-30 19:15 作者: 暴露他抗議 時(shí)間: 2025-3-30 21:34
Challenges and Advances in Computational Chemistry and Physicshttp://image.papertrans.cn/q/image/781364.jpg作者: 勛章 時(shí)間: 2025-3-31 01:42
https://doi.org/10.1007/978-3-319-21626-3Enzymes Mechanisms Modeling; Molecular Dynamics Enzymes; Molecular Materials; Molecular Modeling Enzyme作者: 薄荷醇 時(shí)間: 2025-3-31 08:13
978-3-319-36142-0Springer International Publishing Switzerland 2015作者: Analogy 時(shí)間: 2025-3-31 10:31
Quantum Modeling of Complex Molecular Systems978-3-319-21626-3Series ISSN 2542-4491 Series E-ISSN 2542-4483 作者: Gustatory 時(shí)間: 2025-3-31 13:21
Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier AssfeldEdited by a well known academic of international distinction.Introduces new insights into structure/activity relationships.Includes state-of-the-art molecular modelling studies of very large systems.I作者: 政府 時(shí)間: 2025-3-31 20:57
e drawback that the amount of data to be verified by observers increases linearly with the number of involved mix nodes, the number of decryptors, and the number of voters. Chase et al. proposed a verifiable mixnet at Eurocrypt 2012 based on so-called . - proofs that do not increase with the number 作者: 壕溝 時(shí)間: 2025-4-1 01:05
Nohad Gresh,Krystel El Hage,Elodie Goldwaser,Benoit de Courcy,Robin Chaudret,David Perahia,Christophing all past elections and seeing if the new system gives the same answer as an older, perhaps erroneous, system did. This amounts to a few dozen system tests and, typically, few-to-no unit tests. These systems are used today in a dozen countries to determine the outcome of national elections. This 作者: Lament 時(shí)間: 2025-4-1 03:37
T. Jiang,J. M. Boereboom,C. Michel,P. Fleurat-Lessard,R. E. Buloion website we discovered several small flaws that can have a large security critical impact. An attacker is able to extract sensitive information, manipulate voting results, and modify the displayed information of Helios without any deep technical knowledge or laboratory-like prerequisites. Display作者: Vasoconstrictor 時(shí)間: 2025-4-1 06:24 作者: 減去 時(shí)間: 2025-4-1 10:32
Thomas S. Hoferrtunately, in most electronic voting systems the proofs for individual verifiability are non-intuitive and, moreover, need trusted devices to be checked. Based on the remote voting system JCJ/Civitas, we propose Trivitas, a protocol that achieves direct and end-to-end individual verifiability, while作者: 晚來的提名 時(shí)間: 2025-4-1 18:01 作者: 側(cè)面左右 時(shí)間: 2025-4-1 21:00
