標題: Titlebook: New Horizons in Computational Chemistry Software; Michael Filatov,Cheol H. Choi,Massimo Olivucci Book 2022 The Editor(s) (if applicable) a [打印本頁] 作者: 我要黑暗 時間: 2025-3-21 17:31
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書目名稱New Horizons in Computational Chemistry Software網(wǎng)絡公開度學科排名
書目名稱New Horizons in Computational Chemistry Software被引頻次
書目名稱New Horizons in Computational Chemistry Software被引頻次學科排名
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書目名稱New Horizons in Computational Chemistry Software年度引用學科排名
書目名稱New Horizons in Computational Chemistry Software讀者反饋
書目名稱New Horizons in Computational Chemistry Software讀者反饋學科排名
作者: Functional 時間: 2025-3-21 23:24 作者: Anthology 時間: 2025-3-22 03:09
Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimensioof the dimensionality reduction method. This program has two functions: the construction of a reduced-dimensionality reaction space from a molecular structure dataset, and the projection of dynamic trajectories into the low-dimensional reaction space. In this paper, we apply ReSPer to isomerization 作者: Coronary 時間: 2025-3-22 08:34 作者: ENDOW 時間: 2025-3-22 10:14 作者: 碌碌之人 時間: 2025-3-22 14:31
Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD tion enables us to deal with quantum coherences by accounting for electronic and nuclear nonadiabatic couplings effectively within classical nuclei approximation. We compare coupled- and independent-trajectory approximations with each other to understand algorithms in description of the bifurcation 作者: conduct 時間: 2025-3-22 18:14 作者: Amenable 時間: 2025-3-22 21:52 作者: painkillers 時間: 2025-3-23 02:26 作者: 輕快帶來危險 時間: 2025-3-23 07:49
g matter on all scales, from elementary particles to macro-objects. The use of X rays, neutrons, and electron beams, with wavelengths of about 1 A, permits the study of the condensed state of matter, solids and liquids, down to atomic resolution. Determination of the atomic structure of crystals, i.e., the ar978-1-4757-6626-4978-1-4757-6624-0作者: Glucocorticoids 時間: 2025-3-23 12:18
2367-4067 deling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application.978-3-031-07660-2978-3-031-07658-9Series ISSN 2367-4067 Series E-ISSN 2367-4075 作者: Regurgitation 時間: 2025-3-23 16:11
Pavlo O Dral,Fuchun Ge,Bao Xin Xue,Yi-Fan Hou,Max Pinheiro Jr,Jianxing Huang,Mario Barbatti作者: 典型 時間: 2025-3-23 21:22 作者: PURG 時間: 2025-3-23 23:12 作者: Decline 時間: 2025-3-24 04:26 作者: 間諜活動 時間: 2025-3-24 06:51 作者: 彩色的蠟筆 時間: 2025-3-24 11:52 作者: uveitis 時間: 2025-3-24 18:04
Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimensio contribution ratios in the ability to visualize and the symmetry of the morphology of closed islands. In addition, the third application suggests the existence of boundaries that determine the selectivity in bifurcation reactions, which was discussed in the phase space. The ReSPer program is a vers作者: 收集 時間: 2025-3-24 22:53
NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes,ctronic structure methods, and employed to study slow nonadiabatic processes. The essential NAST input data include the nuclear Hessian at the reactant minimum, as well as the nuclear Hessians, energy gradients, and spin–orbit coupling at the minimum energy crossing point (MECP) between two states. 作者: cuticle 時間: 2025-3-25 00:20
,The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benc advantageous in the presence of near degeneracy. On the other hand, if the SDSCI procedure is repeated until convergence, we will have iterative CI (iCI), which can converge quickly from the above to the exact solutions (full CI) even when starting with a poor guess. When further combined with the 作者: incontinence 時間: 2025-3-25 07:17 作者: 投票 時間: 2025-3-25 09:41 作者: harpsichord 時間: 2025-3-25 14:29 作者: fleeting 時間: 2025-3-25 15:56
Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD results for comparisons of coupled- and independenttrajectory approaches for the photoisomerization of a protonated Schiff base from excited state molecular dynamics (ESMD) simulations with the recently developed Python-based ESMD code, namely, the PyUNIxMD program.作者: Peculate 時間: 2025-3-25 20:38
2367-4067 l chemistry software.Gives overview of emerging computationaThis volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the作者: 前奏曲 時間: 2025-3-26 03:02 作者: corporate 時間: 2025-3-26 07:34 作者: Self-Help-Group 時間: 2025-3-26 11:18 作者: pessimism 時間: 2025-3-26 14:20 作者: 跟隨 時間: 2025-3-26 19:19 作者: Lethargic 時間: 2025-3-26 23:36
New Horizons in Computational Chemistry Software978-3-031-07658-9Series ISSN 2367-4067 Series E-ISSN 2367-4075 作者: 必死 時間: 2025-3-27 04:14
Michael Filatov,Cheol H. Choi,Massimo OlivucciProvides comprehensive review of the current computational chemistry software.Introduces modularity as a tool for designing new computational chemistry software.Gives overview of emerging computationa作者: Recess 時間: 2025-3-27 09:18
https://doi.org/10.1007/978-94-009-0435-4gion. And since the 17th century traditional scholasticism is set against the scientific approach to reality. As evidence, one only has to remember Galilei’s criticism of Aristotlelism, Bacon’s exposure of all the prejudices of non-scientific thinking, or the radical Cartesian “doubt”.作者: 滔滔不絕地說 時間: 2025-3-27 09:40 作者: Estrogen 時間: 2025-3-27 13:46 作者: PRE 時間: 2025-3-27 18:11
Price Transmission in the US Ethanol Marketnsiderations of instrumental factors in the scanning microanalyzer, which improve image quality, increase speed of semiquantitative analysis, and permit analysis of rough surfaces, such as fractured metal specimens.作者: atopic 時間: 2025-3-28 01:26 作者: 形容詞 時間: 2025-3-28 04:08 作者: AVANT 時間: 2025-3-28 06:25
Renata Cornejonew chapters focusing on topics such as global racism, environmental racism, criminalization, militairy, health and queer theory. This revised volume provides an updated solid reference book for those intereste978-3-319-76757-4Series ISSN 1389-6903 Series E-ISSN 2542-839X 作者: 方便 時間: 2025-3-28 14:30
Book 2018und in the world of endometriosis. .This book not only offers sonologists, radiologists and sonographers valuable insights into the field of endometriosis ultrasound, but also enables them to develop their practical skills in assessing women with chronic pelvic pain.作者: LUT 時間: 2025-3-28 15:36 作者: liaison 時間: 2025-3-28 21:05
