標(biāo)題: Titlebook: Computational Chemistry and Molecular Modeling; Principles and Appli K. I. Ramachandran,Deepa Gopakumar,Krishnan Namboo Textbook 2008 Sprin [打印本頁] 作者: 烤問 時(shí)間: 2025-3-21 18:06
書目名稱Computational Chemistry and Molecular Modeling影響因子(影響力)
書目名稱Computational Chemistry and Molecular Modeling影響因子(影響力)學(xué)科排名
書目名稱Computational Chemistry and Molecular Modeling網(wǎng)絡(luò)公開度
書目名稱Computational Chemistry and Molecular Modeling網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Computational Chemistry and Molecular Modeling被引頻次
書目名稱Computational Chemistry and Molecular Modeling被引頻次學(xué)科排名
書目名稱Computational Chemistry and Molecular Modeling年度引用
書目名稱Computational Chemistry and Molecular Modeling年度引用學(xué)科排名
書目名稱Computational Chemistry and Molecular Modeling讀者反饋
書目名稱Computational Chemistry and Molecular Modeling讀者反饋學(xué)科排名
作者: 牽索 時(shí)間: 2025-3-21 22:52 作者: nitric-oxide 時(shí)間: 2025-3-22 00:25 作者: Indecisive 時(shí)間: 2025-3-22 04:52
,Hückel Molecular Orbital Theory,s the Born-Oppenheimer approximation, independent particle approximation, π-electron separation approximation, variational principle, the overlap integral, the Coulomb integral, the resonance integral, the secular matrix, and the solution to the secular matrix and chemical applications of the theory作者: 壓倒 時(shí)間: 2025-3-22 11:35 作者: 使顯得不重要 時(shí)間: 2025-3-22 14:56 作者: 使顯得不重要 時(shí)間: 2025-3-22 20:09 作者: emulsify 時(shí)間: 2025-3-22 21:30
The Ab Initio Method,lence Bond (GVB) method, Multi-Configurations Self Consistent Field (MCSCF), Configuration Interaction (CI) and Coupled Cluster theory (CC). Major research topics connected with the ab initio technique have been mentioned. A sufficient number of exercises are given.作者: 膽大 時(shí)間: 2025-3-23 01:50 作者: 高度贊揚(yáng) 時(shí)間: 2025-3-23 06:16 作者: CRAB 時(shí)間: 2025-3-23 10:36 作者: 慢慢啃 時(shí)間: 2025-3-23 15:51 作者: AV-node 時(shí)間: 2025-3-23 18:07 作者: 無力更進(jìn) 時(shí)間: 2025-3-23 22:40
sciences and engineering. Many examples, exercises and a weComputational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a作者: 抗生素 時(shí)間: 2025-3-24 03:00 作者: Largess 時(shí)間: 2025-3-24 06:37 作者: 偏見 時(shí)間: 2025-3-24 11:55
J. Rouch,P. Chabrat,P. Tartagliaof elements of Fock matrix. We have included the Roothaan-Hall equation and Koopman’s theorem in this chapter. In fact, Koopman’s theorem can be used for the computation of approximate ionization energy. The chapter concludes with an introduction of electronic correlation. As usual, practice problems have been included at the end.作者: exclusice 時(shí)間: 2025-3-24 15:11 作者: 傾聽 時(shí)間: 2025-3-24 20:02
W. Schommers,P. von BlanckenhagenACS GROMOS, OPLS-aa, OPLS-ua, OPLS-2001, OPLS-2005, ENZYMIX, ECEPP/2, QCFF/PI, CFF/ind, etc. have been mentioned. Software used for MM computations are listed. A sufficient number of exercises are included.作者: 環(huán)形 時(shí)間: 2025-3-25 00:47 作者: GULF 時(shí)間: 2025-3-25 03:56 作者: DEBT 時(shí)間: 2025-3-25 08:43 作者: NICHE 時(shí)間: 2025-3-25 14:12 作者: 甜瓜 時(shí)間: 2025-3-25 18:22 作者: 浮夸 時(shí)間: 2025-3-25 23:46 作者: defeatist 時(shí)間: 2025-3-26 01:24
Turbulence in interstellar clouds,Some typical projects/research topics on molecular modeling are included in this chapter. This chapter also helps the reader to familiarize himself with the modern trends in research connected with computational chemistry and molecular modeling.作者: 未完成 時(shí)間: 2025-3-26 07:22
Jing-sheng Wang,Robina E. OtrupcekThis chapter explains basic mathematics and gives an introduction to computational tools such as Microsoft Excel, MATLAB, etc. This helps even a non-mathematics person to understand the mathematics used in the text to appreciate the real art of computing.作者: 真繁榮 時(shí)間: 2025-3-26 09:01
Research in Computational Chemistry and Molecular Modeling,Some typical projects/research topics on molecular modeling are included in this chapter. This chapter also helps the reader to familiarize himself with the modern trends in research connected with computational chemistry and molecular modeling.作者: 教唆 時(shí)間: 2025-3-26 15:59 作者: 苦澀 時(shí)間: 2025-3-26 16:58 作者: acrimony 時(shí)間: 2025-3-26 21:45 作者: Silent-Ischemia 時(shí)間: 2025-3-27 03:44
Dynamics in Rod-Sphere Composite Liquids,ry operation is added to provide a computational know-how. An introduction to the group representation of symmetry operations, irreducible representations, and the labeling of electronic terms have been incorporated. A number of illustrative examples and diagrams are given to intuit the idea of molecular symmetry.作者: myriad 時(shí)間: 2025-3-27 08:42
Interactions in Colloidal Particle Systems, techniques. We have described the development of quantum mechanics with due emphasis on the Schr?dinger equation. The general procedure for solving a quantum mechanical problem is mentioned. A sufficient number of worked-out examples and exercises are included. The principle of quantization is first introduced in this chapter.作者: BARK 時(shí)間: 2025-3-27 10:01
Rashmi C. Desai,Celeste Sagui,K. R. Elderlence Bond (GVB) method, Multi-Configurations Self Consistent Field (MCSCF), Configuration Interaction (CI) and Coupled Cluster theory (CC). Major research topics connected with the ab initio technique have been mentioned. A sufficient number of exercises are given.作者: 整頓 時(shí)間: 2025-3-27 14:45
W. Schommers,P. von Blanckenhagen scaling cubically with respect to the number of electrons, the computation of the density matrix offers the opportunity to achieve linear complexity. We describe several iteration schemes for the computation of the density matrix. We briefly present the concept of best .-term approximation.作者: 剛毅 時(shí)間: 2025-3-27 20:15
https://doi.org/10.1007/978-94-009-3969-1nique for providing the foundation to meet the data and computing demands of R&D grids. HPC helps in harnessing data and computer resources in a multi-site, multi-organizational context-effective cluster management, making use of maximum computing investment for molecular modeling. Cluster computing and grid computing methodologies are explained.作者: 男生戴手銬 時(shí)間: 2025-3-27 22:23
K. I. Ramachandran,Deepa Gopakumar,Krishnan NambooModern graduate/postgraduate textbook providing in-depth theoretical background and detailed descriptions of applications in chemistry, life sciences and engineering. Many examples, exercises and a we作者: insincerity 時(shí)間: 2025-3-28 04:00 作者: 斷斷續(xù)續(xù) 時(shí)間: 2025-3-28 06:56
https://doi.org/10.1007/978-94-010-0442-8tational terms such as modeling, approximations, molecular simulation, structure-property relationships, and artificial intelligence (AI) have been introduced. Computational chemistry methods such as molecular mechanics, semi-empirical, ab initio, and density functional have also been introduced in 作者: insert 時(shí)間: 2025-3-28 11:40 作者: faculty 時(shí)間: 2025-3-28 16:40
Interactions in Colloidal Particle Systems, techniques. We have described the development of quantum mechanics with due emphasis on the Schr?dinger equation. The general procedure for solving a quantum mechanical problem is mentioned. A sufficient number of worked-out examples and exercises are included. The principle of quantization is firs作者: 輕快來事 時(shí)間: 2025-3-28 19:30
P. H. Knippenberg,C. W. Hilberss the Born-Oppenheimer approximation, independent particle approximation, π-electron separation approximation, variational principle, the overlap integral, the Coulomb integral, the resonance integral, the secular matrix, and the solution to the secular matrix and chemical applications of the theory作者: Initiative 時(shí)間: 2025-3-29 02:42 作者: 痛苦一生 時(shí)間: 2025-3-29 04:56
Lattice Models of Amphiphilic Assemblyruple zeta, split valence, polarized, and diffuse. A basis set is, in fact, a mathematical description of the orbitals of a system, which is used for an approximate theoretical calculation or modeling. Basis sets have been treated as a set of basic functional building blocks that can be stacked or a作者: 千篇一律 時(shí)間: 2025-3-29 09:05 作者: PAGAN 時(shí)間: 2025-3-29 15:28 作者: 威脅你 時(shí)間: 2025-3-29 18:44 作者: 玉米棒子 時(shí)間: 2025-3-29 20:20 作者: Myocyte 時(shí)間: 2025-3-30 00:27
W. Schommers,P. von Blanckenhagen been introduced. Various force fields such as the Lennard-Jones type potential, the truncated Lennard-Jones potential, the Kihara potential, the exponential -6 potential, the BFW two-body potential, the ab initio potential, and the ionic and polar potential have been explained. Some of the common a作者: 強(qiáng)制令 時(shí)間: 2025-3-30 06:31
https://doi.org/10.1007/978-94-009-3969-1f optimization, specifically mentioning gradient-based methods. Various computational requirements such as geometry optimization, PES, vibrational frequencies, NMR shielding, etc. have been explained in detail. The real essence of computational modeling is exhaustively included in this chapter. We h作者: Inscrutable 時(shí)間: 2025-3-30 08:48 作者: 為敵 時(shí)間: 2025-3-30 13:03 作者: 劇本 時(shí)間: 2025-3-30 19:54 作者: 細(xì)胞學(xué) 時(shí)間: 2025-3-31 00:08 作者: FLINT 時(shí)間: 2025-3-31 04:30 作者: 擁擠前 時(shí)間: 2025-3-31 08:52 作者: follicular-unit 時(shí)間: 2025-3-31 12:13
P. H. Knippenberg,C. W. Hilbers secular matrix by finding the eigenvalues and eigenvectors has been illustrated with appropriate examples. AN Application of MATLAB in the computation process is also mentioned. A sufficient number of illustrative examples and exercises are included.
