標(biāo)題: Titlebook: Density Functional Methods in Chemistry; Jan K. Labanowski,Jan W. Andzelm Book 1991 Springer-Verlag New York, Inc. 1991 adsorption.algorit [打印本頁] 作者: Glitch 時間: 2025-3-21 20:00
書目名稱Density Functional Methods in Chemistry影響因子(影響力)
書目名稱Density Functional Methods in Chemistry影響因子(影響力)學(xué)科排名
書目名稱Density Functional Methods in Chemistry網(wǎng)絡(luò)公開度
書目名稱Density Functional Methods in Chemistry網(wǎng)絡(luò)公開度學(xué)科排名
書目名稱Density Functional Methods in Chemistry被引頻次
書目名稱Density Functional Methods in Chemistry被引頻次學(xué)科排名
書目名稱Density Functional Methods in Chemistry年度引用
書目名稱Density Functional Methods in Chemistry年度引用學(xué)科排名
書目名稱Density Functional Methods in Chemistry讀者反饋
書目名稱Density Functional Methods in Chemistry讀者反饋學(xué)科排名
作者: 高爾夫 時間: 2025-3-21 21:52 作者: 連接 時間: 2025-3-22 00:29
,DGauss: Density Functional — Gaussian Approach. Implementation and Applications,onds are involved. The Becke-Perdew (BP) and Becke-Stoll (BSPP) DF-gradient Hamiltonians are examined in this paper for hydrogenation reactions, reactions involving single and double bonds and zinc-water complexes. The recently developed analytical energy gradient technique was used to optimize the 作者: Acupressure 時間: 2025-3-22 06:07 作者: MORT 時間: 2025-3-22 09:29
Local Density Functional Calculations on Metathesis Reaction Precursors,tive correlations (QSAR) between structure and catalytic activity. The results for the THF complex and the metallacyclobutane prototype suggest that increased catalytic activity may be associated with lowered bond orders at the active metal site. It was found that the orbital populations were 80–90%作者: 炸壞 時間: 2025-3-22 16:42
Book 1991 typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical作者: 炸壞 時間: 2025-3-22 19:11 作者: SEEK 時間: 2025-3-22 23:37
Dr. Gablers Wirtschafts-Lexikoneing tested and applied over a wide range of systems and interaction types (organic and inorganic molecules, transition-metal complexes, clusters, and surface models, van der Waals interactions, hydrogen bonds).作者: mutineer 時間: 2025-3-23 04:54
https://doi.org/10.1007/978-981-10-5762-5d, 1987ab) and polysilane systems (Mintmire, 1989ab), using methods developed for polymer chains with translational symmetry, as well as the calculation of electronic properties on molecular species (Kutzler, et al., 1986; White, et al., 1986; Mintmire, et al., 1987). The techniques for polymers are作者: 最初 時間: 2025-3-23 07:50
https://doi.org/10.1007/978-3-658-22650-3onds are involved. The Becke-Perdew (BP) and Becke-Stoll (BSPP) DF-gradient Hamiltonians are examined in this paper for hydrogenation reactions, reactions involving single and double bonds and zinc-water complexes. The recently developed analytical energy gradient technique was used to optimize the 作者: 慷慨援助 時間: 2025-3-23 09:45 作者: NAV 時間: 2025-3-23 17:37 作者: vasospasm 時間: 2025-3-23 18:41
Accurate Intramolecular Forces Within Gaussian Orbital Local-Density Framework: Progress Towards Re作者: ABYSS 時間: 2025-3-23 22:55
Dr. Gablers Wirtschafts-LexikonLabanowski and Jan Andzelm. A large fraction of those attending the conference were people from different corners of chemistry who were simply curious about density functional theory in chemistry, Jan Labanowski being one example. That point was underlined for me shortly before my talk. I was holdin作者: Juvenile 時間: 2025-3-24 05:12 作者: 不愛防注射 時間: 2025-3-24 08:01
Dr. Gablers Wirtschafts-Lexikon (Dixon, 1987; Dixon et al., 1988a; 1988b). Although molecular modeling groups were already popular in the 1970’s with the promise of solving the rational drug design problem in a quantitative way, the available computational resources and software were not adequate for the task. With the more ready作者: 柱廊 時間: 2025-3-24 14:27 作者: Lipoprotein 時間: 2025-3-24 17:43
Dr. Gablers Wirtschafts-Lexikon, testing, and applying Gaussianbased density functional techniques of increased accuracy, speed and functionality. These improvements include: the use of (relativistic) model core potentials, basis set preparation, more efficient integral evaluation (following Obara and Saika), the calculation of e作者: 讓你明白 時間: 2025-3-24 19:31 作者: 獸皮 時間: 2025-3-25 01:22
Sustainability and Corporate Management problems in transition metal systems (Slater, 1974). In earlier times this interest was driven in large part by the computational difficulties involved in more conventional calculations for clusters containing hundreds of electrons. While such concerns are still in force, there is growing point of 作者: HAUNT 時間: 2025-3-25 06:19
https://doi.org/10.1007/978-981-10-5762-5ocalization of electron states analogous to that in crystals, but the finiteness in other dimensions requires the use of localized wavefunctions as in molecular approaches. Although . methods have been used to calculate both total energies and electronic structures of chain polymers for several deca作者: 自愛 時間: 2025-3-25 07:59
https://doi.org/10.1007/978-3-658-22650-3studies should afford a much needed supplement to the sparse available experimental data on metal-ligand bond energies, necessary for a rational approach to the synthesis of new transition metal complexes.作者: 起波瀾 時間: 2025-3-25 15:31 作者: 漂亮 時間: 2025-3-25 17:46 作者: 起皺紋 時間: 2025-3-25 22:41
https://doi.org/10.1007/978-3-476-03415-1 of the utility of the local approximation. While the success of this approximation was viewed with considerable skepticism in early applications to atoms and molecules, much has been done in the past two decades to construct a sound theoretical basis for that success (Gunnarsson et al., 1976, 1979;作者: 提升 時間: 2025-3-26 01:48
Schlussresümee: Drache weiter im H?henflug!y Hohenberg and Kohn (1964) and much progress has been made along this line (see, e.g., the contributions of Becke, Levy, or Parr to this volume). On the other hand, it is well-known that wave-functions can be improved systematically by increasing the number of Slater determinants used. Several atte作者: Camouflage 時間: 2025-3-26 04:20
Resümee: H?lt der Drache politischen Kurs?nd to possess a diversity of structures and reactivities that are not only extensions of but significant additions to those recognized for the transition metal elements.. From a theoretical perspective, the number of electrons and the importance of relativistic corrections in actinide systems pose s作者: 辭職 時間: 2025-3-26 11:32
,Sie m?chten also einen Drachen?,olecular systems. This study was designed to provide preliminary information on: (1) the nature of weakly bound ligands in cocatalyst structures, (2) the influence of phenyl ring substitution on catalytic activity, (3) the role of AlCl. as a cocatalyst, and (4) the influence of macroenvironment on t作者: generic 時間: 2025-3-26 12:48
https://doi.org/10.1007/978-3-540-45856-2oundary potential. This central atom may be considered as an impurity embedded in its own material. From the results it is possible to analyzed the trends of the magnetizations, exchange splittings, band widths, etc. in the closed packed Co(bcc) and Ni(fcc) ferromagnetic materials. Ignoring geometri作者: 滔滔不絕地講 時間: 2025-3-26 20:49 作者: originality 時間: 2025-3-27 01:00
https://doi.org/10.1007/978-3-322-83494-2 DMOL method and clusters which range up to 98 atoms. Results are reported for (i) Cu and Ag on the Si(111) surface; (ii) alkali metal adsorption on the (2 × 1) Si(100) reconstructed surface and (iii) co-adsorption of oxygen and potassium on the (2×1) Si(100) surface.作者: 粗鄙的人 時間: 2025-3-27 04:22
https://doi.org/10.1007/978-3-658-22650-3studies should afford a much needed supplement to the sparse available experimental data on metal-ligand bond energies, necessary for a rational approach to the synthesis of new transition metal complexes.作者: Ibd810 時間: 2025-3-27 06:54 作者: 兩棲動物 時間: 2025-3-27 10:22 作者: 記憶 時間: 2025-3-27 14:23 作者: 亞當(dāng)心理陰影 時間: 2025-3-27 20:41
https://doi.org/10.1007/978-3-322-83494-2The Xα method. and its offspring are becoming more and more important in quantum chemistry for chemical systems that are too large for accurate configuration interaction (CI) calculations. All self-consistent-field (SCF) methods of quantum chemistry method begin with one or more systems of one-electron equations of the form, ..作者: Osteoarthritis 時間: 2025-3-27 22:57
Symmetry and Local Potential Methods,The Xα method. and its offspring are becoming more and more important in quantum chemistry for chemical systems that are too large for accurate configuration interaction (CI) calculations. All self-consistent-field (SCF) methods of quantum chemistry method begin with one or more systems of one-electron equations of the form, ..作者: PANIC 時間: 2025-3-28 04:15
http://image.papertrans.cn/d/image/265622.jpg作者: Chipmunk 時間: 2025-3-28 07:52
Local Density DMOL Studies of Noble and Alkali Metal Adsorption on the Silicon Surface, DMOL method and clusters which range up to 98 atoms. Results are reported for (i) Cu and Ag on the Si(111) surface; (ii) alkali metal adsorption on the (2 × 1) Si(100) reconstructed surface and (iii) co-adsorption of oxygen and potassium on the (2×1) Si(100) surface.作者: 新字 時間: 2025-3-28 10:57 作者: GRIEF 時間: 2025-3-28 17:03 作者: PIZZA 時間: 2025-3-28 21:50 作者: POWER 時間: 2025-3-29 02:52
Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bondsoal was to make energy band structure calculations practical for crystalline solids such as bulk Cu. The exchange term of the Hartree-Fock equations needed to be approximated while the kinetic energy and the Coulomb repulsion terms of the Fock operator could be treated rather well within a periodic 作者: 歸功于 時間: 2025-3-29 05:10
Benchmark and Testing of the Local Density Functional Method for Molecular Systems, (Dixon, 1987; Dixon et al., 1988a; 1988b). Although molecular modeling groups were already popular in the 1970’s with the promise of solving the rational drug design problem in a quantitative way, the available computational resources and software were not adequate for the task. With the more ready作者: 任意 時間: 2025-3-29 10:02
Local Density DMOL Studies of Noble and Alkali Metal Adsorption on the Silicon Surface, DMOL method and clusters which range up to 98 atoms. Results are reported for (i) Cu and Ag on the Si(111) surface; (ii) alkali metal adsorption on the (2 × 1) Si(100) reconstructed surface and (iii) co-adsorption of oxygen and potassium on the (2×1) Si(100) surface.作者: 江湖郎中 時間: 2025-3-29 14:35 作者: FEIGN 時間: 2025-3-29 19:32 作者: URN 時間: 2025-3-29 22:51 作者: Abominate 時間: 2025-3-30 02:35
Local-Density Functional Electronic Structure of Helical Chain Polymers,ocalization of electron states analogous to that in crystals, but the finiteness in other dimensions requires the use of localized wavefunctions as in molecular approaches. Although . methods have been used to calculate both total energies and electronic structures of chain polymers for several deca作者: 逃避現(xiàn)實 時間: 2025-3-30 06:24 作者: Madrigal 時間: 2025-3-30 09:26 作者: 混合 時間: 2025-3-30 15:44 作者: lactic 時間: 2025-3-30 19:03 作者: Halfhearted 時間: 2025-3-30 20:58
Correlation Contributions from Density Functionals,y Hohenberg and Kohn (1964) and much progress has been made along this line (see, e.g., the contributions of Becke, Levy, or Parr to this volume). On the other hand, it is well-known that wave-functions can be improved systematically by increasing the number of Slater determinants used. Several atte作者: 辯論 時間: 2025-3-31 02:47 作者: 畸形 時間: 2025-3-31 06:22 作者: 格言 時間: 2025-3-31 10:08 作者: miscreant 時間: 2025-3-31 16:46 作者: 品牌 時間: 2025-3-31 19:42 作者: Senescent 時間: 2025-3-31 22:55
https://doi.org/10.1007/978-3-322-83494-2 gas phase. The ground state is calculated to have .E symmetry and the first excited state .A.. symmetry. Further calculations of low lying states of Fe(II)porphine show that both singlet and quintet spin states are higher in energy.作者: 未成熟 時間: 2025-4-1 05:06 作者: facilitate 時間: 2025-4-1 06:58
DMol Methodology and Applications, gas phase. The ground state is calculated to have .E symmetry and the first excited state .A.. symmetry. Further calculations of low lying states of Fe(II)porphine show that both singlet and quintet spin states are higher in energy.作者: GRAVE 時間: 2025-4-1 10:57
Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bondseeded to be approximated while the kinetic energy and the Coulomb repulsion terms of the Fock operator could be treated rather well within a periodic lattice, particularly if the so-called muffin-tin approximation (Slater, 1937) was made.作者: acetylcholine 時間: 2025-4-1 16:07
Nonlocal Correlation Energy Functionals and Coupling Constant Integration,ewed as minimizations with wavefunctions (or ensembles) which are simultaneously constrained to yield each trial density. For instance, the Hohenberg-Kohn F[n] for . has been identified as (Levy, 1979) . where n is the electron density. This constrained-search expression facilitates the discovery of properties of F[n] for computational purposes.
