標題: Titlebook: Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics; Selected proceedings Yan A. Wang,Mark Thachuk,Jean Maruani [打印本頁] 作者: Coagulant 時間: 2025-3-21 17:59
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書目名稱Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics讀者反饋
書目名稱Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics讀者反饋學科排名
作者: Detain 時間: 2025-3-21 23:17
Das Konzept der Entwicklungsaufgabent correlation factor . can occur as a power multiplying an orbital functional form (a . function) and/or in an exponent (producing .). Hylleraas functions in which each wave-function term contains at most one linear . factor define a method known as .. This paper reviews the analytical methods avail作者: antidepressant 時間: 2025-3-22 03:13 作者: 口味 時間: 2025-3-22 06:47
Ein Blick zurück auf die ?Jugend von heute“of the multicharged ions in plasmas, in particular, computing the electron-ion collision strengths, cross-sections etc. The approach is combined with relativistic many-body perturbation theory with the Debye shielding model Hamiltonian for electron-nuclear and electron-electron systems. The optimize作者: 憎惡 時間: 2025-3-22 10:12
Total Domination and Graph Products,quation approach and relativistic many-body perturbation theory (electron subsystem). The key feature of the theory is simultaneous accounting for the electromagnetic and strong pion-nuclear interactions by means of using the generalized radiation and strong pion-nuclear optical potentials. The nucl作者: TAP 時間: 2025-3-22 15:05 作者: TAP 時間: 2025-3-22 20:58
John Skinner,Alister Hart,Ashley Matthieso or more boron atoms are targeted for further study with ab initio methods (HF, B3LYP, and MP2) using modest basis sets (6-31G*, 6-31+G* and 6-311+G*). The ions identified for study are: [B.O.]., [B.O.(OH).]., [B.O.(OH).]., [B.O.(OH).]., [B.O.(OH).]., [B.O.(OH).]., [B.O.]., and [B.O.].. Some struct作者: CARE 時間: 2025-3-22 22:32
John Skinner,Alister Hart,Ashley Matthies, ab initio results are presented of molecular ortho- and metaboric acid, (tetrahydroxo)borate, and the hydrates of orthoboric acid and borate. The structures and vibrational frequencies are compared with experiment. Attempts to study their interconversion lead us to a discussion of oxodihydroxobora作者: lipoatrophy 時間: 2025-3-23 03:00 作者: 粗野 時間: 2025-3-23 09:20
https://doi.org/10.1007/978-3-642-27361-2-Plesset perturbation theory (MP2) in consideration of the effect of electron correlation. For both ionic clusters, we obtained the different stable geometries from the previous study by Drenck and coworkers (Int J Mass Spectrom 273:126–131, 2008) [.] with the density functional theory of Becke 3-pa作者: 吞下 時間: 2025-3-23 10:46 作者: Aspiration 時間: 2025-3-23 13:55 作者: liposuction 時間: 2025-3-23 20:54 作者: stratum-corneum 時間: 2025-3-23 22:15
Michael M. Morlock,Gerd Huber,Nick Bishoped using many-body theory for s, p and d-wave positrons of momenta up?to the positronium-formation threshold. The enhancement factors parametrize the effects of short-range electron-positron correlations which increase the annihilation probability beyond the independent-particle approximation. For a作者: cuticle 時間: 2025-3-24 05:41 作者: 廚房里面 時間: 2025-3-24 10:03
Complications of Total Hip Arthroplasty,-oxidant properties. In the arzanol molecule, the R of the COR group characterising acylphloroglucinols is a methyl group, and the two substituents in . to COR are an α-pyrone ring, bonded to the benzene ring through a methylene bridge, and a prenyl chain. The high number of hydrogen bond donor and 作者: Terrace 時間: 2025-3-24 12:59
Yan A. Wang,Mark Thachuk,Jean MaruaniIncludes state-of-the-art contributions featuring quantum chemistry from leaders in the field.Contains interdisciplinary content with a wide appeal.Of interest to experimentalists as well as theoretic作者: 顛簸下上 時間: 2025-3-24 18:43
Progress in Theoretical Chemistry and Physicshttp://image.papertrans.cn/c/image/234961.jpg作者: FEAT 時間: 2025-3-24 22:45 作者: Palpate 時間: 2025-3-25 00:19
https://doi.org/10.1007/978-3-319-74582-4Molecular structure; Molecular dynamics; Condensed matter systems; Molecular spectroscopy; Quantum chemi作者: 紅潤 時間: 2025-3-25 07:20 作者: Essential 時間: 2025-3-25 09:35 作者: Affluence 時間: 2025-3-25 11:42
An Ab Initio Study of Boric Acid, Borate, and their Interconversionte (the conjugate base of boric acid), and of the hydroxide-boric acid complex. It is hypothesized that the conversion of boric acid into borate proceeds via the oxodihydroxoborate intermediate. Finally, the calculated structures of hydroxodioxo- and trioxoborate are compared with experiment.作者: Kinetic 時間: 2025-3-25 18:36
Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Moleculaed from the obtained diabatic potential and another was calculated by DFT calculation. Diabatic potentials were also obtained using fewer reference points than conventional methods at various intermolecular distances. Finally, we discuss the resulting diabatic potential and non-diagonal elements in detail.作者: LEVER 時間: 2025-3-25 21:21
1567-7354 appeal.Of interest to experimentalists as well as theoreticThis edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in?Vancouver, Canada,作者: ARENA 時間: 2025-3-26 03:42 作者: reception 時間: 2025-3-26 06:02
Head Size and Metal-on-Metal BearingsBE. The clusters are found favor close-packed icosahedron structures in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. A range of spin multiplicities are investigated for each cluster and we present the minimum energy conformation along with the vertical and adiabatic ionization potentials.作者: 文件夾 時間: 2025-3-26 12:21 作者: 惡心 時間: 2025-3-26 13:30
John Skinner,Alister Hart,Ashley Matthies., postulated as the intermediate responsible for signal exchange between borate anion and boric acid in .B NMR. The B-O bond distances and general structures are in good agreement with both crystallographic data and previous ab initio calculations.作者: ironic 時間: 2025-3-26 17:35
Michael M. Morlock,Gerd Huber,Nick Bishopment factors for the core electron orbitals are also almost independent of the positron angular momentum. The largest enhancement factor (.) is found for the 5p orbital in Xe, while the values for the core orbitals are typically ..作者: 秘傳 時間: 2025-3-26 21:23 作者: Anterior 時間: 2025-3-27 03:09
A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Molecules., postulated as the intermediate responsible for signal exchange between borate anion and boric acid in .B NMR. The B-O bond distances and general structures are in good agreement with both crystallographic data and previous ab initio calculations.作者: 情節(jié)劇 時間: 2025-3-27 06:31
Enhancement Factors for Positron Annihilation on Valence and Core Orbitals of Noble-Gas Atomsment factors for the core electron orbitals are also almost independent of the positron angular momentum. The largest enhancement factor (.) is found for the 5p orbital in Xe, while the values for the core orbitals are typically ..作者: eucalyptus 時間: 2025-3-27 11:50
1567-7354 terested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.978-3-030-09028-9978-3-319-74582-4Series ISSN 1567-7354 Series E-ISSN 2215-0129 作者: 不如樂死去 時間: 2025-3-27 16:00
Ein Aufwachsen mit zahlreichen Anforderungenthe electron density at the bond critical points (.) alone can almost always pinpoint the weakest bond from the set of weak bonds, greatly reducing the amount of efforts in carrying out the calculations of the BDEs of the corresponding bonds.作者: rheumatism 時間: 2025-3-27 20:36
https://doi.org/10.1007/978-3-642-27361-2 in which one water molecule is located at the center of the cluster with hydrogen-bondings to . and HNO. fragments. Our results show that the hydrogen bond network of the core ion can be strongly perturbed by a single water molecule. We also discussed the relative abundance of conformers of these ionic clusters under a finite temperature.作者: 精致 時間: 2025-3-27 23:10 作者: hypnogram 時間: 2025-3-28 05:20
Ab Initio Investigations of Stable Geometries of the Atmospheric Negative Ion NO3?(HNO3)2 and Its Mo in which one water molecule is located at the center of the cluster with hydrogen-bondings to . and HNO. fragments. Our results show that the hydrogen bond network of the core ion can be strongly perturbed by a single water molecule. We also discussed the relative abundance of conformers of these ionic clusters under a finite temperature.作者: wall-stress 時間: 2025-3-28 07:29 作者: 厭倦嗎你 時間: 2025-3-28 14:02
Small Rhodium Clusters: A HF and DFT Study–IIIBE. The clusters are found favor close-packed icosahedron structures in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. A range of spin multiplicities are investigated for each cluster and we present the minimum energy conformation along with the vertical and adiabatic ionization potentials.作者: 意外的成功 時間: 2025-3-28 14:54 作者: Infelicity 時間: 2025-3-28 19:26 作者: CLAMP 時間: 2025-3-29 00:17 作者: Indelible 時間: 2025-3-29 06:16
John Skinner,Alister Hart,Ashley Matthiesed from the obtained diabatic potential and another was calculated by DFT calculation. Diabatic potentials were also obtained using fewer reference points than conventional methods at various intermolecular distances. Finally, we discuss the resulting diabatic potential and non-diagonal elements in detail.作者: MAOIS 時間: 2025-3-29 10:38 作者: Annotate 時間: 2025-3-29 13:27 作者: 歡呼 時間: 2025-3-29 18:07
Matrix Elements for Explicitly-Correlated Atomic Wave Functionst correlation factor . can occur as a power multiplying an orbital functional form (a . function) and/or in an exponent (producing .). Hylleraas functions in which each wave-function term contains at most one linear . factor define a method known as .. This paper reviews the analytical methods avail作者: 通情達理 時間: 2025-3-29 20:02
Effective Bond-Strength Indicators of performing numerous, tedious calculations of individual bond dissociation energies (BDEs) for all bonds within a molecule. Based on the commonly available structure-property indicators for bond strength, such as bond length (.), the Mulliken interatomic electron number (MIEN), the Wiberg bond or作者: 小淡水魚 時間: 2025-3-30 02:31
Advanced Relativistic Energy Approach in Electron-Collisional Spectroscopy of Multicharged Ions in Pof the multicharged ions in plasmas, in particular, computing the electron-ion collision strengths, cross-sections etc. The approach is combined with relativistic many-body perturbation theory with the Debye shielding model Hamiltonian for electron-nuclear and electron-electron systems. The optimize作者: 某人 時間: 2025-3-30 05:25
Relativistic Quantum Chemistry and Spectroscopy of Exotic Atomic Systems with Accounting for Strong quation approach and relativistic many-body perturbation theory (electron subsystem). The key feature of the theory is simultaneous accounting for the electromagnetic and strong pion-nuclear interactions by means of using the generalized radiation and strong pion-nuclear optical potentials. The nucl作者: Pepsin 時間: 2025-3-30 11:13 作者: AER 時間: 2025-3-30 16:07
A Crystallographic Review of Alkali Borate Salts and Ab Initio Study of Borate Ions/Moleculeso or more boron atoms are targeted for further study with ab initio methods (HF, B3LYP, and MP2) using modest basis sets (6-31G*, 6-31+G* and 6-311+G*). The ions identified for study are: [B.O.]., [B.O.(OH).]., [B.O.(OH).]., [B.O.(OH).]., [B.O.(OH).]., [B.O.(OH).]., [B.O.]., and [B.O.].. Some struct作者: 創(chuàng)新 時間: 2025-3-30 17:51 作者: 無底 時間: 2025-3-30 23:24
Construction of a Potential Energy Surface Based on a Diabatic Model for Proton Transfer in Moleculatate valence bond electronic wave functions as a diabatic basis, the diagonal and non-diagonal matrix elements in diabatic potential of water, ammonia, and imidazole pairs were obtained. The validity of the construction procedure was confirmed by comparing two adiabatic potentials: one was transform作者: Defense 時間: 2025-3-31 03:51 作者: Chivalrous 時間: 2025-3-31 07:15
A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogenree different hydrogen formal charges (positive, neutral and negative) were considered. In the case of positive hydrogen, it has been concluded that covalent bonding is formed between helium 1s orbital and hydrogen 1s orbital. Zero-point vibration energy was smaller than dissociation energy. It has 作者: acrobat 時間: 2025-3-31 09:27 作者: Optometrist 時間: 2025-3-31 17:23
