Готові списки джерел за темами / Quantum Chemical Interactions

Добірка наукової літератури з теми "Quantum Chemical Interactions"

Автор: Grafiati

Опубліковано: 7 вересня 2023

Оформте джерело за APA, MLA, Chicago, Harvard та іншими стилями

Оберіть тип джерела:

Зміст

Статті в журналах
Дисертації
Книги
Частини книг
Тези доповідей конференцій

Ознайомтеся зі списками актуальних статей, книг, дисертацій, тез та інших наукових джерел на тему "Quantum Chemical Interactions".

Біля кожної праці в переліку літератури доступна кнопка «Додати до бібліографії». Скористайтеся нею – і ми автоматично оформимо бібліографічне посилання на обрану працю в потрібному вам стилі цитування: APA, MLA, «Гарвард», «Чикаго», «Ванкувер» тощо.

Також ви можете завантажити повний текст наукової публікації у форматі «.pdf» та прочитати онлайн анотацію до роботи, якщо відповідні параметри наявні в метаданих.

Статті в журналах з теми "Quantum Chemical Interactions"

Khavryuchenko, Volodymyr D., Oleksiy V. Khavryuchenko, and Vladyslav V. Lisnyak. "Quantum Chemical Analysis of the Dielectric Constant Concept at Atomic Scale: an Interaction of Probing Point Charges with Silica Cristobalite-Like Cluster." Zeitschrift für Naturforschung A 61, no. 12 (December 1, 2006): 672–74. http://dx.doi.org/10.1515/zna-2006-1209.

Повний текст джерела

Анотація:

The quantum chemically simulated interaction of probing point charges with the silica cristobalite-like cluster Si48O122H52 [= Si48O70(OH)52] proves that the macroscopic dielectric constant can not be used at atomic scale distances due to quantum chemical interactions.

Стилі APA, Harvard, Vancouver, ISO та ін.

Parthasarathi, R., Jianhui Tian, Antonio Redondo, and S. Gnanakaran. "Quantum Chemical Study of Carbohydrate–Phospholipid Interactions." Journal of Physical Chemistry A 115, no. 45 (November 17, 2011): 12826–40. http://dx.doi.org/10.1021/jp204015j.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Brandenburg, Jan Gerit, Manuel Hochheim, Thomas Bredow, and Stefan Grimme. "Low-Cost Quantum Chemical Methods for Noncovalent Interactions." Journal of Physical Chemistry Letters 5, no. 24 (December 2014): 4275–84. http://dx.doi.org/10.1021/jz5021313.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Tecmer, Paweł, Frank Schindler, Aleksandra Leszczyk, and Katharina Boguslawski. "Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions." Physical Chemistry Chemical Physics 22, no. 19 (2020): 10845–52. http://dx.doi.org/10.1039/d0cp01068e.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Anugrah, Daru Seto Bagus, Laura Virdy Darmalim, Muhammad Rifky Irwanto Polanen, Permono Adi Putro, Nurwarrohman Andre Sasongko, Parsaoran Siahaan, and Zeno Rizqi Ramadhan. "Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules." Gels 8, no. 11 (October 31, 2022): 703. http://dx.doi.org/10.3390/gels8110703.

Повний текст джерела

Анотація:

The abundance of applications of alginates in aqueous surroundings created by their interactions with water is a fascinating area of research. In this paper, computational analysis was used to evaluate the conformation, hydrogen bond network, and stabilities for putative intermolecular interactions between alginate dimers and water molecules. Two structural forms of alginate (alginic acid, alg, and sodium alginate, SA) were evaluated for their interactions with water molecules. The density functional theory (DFT-D3) method at the B3LYP functional and the basis set 6-31++G** was chosen for calculating the data. Hydrogen bonds were formed in the Alg-(H2O)n complexes, while the SA-(H2O)n complexes showed an increase in Van der Walls interactions and hydrogen bonds. Moreover, in the SA-(H2O)n complexes, metal-nonmetal bonds existed between the sodium atom in SA and the oxygen atom in water (Na…O). All computational data in this study demonstrated that alginate dimers and water molecules had moderate to high levels of interaction, giving more stability to their complex structure.

Стилі APA, Harvard, Vancouver, ISO та ін.

Pandey, Sarvesh Kumar, Mohammad Faheem Khan, Shikha Awasthi, Reetu Sangwan, and Sudha Jain. "A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid." Australian Journal of Chemistry 70, no. 3 (2017): 328. http://dx.doi.org/10.1071/ch16406.

Повний текст джерела

Анотація:

The topological features of the charge densities, ρ(r), and the chemical reactivity of two most biologically relevant and chemically interesting scaffold systems i.e. trans-communic acid and imbricatolic acid have been determined using density functional theory. To identify, characterize, and quantify efficiently, the non-covalent interactions of the atoms in the molecules have been investigated quantitatively using Bader's quantum theory of atoms-in-molecules (QTAIM) technique. The bond path is shown to persist for a range of weak H···H as well as C···H internuclear distances (in the range of 2.0–3.0 Å). These interactions exhibit all the hallmarks of a closed-shell weak interaction. To get insights into both systems, chemical reactivity descriptors, such as HOMO–LUMO, ionization potential, and chemical hardness, have been calculated and used to probe the relative stability and chemical reactivity. Some other useful information is also obtained with the help of several other electronic parameters, which are closely related to the chemical reactivity and reaction paths of the products investigated. Trans-communic acid seems to be chemically more sensitive when compared with imbricatolic acid due to its experimentally observed higher half-maximal inhibitory concentration (bioactivity parameter) value, which is in accordance with its higher chemical reactivity as theoretically predicted using density functional theory-based reactivity index. The quantum chemical calculations have also been performed in solution using different solvents, and the relative order of their structural and electronic properties as well as QTAIM-based parameters show patterns similar to those observed in gas phase only. This study further exemplifies the use and successful application of the bond path concept and the quantum theory of atoms-in-molecules.

Стилі APA, Harvard, Vancouver, ISO та ін.

Parthasarathi, Ramakrishnan, Jianhui Tian, and S. Gnanakaran. "Elucidation of Carbohydrate-Phospholipid Interactions - a Quantum Chemical Study." Biophysical Journal 100, no. 3 (February 2011): 332a. http://dx.doi.org/10.1016/j.bpj.2010.12.2017.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Beran, S., and L. Kubelkova. "Quantum chemical study of interactions of ketones with zeolites." Journal of Molecular Catalysis 39, no. 1 (January 1987): 13–19. http://dx.doi.org/10.1016/0304-5102(87)80043-3.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Buglak, Andrey A., Ruslan R. Ramazanov, and Alexei I. Kononov. "Silver cluster–amino acid interactions: a quantum-chemical study." Amino Acids 51, no. 5 (March 21, 2019): 855–64. http://dx.doi.org/10.1007/s00726-019-02728-z.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Moha, Verena, Michael Giese, Richard Moha, Markus Albrecht та Gerhard Raabe. "Quantum-Chemical Investigations on the Structural Variability of Anion–π Interactions". Zeitschrift für Naturforschung A 69, № 7 (1 липня 2014): 339–48. http://dx.doi.org/10.5560/zna.2014-0031.

Повний текст джерела

Анотація:

The structural versatility of anion-p interactions was investigated computationally. Employing quantum-chemically optimized structures of a series of C6H6-nFn/Br- complexes and the Coulomb law together with the London formula to calculate the electrostatic and the dispersion energy of the interaction between the anion and the π-system led to the result that up to the number of n = 2 due to a significantly repulsive electrostatic energy of interaction the dispersion energy is not sufficient to stabilize such structures in the gas phase where the anion is located above the plane defined by the aromatic ring. The energy surfaces resulting from the interaction of bromide anions with isolated arenes bearing varying numbers of fluorine atoms in different positions of the aromatic ring also show a pronounced dependency on the subsitution pattern of the aromatic system. Depending on the nature of the electron withdrawing group and its position, the energy surface can have a sharply defined energetically low minimum, in which the anion is ‘fixed’. Other substitution patterns result in very flat energy surfaces, and even a surface with more than two local minima within the scanned area was found. Thus, our study reveals the reason for the experimentally observed structural versatility depending on the substitution pattern in the solid state.

Стилі APA, Harvard, Vancouver, ISO та ін.

Більше джерел

Дисертації з теми "Quantum Chemical Interactions"

Gkionis, Konstantinos. "Quantum chemical studies of metal-DNA interactions." Thesis, Cardiff University, 2010. http://orca.cf.ac.uk/55045/.

Повний текст джерела

Анотація:

A series of density functional theory (DFT) and quantum mechanics/molecular mechanics (QM/MM) calculations are used to investigate the binding of platinum and ruthenium anticancer drugs to DNA. The qualitative and quantitative features of Becke's half-and-half (BHandH) functional for calculating geometries, binding energies and harmonic frequencies of non- covalently bound systems are tested and the intermolecular interactions are characterised and quantified using the QTAIM electron densities. Application of this DFT-QTAIM approach to complexes of the type (n6-arene)Ru(en)(nucleobase) 2+ shows a clear preference for binding at guanine over any other base both in gas phase and in aqueous solution, a trend explained on the basis of QTAIM and molecular orbital data. Key parameters of the QM/MM methodology within the ONIOM scheme and efficient geometry optimisation strategies are examined for applications involving DNA oligonucleotides. Calculations on cis- Pt(NH3)2 2+ (cisplatin) bound to d(CpCpTpGpGpTpCpC).(GpGpApCpCpApGpG) reveal that proper consideration of the electrostatics between the QM an MM regions can lead to acceptable geometries, especially when explicit solvent molecules are present. This approach is used to explore the effects of methyl substitution on the binding of a series of Pt(en)2+ (en: ethylenediamine) complexes to dinucleotides. Among the examined methyl derivatives, significant differences are observed for the variants whose en nitrogen atoms are multiply methylated. Binding energies are found to be in excellent correlation with in vitro cytotoxicity data expressed as -log(IC5o). The above mentioned cisplatin-oligonucleotide complex is compared against three clinically approved platinum drugs (carboplatin, heptaplatin and lobaplatin). Calculations on truncated models show a stronger binding for cisplatin among the four complexes and numerous intermolecular interactions are located via QTAIM analysis in the lobaplatin and heptaplatin complexes. Additionally, subtle differences in key geometrical parameters are observed among the complexes around the sites of platination, with the exception of unusually short interplanar base - base distances in the complexes of loba- and heptaplatin. Finally, the same QM/MM methodology is applied to oligonucleotide sequences of five base pairs that contain difluorotoluene or mismatched base pairs, which are shown to be too flexible to be optimised at reliable structures at the chosen level of truncation. Comparisons among obtained structures using different input parameters further validate the followed QM/MM approach.

Стилі APA, Harvard, Vancouver, ISO та ін.

Katukuri, Vamshi Mohan. "Quantum chemical approach to spin-orbit excitations and magnetic interactions in iridium oxides." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-160735.

Повний текст джерела

Анотація:

In the recent years, interest in TM oxides with 5d valence electrons has grown immensely due to the realization of novel spin-orbit coupled ground states. In these compounds, e.g., iridates and osmates, the intriguing situation arises where the spin-orbit and electron-electron interactions meet on the same energy scale. This has created a new window of interest in these compounds since the interplay of crystal field effects, local multiplet physics, spin-orbit couplings, and intersite hopping can offer novel types of correlated ground states and excitations. In 5d5 iridates, a spin-orbit entangled j = 1/2 Mott insulating state has been realized recently. A remarkable feature of such a ground state is that it gives rise to anisotropic magnetic interactions. The 2D honeycomb-lattice 213 iridium oxides, A2IrO3 (A=Li,Na), have been put forward to host highly anisotropic bond-dependent spin-spin interactions that resemble the Kitaev spin model, which supports various types of topological phases relevant in quantum computing. The 2D square-lattice 214 iridates Sr2IrO4 and Ba2IrO4 are, on the other hand, appealing because of their perceived structural and magnetic simi- larity to La2CuO4, the mother compound of the cuprate high-Tc superconductors. This has promoted the latter iridium oxide compounds as novel platforms for the search of high-Tc superconductivity. To put such considerations on a firm footing, it is essential to quantify the different coupling strengths and energy scales, as they for instance appear in effective Hamiltonian descriptions of these correlated systems. Moreover, it is important to correctly describe their effects. In this thesis, the electronic structure and magnetic properties of 5d5 (mainly 214 and 213) iridates are studied using wave-function-based quantum chemistry methods. These methods are fully ab initio and are capable of accurately treating the electron-electron interactions without using any ad hoc parameters. The spin-orbit entangled j = 1/2 ground state in 214, 213 and other lower symmetry Sr3CuIrO6 and Na4Ir3O8 iridates is first analyzed in detail, by studying the local electronic structure of the 5d5 Ir4+ ion. We establish that the longer-range crystal anisotropy, i.e., low-symmetry fields related to ionic sites beyond the nearest neighbor oxygen cage, strongly influence the energies of Ir d levels. The ground state in all the compounds studied is j = 1/2 like with admixture from j ≃ 3/2 states ranging from 1 – 15 %. Further, the average j ≃ 1/2 → j ≃ 3/2 excitation energy we find is around 0.6 eV. The NN magnetic exchange interactions we computed for 214 iridates are predominantly isotropic Heisenberg-like with J ~ 60 meV, 3 – 4 times smaller than found in isostructural copper oxides. However, the anisotropic interactions are an order of magnitude larger than those in cuprates. Our estimates are in excellent agreement with those extracted from experiments, e.g., resonant inelastic x-ray scattering measurements. For the 213 honeycomb-lattice Na2IrO3 our calculations show that the relevant spin Hamiltonian contains further anisotropic terms beyond the Kitaev-Heisenberg model. Nevertheless, we predict that the largest energy scale is the Kitaev interaction, 10 to 20 meV, while the Heisenberg superexchange and off-diagonal symmetric anisotropic couplings are significantly weaker. In the sister compound Li2IrO3, we find that the structural inequivalence between the two types of Ir-Ir links has a striking influence on the effective spin Hamiltonian, leading in particular to two very different NN superexchange pathways, one weakly AF (~ 1 meV) and another strongly FM (−19 meV). The latter gives rise to rigid spin-1 triplets on a triangular lattice.

Стилі APA, Harvard, Vancouver, ISO та ін.

Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

Повний текст джерела

Анотація:

In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix propagation. The state-to-state probabilities and integral and differential cross sections show the reaction to be primarily vibrationally adiabatic and backwards scattered. Quantum properties such as heavy-light-heavy oscillating reactivity and resonance features significantly influence the reaction dynamics. Deuterium substitution at the primary site is the dominant kinetic isotope effect. Thermal rate constants are in excellent agreement with experiment. The method is also applied to the study of electronically nonadiabatic transitions in the CH3 + HCl <--> CH4 + Cl(2PJ) reaction. Electrovibrational basis sets are used to construct the close-coupled equations, which are solved via Rmatrix propagation using a system of three potential energy surfaces coupled by spin-orbit interaction. Ground and excited electronic surfaces are developed using a 29-parameter double-Morse function with ab initio data at the CCSD(T)/ccpV( Q+d)Z-dk//MP2/cc-pV(T+d)Z-dk level of theory, and with basis set extrapolated data, both corrected via curvilinear projected spectator zero-point energies. Coupling surfaces are developed by fitting MCSCF/cc-pV(T+d)Z-dk ab initio spin orbit constants to 8-parameter functions. Scattering calculations are performed for the ground adiabatic and coupled surface models, and reaction probabilities, thermal rate constants and integral and differential cross sections are presented. Thermal rate constants on the basis set extrapolated surface are in excellent agreement with experiment. Characterisation of electronically nonadiabatic nonreactive and reactive transitions indicate the close correlation between vibrational excitation and nonadiabatic transition. A model for comparing the nonadiabatic cross section branching ratio to experiment is discussed.

Стилі APA, Harvard, Vancouver, ISO та ін.

Sure, Rebecca [Verfasser]. "Evaluation and Development of Quantum Chemical Methodologies for Noncovalent Interactions and Supramolecular Thermochemistry / Rebecca Sure." Bonn : Universitäts- und Landesbibliothek Bonn, 2016. http://d-nb.info/1096329867/34.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

ALESSANDRINI, Silvia. "Modelling Weak Interactions in the Gas Phase: From Rotational Spectroscopy to Reaction Rates Using Accurate Quantum-Chemical Approaches." Doctoral thesis, Scuola Normale Superiore, 2022. http://hdl.handle.net/11384/124922.

Повний текст джерела

Анотація:

During these four years of PhD, my research was focused on structural, energetic and spectroscopic characterisation of stable and reactive systems in the gas phase. A special focus has been put on the theoretical description of non-covalent interactions (NCIs) as they occur in the gas phase. The interest on these chemical bonds arises from the fact that they play a key role in many aspects of life. Indeed, they are responsible for the folding of proteins and characterise the shape of DNA and RNA. The same types of interactions drive self-assembling processes and the interaction between a receptor and its ligands. Furthermore, NCIs can influence chemical reactions by favouring one conformer with respect to others in a given pathway and they can also affect the structure of reactive intermediates and transition states. Usually, these phenomena are not due to a single interaction but to the sum of several hundreds (or thousands) non-covalent contacts occurring simultaneously and in a cooperative manner. Therefore, it is rather difficult to elucidate the type of interactions occurring and their effects on the molecular structures involved. However, one can aim at studying models of such weak bonds through the analysis of prototypical single NCIs occurring in an isolated environment. This idea can be exploited thanks to experimental methods based on rotational spectroscopy, which is an intrinsic high-resolution technique working exclusively in the gas phase, but also thanks to quantum chemistry. Rotational spectroscopy can unveil the interaction occurring in a binary system where two molecules interact and it is able to point out the effects of non-covalent interactions on the molecular structures of the fragments involved. On the other hand, quantum chemical simulations allow for: (i) exploration of the potential energy surface (PES) of the bimolecular system, thus identifying all the possible isomers that can arise from the contacts of two fragments, also in the case of reactive PESs; (ii) accurate energetic studies and decomposition of the energy to unveil the nature of the interaction; (iii) providing ab initio data useful to guide the interpretation of experimental spectra, which can be difficult to analyse due to several factors. Currently, state-of-the-art information on non-covalent complexes are obtained via a strong interplay of rotational spectroscopy and quantum chemistry. However, computational simulations show some limitations due to the challenge of accurately describing NCIs; indeed, they are extremely sensitive to the level of theory employed and an effective compromise between accuracy and computational cost is always difficult. In this context, my PhD thesis aimed at developing accurate computational models to treat medium-sized systems (20-30 atoms) dominated by NCIs such as intermolecular (binary) complexes in the gas phase, to support and/or complement experimental rotational spectroscopy, as well as reactive intermediates and transition states, to accurately describe reaction pathways. The developed models are able to provide reliable estimates for both energies and geometries. These approaches are based on coupled-cluster techniques including single and double excitations and a perturbative treatment of triples (CCSD(T) method). To reduce the computational cost without degrading the accuracy, the CCSD(T) method is employed in conjunction with Møller-Plesset perturbation theory to the second order (MP2) to account for the extrapolation to the complete basis set (CBS) limit and the core-valence correlation effects. Standard methods and their explicitly correlated counterparts, i.e., CCSD(T)-F12 and MP2-F12, have been employed. The thesis will describe how these new computational models have been built based on accurate reference data reported in the literature and the fundamental role played by diffuse functions in the basis sets. Then, the focus will move on the discussion of several examples where the new computational models, namely junChS and junChS-F12, have been used to characterise energies and structures of non-covalent complexes such as the complex between sulfur dioxide and dimethyl sulfide (SO2-DMS), the benzofuran-formaldehyde complex (C8H6OH2CO), and the trifluoroacetophenone-water (CF3COC6H5 –H2O) complex. The thesis will also address the performances of the junChS model in the case of astrochemically relevant reaction pathways, where the energetic barriers play a key role in establishing reliable reaction rate coefficients. Also in this case, a few examples will be given considering the reactions between methanimine (CH2NH) and the CP radical, between oxirane (c-C2H4O) and the CN radical, and between propene (C3H6) and the C3N radical. In these cases, the developed models had to provide accurate energies, not only for closed-shell species (all paired electrons), but also for structures with an unpaired electron (doublet state, open-shell), which are troublesome electronic configurations to describe from the theoretical point of view.

Стилі APA, Harvard, Vancouver, ISO та ін.

Kleimaier, Dennis [Verfasser], and Lothar [Akademischer Betreuer] Schad. "Exploring Protein Interactions with 23Na Triple-quantum MRS and 1H Chemical Exchange Saturation Transfer MRI / Dennis Kleimaier ; Betreuer: Lothar Schad." Heidelberg : Universitätsbibliothek Heidelberg, 2021. http://d-nb.info/1227155832/34.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Kleimaier, Dennis [Verfasser], and Lothar R. [Akademischer Betreuer] Schad. "Exploring Protein Interactions with 23Na Triple-quantum MRS and 1H Chemical Exchange Saturation Transfer MRI / Dennis Kleimaier ; Betreuer: Lothar Schad." Heidelberg : Universitätsbibliothek Heidelberg, 2021. http://nbn-resolving.de/urn:nbn:de:bsz:16-heidok-293608.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Jaiyong, Panichakorn. "Computational modelling of ligand shape and interactions for medicines design." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-ligand-shape-and-interactions-for-medicines-design(28d49921-447f-4ea1-aaf2-aa764f45b2f2).html.

Повний текст джерела

Анотація:

Computational methods have been extensively developed at various levels of approximation in recent years to model biomolecular interactions and for rational drug design. This research work aims to explore the feasibility of using quantum mechanical (QM) methods within the two broad categories of in silico ligand-based and structure-based drug design. First, density functional theory at the M06L level of theory was employed to examine structure-activity relationships of boron-based heterocyclic compounds, anti-inflammatory inhibitors targetting the interleukin-1β (IL-1β) cytokine. Our findings from computed energies and shapes of the molecular orbitals provide understanding of electronic effects associated with the inhibitory activity. We also found that the boron atom, specifically its electrostatic polarity, appears to be essential for the anti-IL-1β activity as evidenced by the biological assay of non-boron analogues selected from the ligand-based virtual screening results. Secondly, we aimed to dock ligands at the active sites of zinc-containing metalloproteins with reasonable computational cost and with accuracy. Therefore, an in-house docking scheme based on a Monte Carlo sampling algorithm using the semiempirical PM6/AMBER force field scoring function was compiled for the first time within the Gaussian 09 program. It was applied to four test cases, docking to cytidine deaminase and human carbonic anhydrase II proteins. The docking results show the method’s promise in resolving false-positive docking poses and improving the predicted binding modes over a conventional docking scheme. Finally, semiempirical QM methods which include dispersion and hydrogen-bond corrections were assessed for modelling conformations of β-cyclodextrin (βCD) and their adsorption on graphene. The closed in vacuo βCD cccw conformer was found to be in the lowest energy, in good agreement with previous ab initio QM studies. DFTB3, PM6-DH2 and PM7 methods were applied to model the intermolecular interactions of large βCD/graphene complexes, over a thousand atoms in size. We found that the binding preference of βCD on graphene is in a closed conformation via its C2C3 rim, agreeing with reported experimental and computational findings.

Стилі APA, Harvard, Vancouver, ISO та ін.

Bandyopadhyay, Avra Sankar. "Light Matter Interactions in Two-Dimensional Semiconducting Tungsten Diselenide for Next Generation Quantum-Based Optoelectronic Devices." Thesis, University of North Texas, 2020. https://digital.library.unt.edu/ark:/67531/metadc1752376/.

Повний текст джерела

Анотація:

In this work, we explored one material from the broad family of 2D semiconductors, namely WSe2 to serve as an enabler for advanced, low-power, high-performance nanoelectronics and optoelectronic devices. A 2D WSe2 based field-effect-transistor (FET) was designed and fabricated using electron-beam lithography, that revealed an ultra-high mobility of ~ 625 cm2/V-s, with tunable charge transport behavior in the WSe2 channel, making it a promising candidate for high speed Si-based complimentary-metal-oxide-semiconductor (CMOS) technology. Furthermore, optoelectronic properties in 2D WSe2 based photodetectors and 2D WSe2/2D MoS2 based p-n junction diodes were also analyzed, where the photoresponsivity R and external quantum efficiency were exceptional. The monolayer WSe2 based photodetector, fabricated with Al metal contacts, showed a high R ~502 AW-1 under white light illumination. The EQE was also found to vary from 2.74×101 % - 4.02×103 % within the 400 nm -1100 nm spectral range of the tunable laser source. The interfacial metal-2D WSe2 junction characteristics, which promotes the use of such devices for end-use optoelectronics and quantum scale systems, were also studied and the interfacial stated density Dit in Al/2D WSe2 junction was computed to be the lowest reported to date ~ 3.45×1012 cm-2 eV-1. We also examined the large exciton binding energy present in WSe2 through temperature-dependent Raman and photoluminescence spectroscopy, where localized exciton states perpetuated at 78 K that are gaining increasing attention for single photon emitters for quantum information processing. The exciton and phonon dynamics in 2D WSe2 were further analyzed to unveil other multi-body states besides localized excitons, such as trions whose population densities also evolved with temperature. The phonon lifetime, which is another interesting aspect of phonon dynamics, is calculated in 2D layered WSe2 using Raman spectroscopy for the first time and the influence of external stimuli such as temperature and laser power on the phonon behavior was also studied. Furthermore, we investigated the thermal properties in 2D WSe2 in a suspended architecture platform, and the thermal conductivity in suspended WSe2 was found to be ~ 1940 W/mK which was enhanced by ~ 4X when compared with substrate supported regions. We also studied the use of halide-assisted low-pressure chemical vapor deposition (CVD) with NaCl to help to reduce the growth temperature to ∼750 °C, which is lower than the typical temperatures needed with conventional CVD for realizing 1L WSe2. The synthesis of monolayer WSe2 with high crystalline and optical quality using a halide assisted CVD method was successfully demonstrated where the role of substrate was deemed to play an important role to control the optical quality of the as-grown 2D WSe2. For example, the crystalline, optical and optoelectronics quality in CVD-grown monolayer WSe2 found to improve when sapphire was used as the substrate. Our work provides fundamental insights into the electronic, optoelectronic and quantum properties of WSe2 to pave the way for high-performance electronic, optoelectronic, and quantum-optoelectronic devices using scalable synthesis routes.

Стилі APA, Harvard, Vancouver, ISO та ін.

Katukuri, Vamshi Mohan [Verfasser], den Brink Jeroen [Akademischer Betreuer] van, and Hermann [Akademischer Betreuer] Stoll. "Quantum chemical approach to spin-orbit excitations and magnetic interactions in iridium oxides / Vamshi Mohan Katukuri. Gutachter: Jeroen van den Brink ; Hermann Stoll. Betreuer: Jeroen van den Brink." Dresden : Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://d-nb.info/1069096342/34.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Більше джерел

Книги з теми "Quantum Chemical Interactions"

Molecular quantum electrodynamics: Theory of long-range intermolecular interactions. Hoboken, N.J: Wiley, 2010.

Знайти повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Cooksy, Andrew. Physical Chemistry: Quantum Chemistry and Molecular Interactions. Pearson Education, Limited, 2013.

Знайти повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Cooksy, Andrew. Physical Chemistry: Quantum Chemistry and Molecular Interactions. Pearson Education, Limited, 2013.

Знайти повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Autschbach, Jochen. Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.001.0001.

Повний текст джерела

Анотація:

‘Quantum Theory for Chemical Applications (QTCA): From basic concepts to advanced topics’ is an introduction to quantum theory for students and practicing researchers in chemistry, chemical engineering, or materials chemistry. The text is self-contained such that only knowledge of high school physics, college introductory calculus, and college general chemistry is required, and it features many worked-out exercises. QTCA places special emphasis on the orbital models that are central to chemical applications of quantum theory. QTCA treats the important basic topics that a quantum theory text for chemistry must cover, and less-often treated models, such as the postulates of quantum theory and the mathematical background, the particle in a box, in a cylinder, and in a sphere, the harmonic oscillator and molecular vibrations, atomic and molecular orbitals, electron correlation, perturbation theory, and the basic aspects of various spectroscopies. Additional basic and advanced topics advanced topics that are covered in QTCA are band structure theory, relativistic quantum theory and its relevance to chemistry, the interactions of atoms and molecules with electromagnetic fields, and response theory. Finally, while it is not primarily a guide to computational chemistry, QTCA provides a solid theoretical background for many of the quantum chemistry methods used in contemporary research and in undergraduate computational chemistry laboratory courses. The text includes several appendices with important mathematical background, such as linear algebra and point group symmetry.

Стилі APA, Harvard, Vancouver, ISO та ін.

Cooksy, Andrew. Physical Chemistry: Quantum Chemistry and Molecular Interactions, Books a la Carte Edition. Pearson Education, 2013.

Знайти повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Goodisman, Jerry, and Ernest M. Loebl. Diatomic Interaction Potential Theory: Applications. Elsevier Science & Technology Books, 2013.

Знайти повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Goodisman, Jerry. Diatomic Interaction Potential Theory: Fundamentals. Elsevier Science & Technology Books, 2012.

Знайти повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Nitzan, Abraham. Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.001.0001.

Повний текст джерела

Анотація:

This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics. The applications discussed are among the most fundamental processes that underlie physical, chemical and biological phenomena in complex systems. The first part of the book starts with a general review of basic mathematical and physical methods (Chapter 1) and a few introductory chapters on quantum dynamics (Chapter 2), interaction of radiation and matter (Chapter 3) and basic properties of solids (chapter 4) and liquids (Chapter 5). In the second part the text embarks on a broad coverage of the main methodological approaches. The central role of classical and quantum time correlation functions is emphasized in Chapter 6. The presentation of dynamical phenomena in complex systems as stochastic processes is discussed in Chapters 7 and 8. The basic theory of quantum relaxation phenomena is developed in Chapter 9, and carried on in Chapter 10 which introduces the density operator, its quantum evolution in Liouville space, and the concept of reduced equation of motions. The methodological part concludes with a discussion of linear response theory in Chapter 11, and of the spin-boson model in chapter 12. The third part of the book applies the methodologies introduced earlier to several fundamental processes that underlie much of the dynamical behaviour of condensed phase molecular systems. Vibrational relaxation and vibrational energy transfer (Chapter 13), Barrier crossing and diffusion controlled reactions (Chapter 14), solvation dynamics (Chapter 15), electron transfer in bulk solvents (Chapter 16) and at electrodes/electrolyte and metal/molecule/metal junctions (Chapter 17), and several processes pertaining to molecular spectroscopy in condensed phases (Chapter 18) are the main subjects discussed in this part.

Стилі APA, Harvard, Vancouver, ISO та ін.

Basu, Prasanta Kumar, Bratati Mukhopadhyay, and Rikmantra Basu. Semiconductor Nanophotonics. Oxford University PressOxford, 2022. http://dx.doi.org/10.1093/oso/9780198784692.001.0001.

Повний текст джерела

Анотація:

Abstract Nanometre sized structures made of semiconductors, insulators and metals and grown by modern growth technologies or by chemical synthesis exhibit novel electronic and optical phenomena due to confinement of electrons and photons. Strong interactions between electrons and photons in narrow regions lead to inhibited spontaneous emission, thresholdless laser operation, and Bose Einstein condensation of exciton-polaritons in microcavities. Generation of sub-wavelength radiation by surface Plasmon-polaritons at metal-semiconductor interfaces, creation of photonic band gap in dielectrics, and realization of nanometer sized semiconductor or insulator structures with negative permittivity and permeability, known as metamaterials, are further examples in the area of nanophotonics. The studies help develop Spasers and plasmonic nanolasers of subwavelength dimensions, paving the way to use plasmonics in future data centres and high speed computers working at THz bandwidth with less than a few fJ/bit dissipation. The present book intends to serveas a textbook for graduate students and researchers intending to have introductory ideas of semiconductor nanophotonics. It gives an introduction to electron-photon interactions in quantum wells, wires and dots and then discusses the processes in microcavities, photonic band gaps and metamaterials and related applications. The phenomena and device applications under strong light-matter interactions are discussed by mostly using classical and semi-classical theories. Numerous examples and problems accompany each chapter.

Стилі APA, Harvard, Vancouver, ISO та ін.

Henriksen, Niels Engholm, and Flemming Yssing Hansen. Unimolecular Reactions. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198805014.003.0007.

Повний текст джерела

Анотація:

This chapter considers unimolecular reactions; photo-induced reactions, that is, true unimolecular reactions; and reactions initiated by collisional activation, that is, apparent unimolecular reactions where it is assumed that the time scales for activation and subsequent reaction are well separated. Elements of classical and quantum dynamical descriptions are discussed, including Slater theory and the quantum mechanical description of photo-induced reactions. Statistical theories aiming at the calculation of micro-canonical as well as canonical rate constants are discussed, including a detailed discussion of RRKM theory. It concludes with a discussion of femtochemistry, that is, the observation and control of chemical dynamics using femtosecond pulses of electromagnetic radiation, focusing on the control of unimolecular reactions via the interaction with coherent light; that is, laser control.

Стилі APA, Harvard, Vancouver, ISO та ін.

Частини книг з теми "Quantum Chemical Interactions"

Amann, Anton. "Chemical Reactions in the Framework of Single Quantum Systems." In Intermolecular Interactions, 9–24. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-4829-4_3.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

ángyán, János G., and Gábor Náray-Szabó. "Chemical Fragmentation Approach to the Quantum Chemical Description of Extended Systems." In Theoretical Treatment of Large Molecules and Their Interactions, 1–49. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-58183-0_1.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Minkin, Vladimir I., Boris Ya Simkin, and Ruslan M. Minyaev. "Orbital Interactions and the Pathway of a Chemical Reaction." In Quantum Chemistry of Organic Compounds, 106–15. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-75679-5_4.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Wahlgren, U., and P. Siegbahn. "Quantum Chemical Models of Chemisorption on Metal Surfaces." In Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces, 199–249. Dordrecht: Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2822-3_10.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Kasai, Toshio, King-Chuen Lin, Po-Yu Tsai, Masaaki Nakamura, Dock-Chil Che, Federico Palazzetti, and Balaganesh Muthiah. "Chemical Reaction Kinetics and Dynamics Re-Considered: Exploring Quantum Stereodynamics—From Line to Plane Reaction Pathways and Concerted Interactions." In Quantum Science, 67–156. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-4421-5_3.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Ruette, Fernando, Anibal Sierraalta, and Antonio Hernandez. "Quantum Mechanical Calculations of Chemical Interactions on Transition Metal Surfaces." In Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis, 253–359. Dordrecht: Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-017-2825-6_9.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Šponer, Jiří, Judit E. Šponer, and Neocles B. Leontis. "Quantum Chemical Studies of Recurrent Interactions in RNA 3D Motifs." In Nucleic Acids and Molecular Biology, 239–79. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-25740-7_12.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Dolin, S. P., A. A. Levin, T. Yu Mikhailova, and M. V. Solin. "Quantum-Chemical Approach to Zero-Dimensional Antiferroelectrics and Quantum Paraelectrics of the K3H(SO4)2 Family." In Vibronic Interactions: Jahn-Teller Effect in Crystals and Molecules, 263–68. Dordrecht: Springer Netherlands, 2001. http://dx.doi.org/10.1007/978-94-010-0985-0_30.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Zhang, Tianhao, Irina Kuznetsova, Lijun Yang, Alan D. Bristow, Xingcan Dai, Xiaoqin Li, Torsten Meier, et al. "Ultrafast Coherent Interactions in Quantum Wells Studied by Two-Dimensional Fourier Transform Spectroscopy." In Springer Series in Chemical Physics, 247–49. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-95946-5_80.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Eckard, Simon M., Andrea Frank, Ionut Onila, and Thomas E. Exner. "Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches." In Challenges and Advances in Computational Chemistry and Physics, 157–73. Dordrecht: Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-90-481-2853-2_8.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Тези доповідей конференцій з теми "Quantum Chemical Interactions"

Jose, Meera, T. Sakthivel, Hrisheekesh T. Chandran, R. Nivea, and V. Gunasekaran. "Investigation of quantum confinement behavior of zinc sulphide quantum dots synthesized via various chemical methods." In LIGHT AND ITS INTERACTIONS WITH MATTER. AIP Publishing LLC, 2014. http://dx.doi.org/10.1063/1.4898258.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Chavda, Bhavin R., Sahaj A. Gandhi, Rahul P. Dubey, Urmila H. Patel, and Vijay M. Barot. "A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946302.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Puzzarini, Cristina, Walther Caminati, Vincenzo Barone, Fanny Vazart, Nicola Tasinato, and Lorenzo Spada. "NON-COVALENT INTERACTIONS AND INTERNAL DYNAMICS IN PYRIDINE-AMMONIA: A COMBINED QUANTUM-CHEMICAL AND MICROWAVE SPECTROSCOPY STUDY." In 72nd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2017. http://dx.doi.org/10.15278/isms.2017.rh08.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Ivanova, Bojidarka, and Michael Spiteller. "Mass spectrometric and quantum chemical treatments of molecular and ionic interactions of apigenine-O-glucoside – stochastic dynamics." In 7th International Electronic Conference on Medicinal Chemistry. Basel, Switzerland: MDPI, 2021. http://dx.doi.org/10.3390/ecmc2021-11340.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Jiang, Lan, and Hai-Lung Tsai. "A Combined Model and Its Verification for Femtosecond-Pulse Materials Interactions." In 2008 Second International Conference on Integration and Commercialization of Micro and Nanosystems. ASMEDC, 2008. http://dx.doi.org/10.1115/micronano2008-70127.

Повний текст джерела

Анотація:

This paper reports the overall picture of our ongoing efforts to establish the scientific understanding of ultrafast, non-equilibrium laser-material interactions from nanometer to milimeter and from femtosecond to microsecond through comprehensive, integrated multiscale physico-chemical modeling and experimental verification. A novel plasma model with quantum treatments is developed to account for significantly varying optical properties. The model is used to successfully predict two uncommon phenomena that is experimentally observed: 1) a flat-bottom crater shape created by a Gaussian beam and 2) repeatable nanoscale structures achieved by pulse train technology. The well known two-temperature model is improved by considering the quantum effects of different heat carriers and then is used to accurately predict the damage thresholds for metals. Preliminary results for these ongoing modeling efforts are reported in this article.

Стилі APA, Harvard, Vancouver, ISO та ін.

Feng, Gang, Vincenzo Barone, Cristina Puzzarini, Jens-Uwe Grabow, Qian Gou, Kevin Lengsfeld, Lorenzo Spada, Yang Zheng, Silvia Alessandrini, and Xiaolong Li. "STRUCTURE AND NON-COVALENT INTERACTIONS OF THE BENZOFURAN-FORMALDEHYDE COMPLEX EXPLORED BY MICROWAVE SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS." In 2020 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.wd06.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Feng, Gang, Vincenzo Barone, Cristina Puzzarini, Jens-Uwe Grabow, Kevin Lengsfeld, Lorenzo Spada, Yang Zheng, Silvia Alessandrini, and Xiaolong Li. "STRUCTURE AND NON-COVALENT INTERACTIONS OF THE BENZOFURAN-FORMALDEHYDE COMPLEX EXPLORED BY MICROWAVE SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.rd10.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Chuang, T. J. "Photodesorption and Adsorbate-Surface Interactions Stimulated by Laser Radiation." In Microphysics of Surfaces, Beams, and Adsorbates. Washington, D.C.: Optica Publishing Group, 1985. http://dx.doi.org/10.1364/msba.1985.tua1.

Повний текст джерела

Анотація:

Laser photons can interact with a gas-solid system to promote heterogenous reactions and to stimulate desorption. Two classes of photon-enhanced surface processes have been extensively investigated in recent years. The first one involves laser-induced adsorbate-surface reaction and desorption resulting in the chemical etching of the solid. The examples include the halogen reactions with silicon and metals affected by ultraviolet and visible photons. Recent time-resolved mass spectrometric studies in conjunction with ESCA, Auger spectroscopy and thermal desorption measurements have revealed interesting surface reaction dynamics and etching mechanisms. The second one involves infrared laser photodesorption initiated by excitation of internal molecular vibrations. Recent studies of the desorption phenomenon for molecules adsorbed on both dielectric and metal surfaces excited by the infrared radiation will be discussed. The photo-excitation process, including both single and multiple photon absorption and the various vibrational energy transfer and relaxation processes related to photodesorption, will be examined with particular emphasis on assessing the quantum and thermally-assisted effects. A review on both classes of laser-stimulated surface processes will be given.

Стилі APA, Harvard, Vancouver, ISO та ін.

Khancheuski, M. А., R. V. Kazakov, S. N. Shahab, and E. I. Kvasyuk. "QUANTUM-CHEMICAL SIMULATION OF THE GUANOSINE - GUANOSINE INTERACTION IN HYDROGEL." In SAKHAROV READINGS 2022: ENVIRONMENTAL PROBLEMS OF THE XXI CENTURY. International Sakharov Environmental Institute of Belarusian State University, 2022. http://dx.doi.org/10.46646/sakh-2022-1-286-289.

Повний текст джерела

Анотація:

Quantum-chemical simulation of interaction between guanosines molecules in water solution shows possibility of existing hydrogen bonds between NH2 and C=O groups of one molecule and atom O of 3'-ОН and atom H of 2'-ОН groups of other molecule, respectively. It was found that stability of hydrogel increased with the increasing of guanosine concentration in the solution but little depends on the KCl concentration.

Стилі APA, Harvard, Vancouver, ISO та ін.

PICHUGINA, D. A., A. V. BELETSKAYA, N. E. KUZ'MENKO, and A. F. SHESTAKOV. "QUANTUM-CHEMICAL STUDY OF INTERACTION OF HYDROCARBONS AND GOLD NANOCLUSTERS." In Proceedings of the International Conference on Nanomeeting 2007. WORLD SCIENTIFIC, 2007. http://dx.doi.org/10.1142/9789812770950_0075.

Повний текст джерела

Стилі APA, Harvard, Vancouver, ISO та ін.

Ми пропонуємо знижки на всі преміум-плани для авторів, чиї праці увійшли до тематичних добірок літератури. Зв'яжіться з нами, щоб отримати унікальний промокод!