Bibliographies thématiques / Quantum Chemical Computation

Littérature scientifique sur le sujet « Quantum Chemical Computation »

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Publié le 7 septembre 2023

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Articles de revues sur le sujet "Quantum Chemical Computation"

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Huggins, William J., Bryan A. O’Gorman, Nicholas C. Rubin, David R. Reichman, Ryan Babbush et Joonho Lee. « Unbiasing fermionic quantum Monte Carlo with a quantum computer ». Nature 603, no 7901 (16 mars 2022) : 416–20. http://dx.doi.org/10.1038/s41586-021-04351-z.

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AbstractInteracting many-electron problems pose some of the greatest computational challenges in science, with essential applications across many fields. The solutions to these problems will offer accurate predictions of chemical reactivity and kinetics, and other properties of quantum systems1–4. Fermionic quantum Monte Carlo (QMC) methods5,6, which use a statistical sampling of the ground state, are among the most powerful approaches to these problems. Controlling the fermionic sign problem with constraints ensures the efficiency of QMC at the expense of potentially significant biases owing to the limited flexibility of classical computation. Here we propose an approach that combines constrained QMC with quantum computation to reduce such biases. We implement our scheme experimentally using up to 16 qubits to unbias constrained QMC calculations performed on chemical systems with as many as 120 orbitals. These experiments represent the largest chemistry simulations performed with the help of quantum computers, while achieving accuracy that is competitive with state-of-the-art classical methods without burdensome error mitigation. Compared with the popular variational quantum eigensolver7,8, our hybrid quantum-classical computational model offers an alternative path towards achieving a practical quantum advantage for the electronic structure problem without demanding exceedingly accurate preparation and measurement of the ground-state wavefunction.
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Sarotti, Ariel M. « Quantum chemical computation and machine learning in NMR ». Magnetic Resonance in Chemistry 58, no 6 (6 avril 2020) : 477. http://dx.doi.org/10.1002/mrc.5016.

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CLARK, JOHN W., DENNIS G. LUCARELLI et TZYH-JONG TARN. « CONTROL OF QUANTUM SYSTEMS ». International Journal of Modern Physics B 17, no 28 (10 novembre 2003) : 5397–411. http://dx.doi.org/10.1142/s021797920302051x.

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A quantum system subject to external fields is said to be controllable if these fields can be adjusted to guide the state vector to a desired destination in the state space of the system. Fundamental results on controllability are reviewed against the background of recent ideas and advances in two seemingly disparate endeavours: (i) laser control of chemical reactions and (ii) quantum computation. Using Lie-algebraic methods, sufficient conditions have been derived for global controllability on a finite-dimensional manifold of an infinite-dimensional Hilbert space, in the case that the Hamiltonian and control operators, possibly unbounded, possess a common dense domain of analytic vectors. Some simple examples are presented. A synergism between quantum control and quantum computation is creating a host of exciting new opportunities for both activities. The impact of these developments on computational many-body theory could be profound.
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Gaita-Ariño, A., F. Luis, S. Hill et E. Coronado. « Molecular spins for quantum computation ». Nature Chemistry 11, no 4 (22 mars 2019) : 301–9. http://dx.doi.org/10.1038/s41557-019-0232-y.

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Li, Junxu, et Sabre Kais. « Entanglement classifier in chemical reactions ». Science Advances 5, no 8 (août 2019) : eaax5283. http://dx.doi.org/10.1126/sciadv.aax5283.

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The Einstein, Podolsky, and Rosen (EPR) entanglement, which features the essential difference between classical and quantum physics, has received wide theoretical and experimental attentions. Recently, the desire to understand and create quantum entanglement between particles such as spins, photons, atoms, and molecules is fueled by the development of quantum teleportation, quantum communication, quantum cryptography, and quantum computation. Although most of the work has focused on showing that entanglement violates the famous Bell’s inequality and its generalization for discrete measurements, few recent attempts focus on continuous measurement results. Here, we have developed a general practical inequality to test entanglement for continuous measurement results, particularly scattering of chemical reactions. After we explain how to implement this inequality to classify entanglement in scattering experiments, we propose a specific chemical reaction to test the violation of this inequality. The method is general and could be used to classify entanglement for continuous measurement results.
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Kirby, William M., Andrew Tranter et Peter J. Love. « Contextual Subspace Variational Quantum Eigensolver ». Quantum 5 (14 mai 2021) : 456. http://dx.doi.org/10.22331/q-2021-05-14-456.

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We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as the sum of two contributions. The first contribution comes from a noncontextual approximation to the Hamiltonian, and is computed classically. The second contribution is obtained by using the variational quantum eigensolver (VQE) technique to compute a contextual correction on a quantum processor. In general the VQE computation of the contextual correction uses fewer qubits and measurements than the VQE computation of the original problem. Varying the number of qubits used for the contextual correction adjusts the quality of the approximation. We simulate CS-VQE on tapered Hamiltonians for small molecules, and find that the number of qubits required to reach chemical accuracy can be reduced by more than a factor of two. The number of terms required to compute the contextual correction can be reduced by more than a factor of ten, without the use of other measurement reduction schemes. This indicates that CS-VQE is a promising approach for eigenvalue computations on noisy intermediate-scale quantum devices.
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Lisnchenko, M. O., et S. I. Protasov. « Protein folding quantum circuit quantum circuit for bio material modelling compression ». Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering 25, no 4 (10 janvier 2023) : 305–11. http://dx.doi.org/10.17073/1609-3577-2022-4-305-311.

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Computational material science aims to simulate substances to understand their physical properties. Bioelectronics is an interdisciplinary field that studies biological material from the conductivity point of view. In case of proteins, the folding is an important feature that directly influences physical and chemical properties. The folding modelling is a hard task. The enormous number of degrees of freedom makes modelling impossible for classical computation due to resource limits. Quantum computations aim to process multidimensional data with logarithmic growth of quantum bits. Quantum operators (gates) form quantum programs, known as circuits that process the input data. In real quantum computers, the gates are noisy and expensive to execute. Thus, it is essential to reduce the number of quantum gates both for the quality of the result and the cost of computations. This work describes an approach to decrease the number of quantum gates based on their mathematical property. The matrix properties form the first optimization technique. In this case, the optimized quantum circuit predicts precisely the same protein folding as the not optimized circuit predicts. This happens because both of the circuits are mathematically equivalent. The removal of weakly-parametrized gates forms the second optimization technique. In such case the optimized quantum circuit calculates the approximate protein folding. The error depends on parameter’s amplitude of the gates. The first technique allows to decrease the circuit depth from 631 to 629 gates while modelling the part of Azurin peptide. The second technique allows to decrease the depth to 314 gates with the threshold parameter value 0.4 radians.
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Lloyd, Austin, Helen Moylan et Joseph McDouall. « Modelling the Effect of Zero-Field Splitting on the 1H, 13C and 29Si Chemical Shifts of Lanthanide and Actinide Compounds ». Magnetochemistry 5, no 1 (11 janvier 2019) : 3. http://dx.doi.org/10.3390/magnetochemistry5010003.

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The prediction of paramagnetic NMR (pNMR) chemical shifts in molecules containing heavy atoms presents a significant challenge to computational quantum chemistry. The importance of meeting this challenge lies in the central role that NMR plays in the structural characterisation of chemical systems. Hence there is a need for reliable assignment and prediction of chemical shifts. In a previous study [Trends in Physical Chemistry, 17, 25–57, (2017)] we looked at the computation of pNMR chemical shifts in lanthanide and actinide complexes using a spin Hamiltonian approach. In that study we were principally concerned with molecules with S = 1/2 ground states. In the present work we extend that study by looking at the effect of zero field splitting (ZFS) for six complexes with S = 3/2 ground states. It is shown that the inclusion of ZFS can produce substantial shifts in the predicted chemical shifts. The computations presented are typically sufficient to enable assignment of experimental spectra. However for one case, in which the peaks are closely clustered, the inclusion of ZFS re-orders the chemical shifts making assignment quite difficult. We also observe, and echo, the previously reported importance of including the paramagnetic spin-orbit hyperfine interaction for 13 C and 29 Si atoms, when these are directly bound to a heavy element and thus subject to heavy-atom-light-atom effects. The necessary computations are very demanding, and more work is needed to find theoretical and computational approaches that simplify the evaluation of this term. We discuss the computation of each term required in the spin Hamiltonian. The systems we study in this work are restricted to a single heavy atom ion (one Nd(III) and five U(III) complexes), but typify some of the computational complexity encountered in lanthanide and actinide containing molecules.
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Alkan, Fahri, et C. Dybowski. « Chemical-shift tensors of heavy nuclei in network solids : a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method ». Physical Chemistry Chemical Physics 17, no 38 (2015) : 25014–26. http://dx.doi.org/10.1039/c5cp03348a.

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Accurate computation of 207Pb magnetic shielding principal components is within the reach of quantum chemistry methods by employing relativistic ZORA/DFT and cluster models adapted from the bond valence model.
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Genoni, Alessandro. « On the use of the Obara–Saika recurrence relations for the calculation of structure factors in quantum crystallography ». Acta Crystallographica Section A Foundations and Advances 76, no 2 (11 février 2020) : 172–79. http://dx.doi.org/10.1107/s205327332000042x.

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Modern methods of quantum crystallography are techniques firmly rooted in quantum chemistry and, as in many quantum chemical strategies, electron densities are expressed as two-centre expansions that involve basis functions centred on atomic nuclei. Therefore, the computation of the necessary structure factors requires the evaluation of Fourier transform integrals of basis function products. Since these functions are usually Cartesian Gaussians, in this communication it is shown that the Fourier integrals can be efficiently calculated by exploiting an extension of the Obara–Saika recurrence formulas, which are successfully used by quantum chemists in the computation of molecular integrals. Implementation and future perspectives of the technique are also discussed.
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Thèses sur le sujet "Quantum Chemical Computation"

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Green, Anthony James. « Computation of hydrogen bond basicity as a descriptor in bioisosterism : a quantum chemical topology perspective ». Thesis, University of Manchester, 2013. https://www.research.manchester.ac.uk/portal/en/theses/computation-of-hydrogen-bond-basicity-as-a-descriptor-in-bioisosterism-a-quantum-chemical-topology-perspective(068da139-48b0-4881-a131-5c281fd4af8a).html.

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Hydrogen bonding is a regularly occurring non covalent interaction in biological systems. Hydrogen bonding can influence a drug’s interaction with its target. It is therefore important to practically measure the relative strengths of hydrogen bonds. Hydrogen bond basicity is a measure of a hydrogen bond acceptor’s capacity to accept hydrogen bonds. There are many hydrogen bond basicity scales. However, the pKBHX scale is claimed to be the most relevant to medicinal chemists because it gives a thermodynamically deducible values for each site in polyfunctional bases. A computed property, the change in energy of the hydrogen bond donor hydrogen bond atom ΔE(H), derived from the quantum theory of atoms in molecules has been found to correlate strongly with pKBHX values for OH and NH hydrogen bond donors. In particular, R2 values of 0.95 and 0.97 have been found when methanol and methylamine respectively are used as hydrogen bond donors. The property ΔE(H) has also been successfully used to predict the pKBHX values of an external data set and the values of polyfunctional bases. The strength of the correlations are not dramatically affected by using scaled down fragments of bases, or by relaxing the convergence criteria during the geometry optimisation step of calculations. The relationship between ΔE(H) and pKBHX has been found to break down for tertiary amines, and more generally for strong proton acceptors with pKBH+ values greater than 6. The successful pKBHX prediction model was, however, unsuccessful in predicting drug binding data and pKBHX values of bases that accept two separate hydrogen bonds. At this moment in time both the reason why the relationship between pKBHX and ΔE(H) is present and then breaks down for strong proton acceptors is unfortunately unknown.
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Faglioni, Francesco Goddard William A. « Quantum chemical computations of heterogeneous selective oxidation, STM images, and multiple bond reactions ». Diss., Pasadena, Calif. : California Institute of Technology, 1998. http://resolver.caltech.edu/CaltechTHESIS:10202009-092753223.

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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.

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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.
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Fransson, Thomas. « Chemical bond analysis in the ten-electron series ». Thesis, Linköping University, Department of Physics, Chemistry and Biology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19554.

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This thesis presents briefly the application of quantum mechanics on systems ofchemical interest, i.e., the field of quantum chemistry and computational chemistry.The molecules of the ten-electron series, hydrogen fluoride, water, ammonia,methane and neon, are taken as computational examples. Some applications ofquantum chemistry are then shown on these systems, with emphasis on the natureof the molecular bonds. Conceptual methods of chemistry and theoreticalchemistry for these systems are shown to be valid with some restrictions, as theseinterpretations does not represent physically measurable entities.The orbitals and orbital energies of neon is studied, the binding van der Waalsinteractionresulting in a Ne2 molecule is studied with a theoretical bond lengthof 3.23 °A and dissociation energy of 81.75 μEh. The equilibrium geometries ofFH, H2O, NH3 and CH4 are studied and the strength and character of the bondsinvolved evaluated using bond order, dipole moment, Mulliken population analysisand L¨owdin population analysis. The concept of electronegativity is studied in thecontext of electron transfer. Lastly, the barrier of inversion for NH3 is studied, withan obtained barrier height of 8.46 mEh and relatively constant electron transfer.

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Dağtepe, Pınar Elmacı Nuran. « A computational study on the structure of allene polymers by using quantum chemical methods/ ». [s.l.] : [s.n.], 2005. http://library.iyte.edu.tr/tezler/master/kimya/T000348.pdf.

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Phadungsukanan, Weerapong. « Building a computational chemistry database system for the kinetic studies in combustion ». Thesis, University of Cambridge, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.648233.

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Rönnby, Karl. « Quantum Chemical Feasibility Study of Methylamines as Nitrogen Precursors in Chemical Vapor Deposition ». Thesis, Linköpings universitet, Kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-132812.

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The possibility of using methylamines instead of ammonia as a nitrogen precursor for the CVD of nitrides is studied using quantum chemical computations of reaction energies: reaction electronic energy (Δ𝑟𝐸𝑒𝑙𝑒𝑐) reaction enthalpy (Δ𝑟𝐻) and reaction free energy (Δ𝑟𝐺). The reaction energies were calculated for three types of reactions: Uni- and bimolecular decomposition to more reactive nitrogen species, adduct forming with trimethylgallium (TMG) and trimethylaluminum (TMA) followed by a release of methane or ethane and surface adsorption to gallium nitride for both the unreacted ammonia or methylamines or the decomposition products. The calculations for the reaction entropy and free energy were made at both STP and CVD conditions (300°C-1300°C and 50 mbar). The ab inito Gaussian 4 (G4) theory were used for the calculations of the decomposition and adduct reactions while the surface adsorptions were calculated using the Density Functional Theory method B3LYP. From the reactions energies it can be concluded that the decomposition was facilitated by the increasing number of methyl groups on the nitrogen. The adducts with mono- and dimethylamine were more favorable than ammonia and trimethylamine. 𝑁𝐻2 was found to be most readily to adsorb to 𝐺𝑎𝑁 while the undecomposed ammonia and methylamines was not willingly to adsorb.
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Tekin, Emine Deniz. « Investigation Of Biologically Important Small Molecules : Quantum Chemical And Molecular Dynamics Calculations ». Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.

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In this thesis, six small molecules (S-allylcysteine, S-allyl mercaptocysteine, allicin, methyl propyl disulfide, allyl methyl sulfide and dipropylsulfide) that are found in garlic and onion, and are known to be beneficial for human health were studied using molecular mechanics, semi-empirical methods, ab-initio (Restricted Hartree Fock), and density functional theory. Using the same methods, a synthetic pyrethroid pesticide molecule, called cyfluthrin, was also studied. Structural, vibrational and electronic properties of these molecules were found. These theoretical studies could clarify the role of these molecules on human health before they are commercially developed and used. In addition, unfolding dynamics of small peptide sequences (DDATKTFT and its variants) in immunoglobulin G-binding protein G was investigated. Protein folding and unfolding is one of the most important unsolved problems in molecular biology. Because of the large number of atoms involved in protein folding, it is a massive computational problem. The hope is that, one could understand this mechanism with the help of molecular dynamics simulation on small peptides. One of our findings is that the location of the hydrogen bonds is important for the stability of the peptide.
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Parameswaran, Sreeja. « Solar Energy Conversion in Plants and Bacteria Studied Using FTIR Difference Spectroscopy and Quantum Chemical Computational Methodologies ». Digital Archive @ GSU, 2009. http://digitalarchive.gsu.edu/phy_astr_diss/32.

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This dissertation presents a study of the molecular mechanism underlying the highly efficient solar energy conversion processes that occur in the Photosystem I (PS I) reaction centers in plants and bacteria. The primary electron donor P700 is at the heart of solar energy conversion process in PS I and the aim is to obtain a better understanding of the electronic and structural organization of P700 in the ground and excited states. Static Fourier Transform Infra-Red (FTIR) difference spectroscopy (DS) in combination with site directed mutagenesis and Density Functional Theory (DFT) based vibrational frequency simulations were used to investigate how protein interactions such as histidine ligation and hydrogen bonding modulate this organization. (P700+-P700) FTIR DS at 77K were obtained from a series of mutants from the cyanobacterium Synechocystis sp. 6803 (S. 6803) where the amino acid residues near the C=O groups of the two chlorophylls of P700 where specifically changed. (P700+-P700) FTIR DS was also obtained for a set of mutants from C. reinhardtii where the axial ligand to A0-, the primary electron acceptor in PS I was modified. The FTIR DS obtained from these mutants provides information on the axial ligands, the hydrogen bonding status as well as the polarity of the environment of specific functional groups that are part of the chlorophyll molecules that constitute P700. Assignment of the FTIR bands to vibrational modes in specific types of environment is very difficult. In order to assist the assignment of the difference bands in experimental spectra DFT based vibrational mode frequency calculations were undertaken for Chl-a and Chl-a+ model molecular systems under different set of conditions; in the gas phase, in solvents using the Polarizable Continuum Model (PCM), in the presence of explicit solvent molecules using QM/MM methods, and in the presence of axial ligands and hydrogen bonds. DFT methods were also used to calculate the charge, spin and redox properties of Chl-a/Chl-a’ dimer models that are representative of P700, the primary electron donor in PS I.
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Peterson, Charles Campbell. « Accurate Energetics Across the Periodic Table Via Quantum Chemistry ». Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc822822/.

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Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transition metals. Studies of properties and energetics of chemical compounds through various computational methods are also the focus of this research, including the C-O bond cleavage of dimethyl ether by transition metal ions, the study of thermochemical and structural properties of small silicon containing compounds with the Multi-Reference correlation consistent Composite Approach, the development of a composite method for heavy element systems, spectroscopic of compounds containing noble gases and metals (ArxZn and ArxAg+ where x = 1, 2), and the effects due to Basis Set Superposition Error (BSSE) on these van der Waals complexes.
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Livres sur le sujet "Quantum Chemical Computation"

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Kostyukov, Viktor. Theory of quantum chemistry. ru : INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1090584.

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The textbook summarizes the basic theories of quantum chemistry. A comparative analysis of the computational efficiency of computational algorithms implementing these theories from the point of view of the ratio "accuracy — resource intensity" is performed. Considerable attention is paid to the problem of accounting for electronic correlation, as well as relativistic quantum chemical effects. Meets the requirements of the federal state educational standards of higher education of the latest generation. It is intended for undergraduate students of higher educational institutions; it can be used by graduate students studying materials science, structural, organic and physical chemistry, molecular biology and biophysics, biotechnology.
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Simkin, B. I͡A. Quantum chemical and statistical theory of solutions : A computational approach. Sous la direction de Sheĭkhet I. I. London : Ellis Horwood, 1995.

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W, Bauschlicher Charles, Schwenke David W et United States. National Aeronautics and Space Administration., dir. Chemical calculations on Cray computers. [Washington, D.C.] : National Aeronautics and Space Administration, 1989.

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A computational approach to chemistry. Oxford : Blackwell Scientific Publications, 1990.

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United States. National Aeronautics and Space Administration., dir. Computed potential energy surfaces for chemical reactions : Semi-annual report for the period Jaunary 1, 1992 - June 30, 1992 ... Sunnyvale, CA : Eloret Institute, 1992.

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Eugene, Levin, et United States. National Aeronautics and Space Administration., dir. Computed potential energy surfaces for chemical reactions : Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. [Washington, D.C : National Aeronautics and Space Administration, 1993.

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Eugene, Levin, et United States. National Aeronautics and Space Administration., dir. Computed potential energy surfaces for chemical reactions : Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. [Washington, D.C : National Aeronautics and Space Administration, 1993.

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United States. National Aeronautics and Space Administration, dir. Computed potential energy surfaces for chemical reactions : Semi-annual report for cooperative agreement NCC2-478 for the period January 1, 1988-June 30, 1988. Sunnyvale, CA : The Institute, 1988.

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Center, Ames Research, et Eloret Institute, dir. Computed potential energy surfaces for chemical reactions : Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. Moffett Field, Calif : The Center, 1994.

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Center, Ames Research, et Eloret Institute, dir. Computed potential energy surfaces for chemical reactions : Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. Moffett Field, Calif : The Center, 1994.

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Chapitres de livres sur le sujet "Quantum Chemical Computation"

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Gaitan, Frank, et Franco Nori. « Density Functional Theory and Quantum Computation ». Dans Advances in Chemical Physics, 137–50. Hoboken, New Jersey : John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch05.

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Kais, Sabre. « Introduction to Quantum Information and Computation for Chemistry ». Dans Advances in Chemical Physics, 1–38. Hoboken, New Jersey : John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch01.

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Merrill, J. True, et Kenneth R. Brown. « Progress in Compensating Pulse Sequences for Quantum Computation ». Dans Advances in Chemical Physics, 241–94. Hoboken, New Jersey : John Wiley & Sons, Inc., 2014. http://dx.doi.org/10.1002/9781118742631.ch10.

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Karwowski, Jacek. « Quantum-Chemical Models ». Dans Problem Solving in Computational Molecular Science, 37–84. Dordrecht : Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-009-0039-4_2.

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Popelier, Paul L. A. « On Quantum Chemical Topology ». Dans Challenges and Advances in Computational Chemistry and Physics, 23–52. Cham : Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29022-5_2.

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Ishimura, Kazuya, et Masato Kobayashi. « Large-Scale Quantum Chemical ». Dans The Art of High Performance Computing for Computational Science, Vol. 2, 159–201. Singapore : Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-9802-5_6.

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Ramakrishnan, Raghunathan, et O. Anatole von Lilienfeld. « Machine Learning, Quantum Chemistry, and Chemical Space ». Dans Reviews in Computational Chemistry, 225–56. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2017. http://dx.doi.org/10.1002/9781119356059.ch5.

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Colvin, Michael E., Robert A. Whiteside et Henry F. Schaefer. « Quantum Chemical Methods for Massively Parallel Computers ». Dans Methods in Computational Chemistry, 167–237. Boston, MA : Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-7416-3_4.

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Antoine, Rodolphe, et Vlasta Bonačić-Koutecký. « Computational Evaluation of Optical Nonlinearities : Quantum Chemical Approaches ». Dans Liganded silver and gold quantum clusters. Towards a new class of nonlinear optical nanomaterials, 29–38. Cham : Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-64743-2_4.

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Amaouch, Mohamed, Eric Renault, Gilles Montavon, Nicolas Galland et Julien Pilmé. « Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations ». Dans Challenges and Advances in Computational Chemistry and Physics, 553–82. Cham : Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-29022-5_20.

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Actes de conférences sur le sujet "Quantum Chemical Computation"

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Saracoglu, Murat, Fatma Kandemirli, Mohammed A. Amin, Can Dogan Vurdu, Muhammet Serdar Cavus et Gokhan Say ner. « The Quantum Chemical Calculations of Some Thiazole Derivatives ». Dans 3rd International Conference on Computation for Science and Technology (ICCST-3). Paris, France : Atlantis Press, 2015. http://dx.doi.org/10.2991/iccst-15.2015.29.

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Ayala, R., J. M. Martinez, R. R. Pappalardo, A. Munoz-Paez, E. Sanchez Marcos, Theodore E. Simos et George Maroulis. « The Aquation of Po(IV) : A Quantum Chemical Study. » Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Theory and Computation : Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) : VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836239.

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Bailleux, Stephane, Hiroyuki Ozeki, Shohei Aiba et Denis Duflot. « NITROSYL IODIDE, INO : MILLIMETER-WAVE SPECTROSCOPY GUIDED BY AB INITIO QUANTUM CHEMICAL COMPUTATION ». Dans 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois : University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.fd08.

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André, J. M., M. Cl André, J. G. Fripiat, C. Lambert, Theodore E. Simos et George Maroulis. « Quantum Chemistry and Non-Equilibrium Thermodynamics : Does Chaos Play a Role in Quantum Chemical Calculations ? » Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Theory and Computation : Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) : VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836024.

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Quack, Martin, Theodore E. Simos et George Maroulis. « Recent Results in Quantum Chemical Kinetics from High Resolution Spectroscopy ». Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Theory and Computation : Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) : VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836053.

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Takahashi, Hideaki, Yuichi Iwata, Ryohei Kishi, Masayoshi Nakano, George Maroulis et Theodore E. Simos. « A Novel Quantum Chemical Approach to the Computation of the Solvation Free Energy of a Biological Molecule with Structural Flexibility ». Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Advances in Computational Science : Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008). AIP, 2009. http://dx.doi.org/10.1063/1.3225309.

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Nechaev, I., A. Vvedenskii, S. Grushevskaya, Theodore E. Simos et George Maroulis. « Quantum Chemical Study of Cl[sup −] Anion Adsorption on Low-Index Faces of Cu, Ag and Au from Aqueous Solutions ». Dans COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING : Theory and Computation : Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) : VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836118.

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Wagnière, Georges H., et Jürgen B. Hutter. « Theoretical Considerations on Second-Order Nonlinearities of Organic Molecules ». Dans Nonlinear Optical Properties of Materials. Washington, D.C. : Optica Publishing Group, 1988. http://dx.doi.org/10.1364/nlopm.1988.ma2.

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It is now widely recognized that the long-wavelength second-order nonlinear optical properties of organic molecules which absorb in the visible or near-UV, may be reasonably well interpreted by semiempirical quantum chemical calculations. Methods such as PPP (taking into account only π electrons), CNDO or INDO (including also σ valence electrons), are generally used in conjunction with the sum-over-states expressions to obtain the tensor elements of β(ω1 + ω2; −ω1, −ω2). Such calculations may predict correct orders of magnitude, show the relative influence of donor and acceptor substituents, and enable one to identify the dominant contributions to particular tensor elements. Although these methods have a common-structure, namely a SCF part followed by some configuration interaction (CI), they also present severe limitations. They are based on a number of particular approximations, and certain intermediate quantities are calibrated on empirical data, which makes in general the results parameter-dependent1-4). This raises the question on how the situation may be improved. With the advent of large-scale vectorized computers, the possibilities of obtaining better molecular wave-functions also by ab initio methods seem promising. How will this affect the computation of nonlinear optical susceptibilities?
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Phillips, Mark C., Austin Butler, Nick G. Glumac, Michael D. DeMagistris, Morgan Ruesch, Andrea C. Zambon et Neeraj Sinha. « Broadband H2O and Temperature Measurements in Dynamic H2/O2 Flames using a Swept-Wavelength ECQCL ». Dans Laser Applications to Chemical, Security and Environmental Analysis. Washington, D.C. : Optica Publishing Group, 2022. http://dx.doi.org/10.1364/lacsea.2022.lth3e.1.

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Absorption spectra from 950-1170 cm-1 are measured at 500 Hz with a swept-wavelength external cavity quantum cascade to determine H2O temperatures and column densities in propagating H2/O2 flames and compared to computational fluid dynamic models.
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Altschuh, Joachim, Stefan Sixt et Rainer Brüggemann. « Modelling of photobacteria toxicity using quantum-chemical descriptors ». Dans The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47827.

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