Página 1 dos resultados de 1969 itens digitais encontrados em 0.016 segundos

- Sociedade Brasileira de Química
- Biblioteca Digitais de Teses e Dissertações da USP
- Biblioteca Digital da Unicamp
- Harvard University
- Nature Publishing Group
- Massachusetts Institute of Technology
- Universidade Nacional da Austrália
- Taylor & Francis
- American Chemical Society
- Institute of Electrical and Electronics Engineers (IEEE Inc)
- Universidade Cornell
- John Wiley & Sons
- Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge
- Royal Society of Chemistry
- Revista Virtual de Química
- Mais Publicadores...

## Modelos da Química Quântica no espaço de momento: diferentes representações de um mesmo sistema; Quantum Chemistry Models in the momentum space: different representations of the same system

Fonte: Sociedade Brasileira de Química
Publicador: Sociedade Brasileira de Química

Tipo: Artigo de Revista Científica

POR

Relevância na Pesquisa

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The conventional approach to simple quantum chemistry models is contrasted with that known as momentum representation, where the wavefunctions are momentum dependent. Since the physical interactions are the same, state energies should not change, and whence the energy differences correlating with the real world as spectral lines or bands. We emphasize that one representation is not more fundamental than the other, and the choice is a matter of mathematical convenience. As spatial localization is rooted in our brains, to think in terms of the momentum present us a great mental challenge that can lead to complementary perspectives of a model.; CNPq

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## Espaço do momento: modelos da química quântica; Momentum Space: Quantum Chemistry Models

Fonte: Biblioteca Digitais de Teses e Dissertações da USP
Publicador: Biblioteca Digitais de Teses e Dissertações da USP

Tipo: Dissertação de Mestrado
Formato: application/pdf

Publicado em 17/09/2008
PT

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66.18%

#configuration space#Espaço de configurações#Modelos da química quântica#momentum representation#Quantum Chemistry models#Química quântica#Representação do momento

Em um curso tradicional de Química Quântica, os modelos estudados para ilustrar algumas das ferramentas da Mecânica Quântica relevantes para a compreensão da estrutura da matéria no nível atômico e molecular são apresentados no que se convencionou chamar, numa apresentação mais formal, de representação da posição. Nesta representação, o estado do sistema é descrito por uma função de onda dependente das posições das partículas que o constituem. Isso leva o estudante de química a uma concepção distorcida de que na natureza os estados dos sistemas devem ser obrigatoriamente descritos em termos das posições de suas partículas. Aqui mostramos que essa não é a única forma de abordar quanticamente a descrição de um sistema físico. Uma outra forma é servir-se da representação do momento, onde a função de estado depende do momento de cada uma das partículas. Existem dois caminhos para se obter as funções de estado na representação do momento. Uma delas é fazer-se a transformada de Fourier das funções de estado na representação da posição, e a outra é buscar resolver a equação de Schrödinger diretamente na representação do momento. Neste trabalho, foram discutidas essas duas abordagens para os modelos mais comuns estudados num curso de Química Quântica...

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## Modelagem termodinamica de equilibrio liquido-liquido em sistemas envolvendo liquidos ionicos com modelos de composição local/contribuição de grupo e estruturas moleculares determinadas via quimica quantica; Thermodynamic modeling of liquid-liquid equilibrium in systems involving ionic liquids with models of local composition/group contribution and molecular structures determined by quantum chemistry

Fonte: Biblioteca Digital da Unicamp
Publicador: Biblioteca Digital da Unicamp

Tipo: Tese de Doutorado
Formato: application/pdf

Publicado em 21/08/2009
PT

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#Termodinamica#Equilibrio liquido-liquido#Quimica quantica#Thermodynamics#Liquid-liquid equilibrium#Quantum chemistry

Líquidos iônicos são sais orgânicos de alto peso molecular que são líquidos a temperatura ambiente. Estas substâncias têm recebido considerável atenção como solventes ecologicamente corretos, já que não possuem pressão de vapor mensurável e, portanto, não apresentam emissões tóxicas ou poluentes como os solventes orgânicos tradicionais. Neste trabalho, é estudado o equilíbrio líquidolíquido de sistemas ternários envolvendo 28 líquidos iônicos, em um total de 95 sistemas ternários, com 852 linhas de amarração, retirados da literatura, usando a modelagem termodinâmica via composição local e contribuição de grupo, através dos modelos UNIQUAC e UNIFAC-LLE. Esta abordagem requer a proposta de novos grupos funcionais que possam representar os líquidos iônicos. Estes novos grupos, junto com os seus respectivos parâmetros estruturais de área e volume, foram estimados por métodos de química quântica, utilizando o software Gaussian 03 para a otimização da geometria das moléculas. Os parâmetros de volume e área de grupos utilizados nos modelos foram calculados com base nos volumes e áreas obtidos segundo o método PCM implementado no software GAMESS 7.1. Os parâmetros de interação entre as moléculas e entre os grupos funcionais foram determinados por cálculos de flash líquido-líquido...

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## Quantum Chemistry in Nanoscale Environments: Insights on Surface-Enhanced Raman Scattering and Organic Photovoltaics

Fonte: Harvard University
Publicador: Harvard University

Tipo: Thesis or Dissertation

EN_US

Relevância na Pesquisa

56.16%

#computational chemistry#GPU#nanoscale environment#organic photovoltaics#surface-enhanced Raman scattering#theoretical chemistry#physical chemistry#molecular physics#chemistry

The understanding of molecular effects in nanoscale environments is becoming increasingly relevant for various emerging fields. These include spectroscopy for molecular identification as well as in finding molecules for energy harvesting. Theoretical quantum chemistry has been increasingly useful to address these phenomena to yield an understanding of these effects. In the first part of this dissertation, we study the chemical effect of surface-enhanced Raman scattering (SERS). We use quantum chemistry simulations to study the metal-molecule interactions present in these systems. We find that the excitations that provide a chemical enhancement contain a mixed contribution from the metal and the molecule. Moreover, using atomistic studies we propose an additional source of enhancement, where a transition metal dopant surface could provide an additional enhancement. We also develop methods to study the electrostatic effects of molecules in metallic environments. We study the importance of image-charge effects, as well as field-bias to molecules interacting with perfect conductors. The atomistic modeling and the electrostatic approximation enable us to study the effects of the metal interacting with the molecule in a complementary fashion...

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## From Transistor to Trapped-ion Computers for Quantum Chemistry

Fonte: Nature Publishing Group
Publicador: Nature Publishing Group

Tipo: Artigo de Revista Científica

EN_US

Relevância na Pesquisa

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Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.; Chemistry and Chemical Biology

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## Quantum chemistry for spectroscopy : a tale of three spins (S = 0, 1/2, and 1)

Fonte: Massachusetts Institute of Technology
Publicador: Massachusetts Institute of Technology

Tipo: Tese de Doutorado
Formato: 204 p.

ENG

Relevância na Pesquisa

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Three special topics in the field of molecular spectroscopy are investigated using a variety of computational techniques. First, large-amplitude vibrational motions on ground-state singlet (S0) potential energy surfaces are analyzed for both the acetylene/vinylidene and the HCN/HNC isomerization systems. Electronic properties such as electric dipole moments and nuclear quadrupole coupling constants are used as diagnostic markers of progress along the isomerization path. Second, the topic of electronically excited triplet states and their relevance to doorway-mediated intersystem crossing for acetylene is considered. A new diabatic characterization of the third triplet electronic state, T3, enables a vibrational analysis of data obtained from current and past experiments. The last part of this thesis reviews the techniques and ideas of electron-molecule collisions relevant to Rydberg states of diatomic molecules. Previously developed and current methods of treating the excited Rydberg electron are evaluated and extended. Each of these three topics in molecular spectroscopy is studied using ab initio approaches coupled with experimental observations or chemically intuitive models. The unique combination of quantum chemistry and spectroscopy stimulates further developments in both theory and experiment.; by Bryan Matthew Wong.; Thesis (Ph. D.)--Massachusetts Institute of Technology...

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## Generalized quantum defect methods in quantum chemistry

Fonte: Massachusetts Institute of Technology
Publicador: Massachusetts Institute of Technology

Tipo: Tese de Doutorado
Formato: 254, [1] p.

ENG

Relevância na Pesquisa

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The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron - nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound states and free electron scattering properties of molecular systems, which are characterized by a Rydberg/scattering electron incident on an ionic-core. An ab initio computation of the reaction matrix for fixed molecular geometries is a substantive but important theoretical effort. In this thesis, a generalized quantum defect method is presented for determining the reaction matrix in a form which minimizes its energy dependence. This reaction matrix method is applied to the Rydberg electronic structure of Calcium monofluoride. The spectroscopic quantum defects for the ... states of CaF are computed using an effective one-electron calculation. Good agreement with the experimental values is obtained. The E-symmetry eigenquantum defects obtained from the CaF reaction matrix are found to have an energy dependence characteristic of a resonance. The analysis shows that the main features of the energy-dependent structure in the eigenphases are a consequence of a broad shape resonance in the 2E+ Rydberg series.; (cont.) This short-lived resonance is spread over the entire 2E+ Rydberg series and extends well into the ionization continuum. The effect of the shape resonance is manifested as a global "scarring" of the Rydberg spectrum...

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## Applications of Resolutions of the Coulomb Operator in Quantum Chemistry

Fonte: Universidade Nacional da Austrália
Publicador: Universidade Nacional da Austrália

Tipo: Thesis (PhD); Doctor of Philosophy (PhD)

EN_AU

Relevância na Pesquisa

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This dissertation shows that the Coulomb operator and the long-range Coulomb operators can be resolved as a sum of products of one-particle functions. These resolutions provide a potent new route to tackle quantum chemical problems. Replacing electron repulsion terms in Schrodinger equations by the truncated resolutions yields the reduced-rank Schrodinger equations (RRSE). RRSEs are simpler than the original equations but yield energies with chemical accuracy even for low-rank approximations. Resolutions of the Coulomb operator factorize Coulomb matrix elements to Cholesky-like sums of products of auxiliary integrals. This factorization is the key to the reduction of computational cost of quantum chemical methods.; Supervisor: Prof Peter M. W. Gill, peter.gill@anu.edu.au; yes

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## Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Fonte: Taylor & Francis
Publicador: Taylor & Francis

Tipo: Artigo de Revista Científica

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#quantum chemistry#software#electronic structure theory#density functional theory#electron correlation#computational modelling#Q-Chem

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation...

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## Applications of Posmom in Quantum Chemistry

Fonte: Universidade Nacional da Austrália
Publicador: Universidade Nacional da Austrália

Tipo: Thesis (PhD); Doctor of Philosophy (PhD)

EN

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The context of this Thesis is a new approach to the electron correlation problem based on two ideas. The first idea states that the correlation energy can be approximated simply by a linear operator which contains information about both the position, r, and the momentum, p, of an electron, i.e. a phase-space operator. The second idea proposes the use of two-electron operators, as the electron correlation occurs between pairs of electrons. The combination of these two ideas gave birth to Intracule Function Theory, where intracules are two-electron distributions. To include position and momentum information, Intracule Functional Theory uses the Wigner distribution, a quasi-phase-space distribution, as a true phase-space distribution does not exist because of the Heisenberg Uncertainty Principle. In this Thesis, we study two new phase-space variables, the one-particle Posmom variable, s=r.p, and the two-particle Posmom intracule variable, x=(r1- r2).(p1- p2), and their respective distributions, the Posmom density, S(s), and the Posmom intracule, X(x). The one-particle Posmom variable, s, and its associated operator are known in physics and have been used, for example, in the development of scattering theory. However, they have never been used in quantum chemistry and we present...

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## OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path

Fonte: American Chemical Society
Publicador: American Chemical Society

Tipo: Artigo de Revista Científica

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#Keywords: Isomerization#Kinetics#Oxidation#Photolysis#Quantum chemistry#Statistical methods#Cresols#Minimum energy pathway#Photolysis products#Reaction paths#Toluene

In this paper we present the results of a detailed quantum chemistry investigation of the toluene-OH-O2 system, mostly at the B3LYP/6-311G(2df,2pd) level. We focus on OH addition followed by H abstraction to O2, a mechanism based on that proposed by Klotz

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## Including Rigorous Numerical Bounds in Quantum Chemistry Calculations: Gaussian Integral Evaluation

Fonte: Institute of Electrical and Electronics Engineers (IEEE Inc)
Publicador: Institute of Electrical and Electronics Engineers (IEEE Inc)

Tipo: Parte de Livro

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#Keywords: Chemistry#Error analysis#Quantum chemistry#Quantum theory#Technology#Trellis codes#Computational science and engineering#Efficient algorithms#Gaussian integrals#Incomplete gamma functions#International conferences

Large scale quantum chemistry calculations often involve evaluating and processing millions of Gaussian integrals. Whereas literature in this field, like other areas of scientific computing, has focused on devising more efficient algorithms for evaluating

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## Magic State Distillation and Gate Compilation in Quantum Algorithms for Quantum Chemistry

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

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Quantum algorithms for quantum chemistry map the dynamics of electrons in a
molecule to the dynamics of a coupled spin system. To reach chemical accuracy
for interesting molecules, a large number of quantum gates must be applied
which implies the need for quantum error correction and fault-tolerant quantum
computation. Arbitrary fault-tolerant operations can be constructed from a
small, universal set of fault-tolerant operations by gate compilation. Quantum
chemistry algorithms are compiled by decomposing the dynamics of the coupled
spin-system using a Trotter formula, synthesizing the decomposed dynamics using
Clifford operations and single-qubit rotations, and finally approximating the
single-qubit rotations by a sequence of fault-tolerant single-qubit gates.
Certain fault-tolerant gates rely on the preparation of specific single-qubit
states referred to as magic states. As a result, gate compilation and magic
state distillation are critical for solving quantum chemistry problems on a
quantum computer. We review recent progress that has improved the efficiency of
gate compilation and magic state distillation by orders of magnitude.; Comment: 17 pages, 3 figures, 1 table in Int. J. Quantum Chem. 2014

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## Exploiting locality in quantum computation for quantum chemistry

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 29/07/2014

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Accurate prediction of chemical and material properties from first principles
quantum chemistry is a challenging task on traditional computers. Recent
developments in quantum computation offer a route towards highly accurate
solutions with polynomial cost, however this solution still carries a large
overhead. In this perspective, we aim to bring together known results about the
locality of physical interactions from quantum chemistry with ideas from
quantum computation. We show that the utilization of spatial locality combined
with the Bravyi-Kitaev transformation offers an improvement in the scaling of
known quantum algorithms for quantum chemistry and provide numerical examples
to help illustrate this point. We combine these developments to improve the
outlook for the future of quantum chemistry on quantum computers.

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## Real-time Quantum Chemistry

Fonte: Universidade Cornell
Publicador: Universidade Cornell

Tipo: Artigo de Revista Científica

Publicado em 17/08/2012

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Significant progress in the development of efficient and fast algorithms for
quantum chemical calculations has been made in the past two decades. The main
focus has always been the desire to be able to treat ever larger molecules or
molecular assemblies---especially linear and sub-linear scaling techniques are
devoted to the accomplishment of this goal. However, as many chemical reactions
are rather local, they usually involve only a limited number of atoms so that
models of about two hundred (or even less) atoms embedded in a suitable
environment are sufficient to study their mechanisms. Thus, the system size
does not need to be enlarged, but remains constant for reactions of this type
that can be described by less than two hundred atoms. The question then arises
how fast one can obtain the quantum chemical results. This question is not
directly answered by linear-scaling techniques. In fact, ideas such as haptic
quantum chemistry or interactive quantum chemistry require an immediate
provision of quantum chemical information which demands the calculation of data
in "real time". In this perspective, we aim at a definition of real-time
quantum chemistry, explore its realm and eventually discuss applications in the
field of haptic quantum chemistry. For the latter we elaborate whether a direct
approach is possible by virtue of real-time quantum chemistry.

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## Exact and quantum chemistry-like calculations in helium doped clusters: The He2Br2(X) example

Fonte: John Wiley & Sons
Publicador: John Wiley & Sons

Tipo: Artículo
Formato: 918459 bytes; application/pdf

ENG

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7 pages, 2 figures, 2 tables.-- Issue title: "Proceedings from the Eleventh European Workshop on Quantum Systems in Chemistry and Physics", edited by Oleg Vasyutinskii, Jean Maruani, Piotr Piecuch, Gerardo Delgado-Barrio, Stephen Wilson.; A quantum chemistry-like approach has been recently developed in our group to deal with HeN-BC doped helium clusters, where the BC dopant is a conventional diatomic molecule. The central idea is to consider the He atoms as electrons while the B and C atoms play the role of the nuclei in standard electronic structure calculations. The procedure provides energies and wavefunctions allowing to perform spectral simulations and, hence, making feasible to do proper comparisons with current experiments. However, because of the large difference of masses of He and electrons, and also to the replacement of Coulomb potentials by molecular interactions, it is worthy to assess to what extent the approximations involved in this model (decoupling of orbital angular momenta of the He atoms from the BC rotation and adiabatic separation of the BC stretch versus the He motions) lead to accurate results. In this work we address these issues on the 4He2-Br2(X) system, containing a couple of bosonic He atoms for which variational calculations can be performed.; Funded by DGICYT Spanish grants (FIS2004-02461...

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## Doped helium clusters analyzed through quantum chemistry methods

Fonte: John Wiley & Sons
Publicador: John Wiley & Sons

Tipo: Artículo
Formato: 918459 bytes; application/pdf

ENG

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20 pages, 8 figures, 3 tables.-- Issue title: "Proceedings from the Eleventh European Workshop on Quantum Systems in Chemistry and Physics"; Oleg Vasyutinskii, Jean Maruani, Piotr Piecuch, Gerardo Delgado-Barrio and Stephen Wilson, eds.; A quantum-chemistry-like methodology developed recently to study molecules solvated in atomic clusters is reviewed, and the results of its application to diatomic molecules immersed in helium clusters are presented and discussed. The methodology is based on treating the atoms of the solvent cluster as the "electrons" and the solvated molecule ("BC") as a structured "nucleus" of the combined solvent-solute system. The "electron"-"electron" and "electron"-"nucleus" interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The "intranuclear" (intramolecular) energy is mimicked by a parametrized pair potential energy function. The methodology furnishes the wave functions, and thereby it allows for computation of the infrared or Raman spectra of the solvated molecules. The computed spectra are then compared with the measured ones. In agreement with the experimental observations, the computed spectra of the solvated molecule show considerable differences depending on whether the solvent cluster is comprised of pure bosonic (4He)...

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## The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

Fonte: Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge
Publicador: Murray-Rust group, Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge

Tipo: Article; not applicable

EN

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Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as crystallography, or bioinformatics, where standard formats and well-known, unified databases exist, this QC data is generally destined to remain locally held in files which are not designed to be machine-readable. Only a very small subset of these results will become accessible to the wider community through publication.
In this paper we describe how the Quixote Project is developing the infrastructure required to convert output from a number of different molecular quantum chemistry packages to a common semantically rich, machine-readable format and to build respositories of QC results. Such an infrastructure offers benefits at many levels. The standardised representation of the results will facilitate software interoperability, for example making it easier for analysis tools to take data from different QC packages, and will also help with archival and deposition of results. The repository infrastructure...

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## Advances in methods and algorithms in a modern quantum chemistry program package

Fonte: Royal Society of Chemistry
Publicador: Royal Society of Chemistry

Tipo: Artigo de Revista Científica

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#Keywords: algorithm#biophysics#chemical model#cluster analysis#electron#methodology#nuclear magnetic resonance spectroscopy#quantum theory#review#thermodynamics#Algorithms

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.

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## Resenha do livro “Neither Physics nor Chemistry: a History of Quantum Chemistry”; Book Review: Neither Physics nor Chemistry: a History of Quantum Chemistry

Fonte: Revista Virtual de Química
Publicador: Revista Virtual de Química

Tipo: ;
Formato: binary/octet-stream

Publicado em 19/05/2012
PT

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O livro “Neither Physics nor Chemistry: a History of Quantum Chemistry”, de autoria de Kostas Gavroglu e Ana Simões, publicado pela MIT Press em 2012, é resenhado. Os autores do livro discutem através de seis bem construídos núcleos de assuntos os conceitos, práticas, instituições e personagens formadores da cultura da química quântica. O livro começa sua história logo após o desenvolvimento da mecânica quântica ao final dos anos 1920’s e termina nos anos 1970’s quando a química quântica está completamente estabelecida como uma nova área do conhecimento. Os autores usaram uma riqueza de fontes primárias incluindo livros de anotações e cartas entre os principais responsáveis pelo estabelecimento de uma nova área científica. A história dos primeiros cinquenta anos da química quântica tem uma apresentação muito recomendada aos interessados na história da ciência e na história da química indistintamente. DOI: 10.5935/1984-6835.20120014; The book “Neither Physics nor Chemistry: a History of Quantum Chemistry”, authored by Kostas Gavroglu and Ana Simões and published by MIT Press in 2012, is reviewed. The book authors discuss through six nicely constructed clusters of subjects the concepts...

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