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ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTQuantum Mechanical Continuum Solvation ModelsJacopo Tomasi, Benedetta Mennucci, and Roberto CammiView Author Information Dipartimento di Chimica e Chimica Industriale, Universi...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2021, Tutor: Josep Taron Roca

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Practical application of the generalized Bell's theorem in the so-called key distribution process in cryptography is reported. The proposed scheme is based on the Bohm's version of the Einstein-Podolsky-Rosen gedanken ex...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

A computer is generally considered to be a universal computational device; i.e., it is believed able to simulate any physical computational device with a cost in computation time of at most a polynomial factor: It is not...

In a complete theory there is an element corresponding to each element of reality. A sufficient condition for the reality of a physical quantity is the possibility of predicting it with certainty, without disturbing the ...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDevelopment and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelMichael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Hea...

Current research into semiconductor clusters is focused on the properties of quantum dots—fragments of semiconductor consisting of hundreds to many thousands of atoms—with the bulk bonding geometry and with surface s...

An unknown quantum state \ensuremath{\Vert}\ensuremath{\varphi}〉 can be disassembled into, then later reconstructed from, purely classical information and purely nonclassical Einstein-Podolsky-Rosen (EPR) correlations....

Materias / palabras clave: Graphene; Condensed matter physics; Quantum Hall effect; Physics; Electron; Landau quantization; Quantum point contact; Materials science; Quantum well; Quantum mechanics; Laser

An unsorted database contains N records, of which just one satisfies a particular property. The problem is to identify that one record. Any classical algorithm, deterministic or probabilistic, will clearly take O (N) ste...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Novel physical phenomena can emerge in low-dimensional nanomaterials. Bulk MoS(2), a prototypical metal dichalcogenide, is an indirect bandgap semiconductor with negligible photoluminescence. When the MoS(2) crystal is t...

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, i...

Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conver...

A novel electroluminescent device is constructed using organic materials as the emitting elements. The diode has a double-layer structure of organic thin films, prepared by vapor deposition. Efficient injection of holes ...

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, an...

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Electrocatalysis plays a central role in clean energy conversion, enabling a number of sustainable processes for future technologies. This review discusses design strategies for state-of-the-art heterogeneous electrocata...

Materias / palabras clave: Quantum computer; Computer science; Qubit; Human genome; DNA sequencing; Computational biology; Genome; Algorithm; Biology; Genetics; Theoretical computer science; Quantum

Materias / palabras clave: Bibliography; Perturbation (astronomy); Linear operators; Perturbation theory (quantum mechanics); Mathematics; Computer science; Calculus (dental); Library science; Physics; Mathematical analysis; Medicine; Quantum mech...

A number of extensions to the multisolution approach to the crystallographic phase problem are discussed in which the negative quartet relations play an important role. A phase annealing method, related to the simulated ...