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Relevant bibliographies by topics / Computational physics|Physical chemistry|Physics

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Academic literature on the topic 'Computational physics|Physical chemistry|Physics'

Author: Grafiati

Published: 9 July 2021

Last updated: 11 February 2022

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Journal articles on the topic "Computational physics|Physical chemistry|Physics"

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Ponti, Alessandro. "Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening." Molecules 25, no. 22 (2020): 5301. http://dx.doi.org/10.3390/molecules25225301.

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In the first paragraph of his 1929 paper “Quantum Mechanics of Many-Electron Systems”, Dirac wrote that “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble [...]

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Sullivan, Andrew L. "Wildland surface fire spread modelling, 1990 - 2007. 1: Physical and quasi-physical models." International Journal of Wildland Fire 18, no. 4 (2009): 349. http://dx.doi.org/10.1071/wf06143.

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In recent years, advances in computational power have led to an increase in attempts to model the behaviour of wildland fires and to simulate their spread across the landscape. The present series of articles endeavours to comprehensively survey and précis all types of surface fire spread models developed during the period 1990–2007, providing a useful starting point for those readers interested in recent modelling activities. The current paper surveys models of a physical or quasi-physical nature. These models are based on the fundamental chemistry and physics, or physics alone, of combustion

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Hasnip, Philip J., Keith Refson, Matt I. J. Probert, Jonathan R. Yates, Stewart J. Clark, and Chris J. Pickard. "Density functional theory in the solid state." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (2014): 20130270. http://dx.doi.org/10.1098/rsta.2013.0270.

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Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibra

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Leszczynski, Jerzy. "Preface: Computational Chemistry." Structural Chemistry 14, no. 5 (2003): 429. http://dx.doi.org/10.1023/b:stuc.0000004671.95092.2b.

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Zhou, Jian Guo. "Macroscopic Lattice Boltzmann Method." Water 13, no. 1 (2020): 61. http://dx.doi.org/10.3390/w13010061.

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The lattice Boltzmann method (LBM) is a highly simplified model for fluid flows using a few limited fictitious particles. It has been developed into a very efficient and flexible alternative numerical method in computational physics, demonstrating its great power and potential for resolving more and more challenging physical problems in science and engineering covering a wide range of disciplines such as physics, chemistry, biology, material science and image analysis. The LBM is implemented through the two routine steps of streaming and collision using the three parameters of the lattice size

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Berthier, G., M. Defranceschi, and C. Le Bris. "Shortcomings in computational chemistry." International Journal of Quantum Chemistry 93, no. 3 (2003): 156–65. http://dx.doi.org/10.1002/qua.10550.

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Rassolov, Vitaly A., and Sophya Garashchuk. "Computational complexity in quantum chemistry." Chemical Physics Letters 464, no. 4-6 (2008): 262–64. http://dx.doi.org/10.1016/j.cplett.2008.09.026.

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Náray-Szabó, Gábor, János G. Ángyán, Péter R. Surján, et al. "Computational chemistry on a PC." International Journal of Quantum Chemistry 38, no. 2 (1990): 163–71. http://dx.doi.org/10.1002/qua.560380211.

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Storm, Freja E., Maria Harris Rasmussen, Kurt V. Mikkelsen, and Thorsten Hansen. "Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation." Physical Chemistry Chemical Physics 21, no. 31 (2019): 17366–77. http://dx.doi.org/10.1039/c9cp03297e.

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The construction of open-system diabatic Hamiltonians relevant for the investigation of electron transfer processes is a computational challenge. Here all relevant parameters for Redfield propagations are extracted from ab initio computations.

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Perkins, Stephen J., David W. Wright, Hailiang Zhang, et al. "Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS)." Journal of Applied Crystallography 49, no. 6 (2016): 1861–75. http://dx.doi.org/10.1107/s160057671601517x.

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The capabilities of current computer simulations provide a unique opportunity to model small-angle scattering (SAS) data at the atomistic level, and to include other structural constraints ranging from molecular and atomistic energetics to crystallography, electron microscopy and NMR. This extends the capabilities of solution scattering and provides deeper insights into the physics and chemistry of the systems studied. Realizing this potential, however, requires integrating the experimental data with a new generation of modelling software. To achieve this, the CCP-SAS collaboration (http://www

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Dissertations / Theses on the topic "Computational physics|Physical chemistry|Physics"

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Thompson, Travis W. "Tuning the Photochemical Reactivity of Electrocyclic Reactions| A Non-adiabatic Molecular Dynamics Study." Thesis, California State University, Long Beach, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10839950.

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<p> We use non-adiabatic <i>ab initio</i> molecular dynamics to study the influence of substituent side groups on the photoactive unit (Z)-hexa-1,3,5-triene (HT). The Time-Dependent Density Functional Theory Surface Hopping method (TDDFT-SH) is used to investigate the influence of substituted isopropyl and methyl groups on the excited state dynamics. The 1,4 and 2,5-substituted molecules are simulated: 2,5-dimethylhexa-1,3,5-triene (DMHT), 2-isopropyl-5-methyl-1,3,5-hexatriene (2,5-IMHT), 3,7-dimethylocta-1,3,5-triene (1,4-IMHT), and 2,5-diisopropyl-1,3,5-hexatriene (DIHT). We find that HT and

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Mithen, James Patrick. "Molecular dynamics simulations of the equilibrium dynamics of non-ideal plasmas." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:3bae84f9-530d-43da-ad7e-bb9a1784cd1d.

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Molecular dynamics (MD) simulations are used to compute the equilibrium dynamics of a single component fluid with Yukawa interaction potential v(r) = (Ze)^2 exp(−r/λs )/4π eps_0 r. This system, which is known as the Yukawa one-component plasma (YOCP), represents a simplified description of a non-ideal plasma consisting of ions, charge Ze, and electrons. For finite screening lengths λs, the MD results are used to investigate the domain of validity of the hydrodynamic description, i.e., the description given by the Navier-Stokes equations. The way in which this domain depends on the thermodynami

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Boromand, Arman. "Computational Studies on Multi-phasic Multi-componentComplex Fluids." Case Western Reserve University School of Graduate Studies / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=case1480500319335545.

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Ojaghlou, Neda. "Adhesion at Solid/Liquid Interfaces." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/6079.

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The adhesion at solid/liquid interface plays a fundamental role in diverse fields and helps explain the structure and physical properties of interfaces, at the atomic scale, for example in catalysis, crystal growth, lubrication, electrochemistry, colloidal system, and in many biological reactions. Unraveling the atomic structure at the solid/liquid interface is, therefore, one of the major challenges facing the surface science today to understand the physical processes in the phenomena such as surface coating, self-cleaning, and oil recovery applications. In this thesis, a variety of theory/co

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Olivares-Amaya, Roberto. "Quantum Chemistry in Nanoscale Environments: Insights on Surface-Enhanced Raman Scattering and Organic Photovoltaics." Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10184.

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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 th

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Cioce, Christian R. "Computational Investigations of Potential Energy Function Development for Metal-Organic Framework Simulations, Metal Carbenes, and Chemical Warfare Agents." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5666.

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Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these fra

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Wright, Christopher James. "Theoretical studies of underscreened Kondo physics in quantum dots." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:62207edb-af3a-4340-a6f2-5264b1374a41.

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We study correlated two-level quantum impurity models coupled to a metallic conduction band in the hope of gaining insight into the physics of nanoscale quantum dot systems. We focus on the possibility of formation of a spin-1 impurity local moment which, on coupling to the band, generates an underscreened (USC) singular Fermi liquid state. By employing physical arguments and the numerical renormalization group (NRG) technique, we analyse such systems in detail examining in particular both the thermodynamic and dynamic properties, including the differential conductance. The quantum phase trans

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Perdomo, Alejandro. "Designing and Probing Open Quantum Systems: Quantum Annealing, Excitonic Energy Transfer, and Nonlinear Fluorescence Spectroscopy." Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10290.

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The 20th century saw the first revolution of quantum mechanics, setting the rules for our understanding of light, matter, and their interaction. The 21st century is focused on using these quantum mechanical laws to develop technologies which allows us to solve challenging practical problems. One of the directions is the use quantum devices which promise to surpass the best computers and best known classical algorithms for solving certain tasks. Crucial to the design of realistic devices and technologies is to account for the open nature of quantum systems and to cope with their interactions wi

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Toulouse, Julien. "Développements méthodologiques en chimie quantique : méthodes de Monte Carlo quantique et théorie de la fonctionnelle de la densité." Habilitation à diriger des recherches, Université Pierre et Marie Curie - Paris VI, 2012. http://tel.archives-ouvertes.fr/tel-00851489.

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Ce document résume mes activités de recherche depuis 2005 portant sur le développement de méthodes pour calculer la structure électronique de systèmes moléculaires et s'organisant autour de deux thématiques : (1) Méthodes de Monte Carlo quantique (QMC) : j'ai développé plusieurs aspects des méthodes QMC pour pouvoir faire des calculs de référence en chimie quantique (méthodes d'optimisation des fonctions d'onde pour états fondamentaux et excités, nouvelles formes de fonctions d'onde explicitement corrélées et estimateurs statistiques améliorés pour les observables); (2) Théorie de la fonctionn

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Derry, Philip. "Quasiparticle interference in strongly correlated electronic systems." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:f487c821-dbbb-4ebe-8b05-c13807379c2c.

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We investigate the manifestation of strong electronic correlations in the quasiparticle interference (QPI), arising from the scattering of conduction electrons from defects and impurities in an otherwise translationally-invariant host. The QPI may be measured experimentally as the Fourier transform of the spatial modulations in the host surface density of states that result, which are mapped using a scanning tunnelling microscope. We calculate the QPI for a range of physically relevant models, demonstrating the effect of strong local electronic correlations arising in systems of magnetic impur

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Books on the topic "Computational physics|Physical chemistry|Physics"

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Nishikawa, Kiyoshi. Quantum Systems in Chemistry and Physics: Progress in Methods and Applications. Springer Netherlands, 2012.

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Komech, Alexander. Quantum Mechanics: Genesis and Achievements. Springer Netherlands, 2013.

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Birdi, K. S. Fractals in Chemistry, Geochemistry, and Biophysics: An Introduction. Springer US, 1993.

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Lam, Lui. Modeling Complex Phenomena: Proceedings of the Third Woodward Conference, San Jose State University, April 12-13, 1991. Springer New York, 1992.

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Kalikmanov, V. I. Nucleation Theory. Springer Netherlands, 2013.

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Fantoni, Riccardo. The Janus Fluid: A Theoretical Perspective. Springer International Publishing, 2013.

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Cremer, Till. Ionic Liquid Bulk and Interface Properties: Electronic Interaction, Molecular Orientation and Growth Characteristics. Springer International Publishing, 2013.

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Vesely, Franz J. Computational Physics: An Introduction. Springer US, 1994.

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service), SpringerLink (Online, ed. Thin Liquid Films: Dewetting and Polymer Flow. Springer Netherlands, 2012.

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Blöchl, P. E. Computations for the Nano-Scale. Springer Netherlands, 1993.

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Book chapters on the topic "Computational physics|Physical chemistry|Physics"

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Boddu, Veera M., Carmen Costales-Nieves, Reddy Damavarapu, Dabir S. Viswanath, and Manoj K. Shukla. "Physical Properties of Select Explosive Components for Assessing Their Fate and Transport in the Environment." In Challenges and Advances in Computational Chemistry and Physics. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-59208-4_10.

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"Introduction." In The Quantum Classical Theory, edited by Gert D. Billing. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195146196.003.0005.

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Molecular dynamics deals with the motion of and the reaction between atoms and molecules. The fundamental theory for the description of essentially all aspects of the area has been known and defined through the non-relativistic Schrdinger equation since 1926. The “only” problem, therefore, is the solution of this fundamental equation. Unfortunately, this solution is not straightforward and, as early as 1929, prompted the following remark by Dirac (1929). . . The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the application of these laws leads to equations much too complicated to be soluble. . . . Dirac could, for that matter, have added the area of molecular biochemistry. But here the systems become even bigger and therefore the above statement is even more correct. What neither Dirac nor anybody else at that time could foresee was the invention of the computer. With that, a whole new area, namely that of computational chemistry, was created. The recent five-volume work Encyclopedia of Computational Chemistry (1998[1]), with several hundred entries, bears witness to the tremendous evolution in this particular area over the last fifty years or so. The success of computational chemistry has to do not only with computers and the increase in computational speed but also with the development of new methods. Here again it should be emphasized that the availability of computers makes the construction of approximate methods a very rich and diverse field with many possibilities. Thus, this combination of computer power and the invention of theoretical and computational methods has changed the pessimistic point of view into an optimistic one. To quote Clementi (1972), “We can calculate everything.” Although this statement, at least in 1972, was somewhat optimistic, development since then has shown that the attitude should be quite optimistic. The purpose of approximate methods should be, and always is, to try to circumvent the bad scaling relations of quantum mechanics.

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Daniel, Ben Kei. "Foundations of Social Modeling." In Social Capital Modeling in Virtual Communities. IGI Global, 2009. http://dx.doi.org/10.4018/978-1-60566-663-1.ch009.

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A model is an abstract representation of reality. It can be an object, a system or an idea. In general terms, one could say that a model is a simplification of reality. Modeling is a fundamental and quantitative way to understand complex phenomena and systems. Modelling make up a scientific approach that can be applied to analyse a wide range of physical and social problems. Modelling of complex systems is becoming increasingly a common practice in virtually different disciplines, giving rise to active fields of studies such as mathematical modelling, econometrics, social modelling, computational physics, chemistry, mechanics, and biology, to name just a few. Through modeling one can readily cross over from one discipline to another, the basic concepts and techniques are relatively the same. Computational models are useful tools for representing abstractions and concrete realities. Computational models are intended to provide knowledge about social and technical aspect of systems and their users. They are capable of providing computer systems designers and research analysts with rich insights to build processes, procedures and tools to support systems operations in order to adapt these operations to peoples’ technology needs. This Chapter presents an overview of computational modelling. It provides examples of computational models types and how they are currently used to inform our understanding of issues connected to users and computer systems. The goal of the Chapter is to present the reader with the background knowledge necessary for understanding the Bayesian computational approach presented in this book and to draw their attention to think about ways in which modelling can be used to analyse and understand problems in other social systems.

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Conference papers on the topic "Computational physics|Physical chemistry|Physics"

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Murthy, Jayathi Y. "Computational Heat Transfer in Complex Systems: A Review of Needs and Opportunities." In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-23367.

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During the few decades, computational techniques for simulating heat transfer in complex industrial systems have reached maturity. Combined with increasingly sophisticated modeling of turbulence, chemistry, radiation, phase change and other physics, powerful computational fluid dynamics (CFD) and computational heat transfer (CHT) solvers have been developed which are beginning to enter the industrial design cycle. In this paper, an overview of emerging simulation needs is first given, and currently-available CFD techniques are evaluated in light of these needs. Emerging computational methods w

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Gott, Kevin, Anil Kulkarni, and Jogender Singh. "A Comparison of Continuum, DSMC and Free Molecular Modeling Techniques for Physical Vapor Deposition." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-66433.

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Advanced Physical Vapor Deposition (PVD) techniques are available that produce thin-film coatings with adaptive nano-structure and nano-chemistry. However, such components are manufactured through trial-and-error methods or in repeated small increments due to a lack of adequate knowledge of the underlying physics. Successful computational modeling of PVD technologies would allow coatings to be designed before fabrication, substantially improving manufacturing potential and efficiency. Previous PVD modeling efforts have utilized three different physical models depending on the expected manufact

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Akbas, Sabahattin, Victor Martinez-Quiroga, Fatih Aydogan, Abderrafi M. Ougouag, and Chris Allison. "Survey of Coupling Schemes in Traditional Coupled Neutronics and Thermal-Hydraulics Codes." In ASME 2015 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/imece2015-52990.

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The design and the analysis of nuclear power plants (NPPs) require computational codes to predict the behavior of the NPP nuclear components and other systems (i.e., reactor core, primary coolant system, emergency core cooling system, etc.). Coupled calculations are essential to the conduct of deterministic safety assessments. Inasmuch as the physical phenomena that govern the performance of a nuclear reactor are always present simultaneously, ideally computational modeling of a nuclear reactor should include coupled codes that represent all of the active physical phenomena. Such multi-physics

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Klinkov, Konstantin, Christian Eigenbrod, Frank Giese, Peter Rickmers, and Manfredo Reimert. "Simulation of Spray Autoignition Introducing “Spraylets”." In ASME Turbo Expo 2012: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/gt2012-69413.

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Spray ignition is a complex combination of physical and chemical processes. Therefore there is no way to simulate all processes without significant simplifications. Dynamic and thermal effects of droplets in a two phase flow are respected through averaged properties of mass, momentum and energy. When modeling mixing of fuel vapor with the surrounding gas, the differences between diffusion rates of components as well as the finite penetration of the diffusion fluxes are not taken into account. Last seen in the fact that fuel vapor is uniformly mixed with the gas filling within the calculation c

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Roy, Arnab, Srinath V. Ekkad, and Uri Vandsburger. "Prediction and Validation of Performance of an Entrained Flow Gasifier Model." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-63770.

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Computational fluid dynamics (CFD) simulation of a single stage, dry-feed entrained flow gasifier is carried out to predict several physical and chemical processes within the gasifier. The model is developed using a commercial software package FLUENT. The CFD model is based on an Eulerian-Lagrangian framework, where the continuous fluid phase is modeled in Eulerian approach and the particle flow trajectory is simulated in Lagrangian frame. The two phases are coupled by appropriate source terms in the conservation equations. The gasification process can be divided into the following sub-process

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Rawat, Rajesh, Jennifer P. Spinti, Wing Yee, and Philip J. Smith. "Parallelization of a Large Scale Hydrocarbon Pool Fire in the Uintah PSE." In ASME 2002 International Mechanical Engineering Congress and Exposition. ASMEDC, 2002. http://dx.doi.org/10.1115/imece2002-33105.

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Realistic simulation of complicated systems such as large-scale pool fires requires the representation of relevant physical processes such as turbulent reacting flows, convective and radiative heat transfer, and fundamental gas-phase chemistry. Resolution of the length and time scales responsible for controlling the dynamic features of fire are also required to capture important fire physics. Resolving these length and time scales, however, requires massively parallel computations. To achieve coupling of these complicated processes in a massively parallel environment, software components that

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