###### initio

- Using tight-binding model and state-of-the-art ab initio simulations, it has been discovered that a band gap might be opened at the Dirac point in graphene nanoribbons due to the spin-orbit coupling. (hindawi.com)
- Pople pioneered the development of more sophisticated computational methods, called ab initio quantum chemistry methods, that use basis sets of either Slater type orbitals or Gaussian orbitals to model the wave function. (wikipedia.org)
- It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree-Fock models, and thermochemical recipes including G3(MP2) and T1. (wikipedia.org)

###### chemistry

- Sir John Anthony Pople, KBE FRS (31 October 1925 - 15 March 2004) was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry. (wikipedia.org)
- One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of molecules. (wikipedia.org)
- Spartan is a molecular modelling and computational chemistry application from Wavefunction. (wikipedia.org)
- Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity. (wikipedia.org)

###### computational

- In particular, we can devise novel theoretical models of computation that are intended to faithfully reflect the computational capabilities of physics at the nano-scale, in order to serve as a basis for the most powerful possible future nanocomputer architectures. (foresight.org)
- Meanwhile, theoretical modeling and computational simulation have advanced as much as the experimental techniques in nanomaterials science. (hindawi.com)

###### experimental

- Finally, a lack of appropriate models would leave myriads of raw experimental data totally unrelated and incomprehensible. (springer.com)
- It provides a theoretical basis for understanding numerous experimental observations on commensurate and incommensurate structures, as well as accompanying phase transitions, in magnets, alloys, adsorbates, polytypes, multiferroics, and other solids. (wikipedia.org)
- Studies of α B D {\displaystyle \alpha _{BD}} and α F L {\displaystyle \alpha _{FL}} can be theoretical, based on calculations, or experimental (either quantitative, based on X-ray crystallography, or inferred and semiquantitative, rationalizing results of particular chemical reactions), or a combination of these. (wikipedia.org)

###### Selke

- The model was introduced in 1961 by Roger Elliott from the University of Oxford, but only given this name in 1980 by Michael E. Fisher and Walter Selke. (wikipedia.org)
- Walter Selke (born 1947) is a German retired professor for Theoretical Physics at the RWTH Aachen. (wikipedia.org)

###### mathematical

- Using computer simulations and mathematical models, scientists developed a new theoretical model on the evolution of cooperation, finding that direct reciprocity alone is not enough, and that population structure is necessary in order to reach a high level of cooperation. (scitechdaily.com)
- Using computer simulations and mathematical models, a group of scientists around Julian Garcia from the Max-Planck Institute of Evolutionary Biology in Plön have developed a new model that is taking both concepts into account. (scitechdaily.com)

###### novel

- These developments together have been creating new opportunities for modeling and simulation of electronic properties of nanomaterials, as well as for designing novel nanoelectronic devices. (hindawi.com)
- We will present a novel aggregation-dissociation model of clusters. (ens.fr)

###### statistical physics

- In statistical physics, the axial (or anisotropic) next-nearest neighbor Ising model, usually known as the ANNNI model, is a variant of the Ising model in which competing ferromagnetic and antiferromagnetic exchange interactions couple spins at nearest and next-nearest neighbor sites along one of the crystallographic axes of the lattice. (wikipedia.org)

###### Approaches

- The hypostatic model of personality is a view asserting that humans present themselves in many different aspects or hypostases, depending on the internal and external realities they relate to, including different approaches to the study of personality. (wikipedia.org)
- The model falls into the category of complex, biopsychosocial approaches to personality. (wikipedia.org)

###### calculations

- Quantum chemical calculations are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on transition states, or based on Hammond's postulate, by modeling the steric and electronic demands of the reactants. (wikipedia.org)
- Quantitative calculations, leading directly to information about the geometries of transition states, and about reaction mechanisms in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. (wikipedia.org)

###### chemical

- The present series ofbooks dwells on the most important models of chemical bonding and on the variety of its manifestations. (springer.com)
- If quantum chemical models are employed, the wave function is calculated. (wikipedia.org)
- Often performed before calculating structure using a quantum chemical model. (wikipedia.org)

###### Evolution

- A theoretical model is presented, which accounts for the monodisperse state of such nanoparticles by considering the effect of charges on the particles and thus electrostatic energy during particle size evolution. (scientific.net)
- Scientists from the Max Planck Institute of Evolutionary Biology in Plön, Harvard University, and the University of Amsterdam have now developed a new model combining two possible explanations - direct reciprocity and population structure - and found that both repetition and structured population are essential for the evolution of cooperation. (scitechdaily.com)
- With D. Williams, J. Putinier, and J. Cramer (1990b) "What Empirical Testing of Hierarchies & Systems Allometry Says About General Systems Models of Evolution/Emergence", Proceedings of the 34th Annual Mtg. (wikipedia.org)

###### simulation

- S. Pillay, A. Peirce, and T. Kolokolnikov, M. Ward, An Asymptotic Analysis of the Mean First Passage Time for Narrow Escape Problems : Part I : Two-Dimensional Domains (SIAM Multiscale Modeling and Simulation, (March 2009), 28 pages. (ens.fr)
- A. Cheviakov and R. Straube M. Ward, An Asymptotic Analysis of the Mean First Passage Time for Narrow Escape Problems : Part II : The Sphere (SIAM Multiscale Modeling and Simulation, (March 2009), 32 pages. (ens.fr)
- Through modeling and simulation, we solved the structures of these systems (two of which are shown above), and showed that complex oxide thin films form structures unlike those seen before. (nist.gov)
- Notable models developed with IWFM include the California Central Valley Groundwater-Surface Water Simulation Model (C2VSim), a model of the Walla-Walla Basin in Washington and Oregon, USA, a model of the Butte Basin, CA, USA, and several unpublished models. (wikipedia.org)
- Development and Calibration of the California Central Valley Groundwater-Surface Water Simulation Model (C2VSim)], Version 3.02-CG" (PDF). (wikipedia.org)

###### study

- We argue that a silicon implementation of the reversible 3-D mesh could be valuable today for speeding up certain scientific and engineering computations, and propose that the model should become a focus of future study in the theory of parallel algorithms for a wide range of problems. (foresight.org)
- Zakaraya M.G., Ulstrup J., Legarth J.B. (1994) Theoretical Model for the Study of CO Binding to Hemoproteins. (springer.com)

###### framework

- The theoretical framework proposed in this paper allows us to examine these two conflicting effects. (repec.org)
- A model of health for UMC clergy is proposed that categorizes 42 moderators of health into each of five levels drawn from the Socioecological Framework: Intrapersonal, Interpersonal, Congregational, United Methodist Institutional, and Civic Community. (springer.com)
- Many of the features within IWFM mimic those with the MODFLOW framework of models with competing projects, such as the Central Valley Hydrologic Model (CVHM). (wikipedia.org)
- Land usage modeling mimics that presented by the MODFLOW Farm Process Framework, which has released FMP1, FMP2, and FMP3, which was re-branded as MODFLOW-OWHM. (wikipedia.org)

###### 2000

- Béla A. Bánáthy and Béla H. Bánáthy, pp. 1157-1164, ISSS, Systems Thinking and Dynamic Modeling Conference (June 25-27, 2000) Archived 2001-11-17 at Archive.is. (wikipedia.org)

###### crystals

- The SiO2 colloids were used as building blocks to self-assemble into the colloidal crystals, which photonic band gaps are close to the theoretical values, and can be modified by changing the size SiO2 nanospheres. (scientific.net)
- The model is a prototype for complicated spatially modulated magnetic superstructures in crystals. (wikipedia.org)

###### Analysis

- Relative Performance Payment in Cooperatives - A Model-Theoretical Analysis ," 2013 Conference (57th), February 5-8, 2013, Sydney, Australia 152162, Australian Agricultural and Resource Economics Society. (repec.org)
- This paper presents a theoretical model for the analysis of decisions regarding farm household labour allocation. (repec.org)

###### mesh

- In this paper we present arguments that a reversible 3-D mesh of processors is an optimal physically-realistic model for scalable computers. (foresight.org)

###### phenomena

- The renowned theoretical physicist Victor F. Weisskopf rightly pointed out that a real understanding of natural phenomena implies a clear distinction between the essential and the peripheral. (springer.com)
- This new model would also enable us to acquire more accurate and understandable vision on the phenomena in unmyelinated nerves in addition to the conventional electric circuit model and cable theory. (frontiersin.org)
- Widom, B. An Exactly Solvable Model for Depletion Phenomena. (wikipedia.org)

###### structures

- The fourth paper proposes two designs of silicon-on-Insulator (SOI) structures by theoretical modeling. (hindawi.com)

###### molecular

- Indeed, without theoretical models one would be swamped by too many details embodied in intricate accurate molecular wavefunctions. (springer.com)

###### paper

- The aim of this paper is to add to this debate and this requires us to critique the current models. (diva-portal.org)
- During this time she co-authored a paper in The Astrophysical Journal, called "Theoretical Modeling of Starburst Galaxies", which as of 2016 was her most-cited publication. (wikipedia.org)

###### studies

- The Labour Allocation Decisions of Farm Households: Defining a theoretical model ," Working Papers 137021, Factor Markets, Centre for European Policy Studies. (repec.org)

###### cell

- Theoretical models of cell differentiation. (wikipedia.org)

###### computer

- Although a complete nanotechnology does not yet exist, we can already foresee some new directions in theoretical computer science that will be required to help us design maximally efficient computers using nano-scale components. (foresight.org)
- Integrated Water Flow Model (IWFM) is a computer program for simulating water flow through the integrated land surface, surface water and groundwater flow systems. (wikipedia.org)

###### physical

- We show that any physical architecture based on irreversible logic devices would be asymptotically slower than realizations of our model, and we argue that no physical realization of computation aside from quantum computation could be asymptotically faster. (foresight.org)
- T. Lagache E. Dauty D. Holcman, Physical principles and models describing intracellular virus particle dynamics, Current Opinion in Microbiology, 12,4 (2009). (ens.fr)

###### behave

- a model based on the assumption that households behave to maximise utility, which is a function of consumption and leisure, and is subject to time and budget constraints. (repec.org)
- The model states that a person can behave and appear to others in many ways, depending on how that person is, but also on how that person is viewed by the others (scientists included). (wikipedia.org)

###### methods

- Personality is viewed as both an agency and a construction, along with its development and psychopathology, as the model is accompanied by specific methods of assessment and therapy, addressing each of the personality dimensions. (wikipedia.org)

###### basis

- On the basis of this equivalent circuit model, the conduction of the nerve is often described by using a theory in which the conduction is regarded as an electric current on imaginary electric longitudinal leads running inside and outside the axon membrane, known as a cable theory ( Koch, 1984 ). (frontiersin.org)

###### consider

- Pople considered himself more of a mathematician than a chemist, but theoretical chemists consider him one of the most important of their number. (wikipedia.org)

###### either

- This feature allows other models to be easily linked with IWFM, to either enhance the capabilities of the target model (for example, by adding groundwater flow to a land surface-surface water model) or to enhance the capabilities of IWFM (for example, linking an economic model to IWFM to dynamically change the crop mix based on the depth to groundwater, as the cost of pumping increases with depth to water). (wikipedia.org)

###### known

- The earlier editions of Theoretical Models & Processes of Reading are known to many of us & readers of. (google.com)
- The earlier editions of Theoretical Models & Processes of Reading are known to many of us & readers of this edition will be eager to see what is new & to ponder the criteria for selection of what is old. (google.com)

###### numerous

- In the first case we show that a popular theoretical model, which has been used by numerous researchers to show enhanced thermal transport in fact leads to the opposite result, namely that nanofluids do not show improved heat transfer when compared to the base fluid. (techconnectworld.com)

###### place

- But, so what is the Bertrand model in the first place? (coursera.org)
- Based on this new model, the propagation of the nerve conduction was suggested to take place far before the generation of action potential at each channel. (frontiersin.org)
- He has (co)organized several workshops and conferences, for instance, in the years 1988 to 1997, a series of meetings with physicists from the Landau Institute for Theoretical Physics, which took place alternately in Germany and Russia. (wikipedia.org)

###### theory

- Nerve conduction in unmyelinated fibers has long been described based on the equivalent circuit model and cable theory. (frontiersin.org)
- It is both a dimensional model and an aspect theory, in the sense of the concept of multiplicity. (wikipedia.org)

###### show

- Figures show the conventional equivalent circuit model, proposed by Hodgkin and Huxley. (frontiersin.org)

###### system

- The groundwater process is linked to the WRIMS modeling system and used in the water resources optimization model CalSim. (wikipedia.org)

###### data

- Research to date on the health-related beliefs and experiences of clergy lacks a comprehensive data-driven model of clergy health. (springer.com)
- IWFM input data sets incorporate a time stamp, allowing users to run a model for a specified time period without editing the input files. (wikipedia.org)

###### allows

- This allows each IWFM process to be run independently as a stand-alone model, or to be linked to other programs. (wikipedia.org)

###### Dimensions

- Widom, B. Model of Hydrophobic Attraction in Two and Three Dimensions. (wikipedia.org)
- The model describes personality aspects and dimensions, as well as intra- and interpersonal relations. (wikipedia.org)

###### concept

- Based on this concept, we employ a new conductive model focusing on the distribution of voltage-gated sodium ion channels and Coulomb force between electrolytes. (frontiersin.org)

###### present

- We will present some models of gene activation by a transcription factor and finally the dynamics of dsDNA repair. (ens.fr)

###### electric

- in this model, movement of an electric charge penetrating through the membrane was described as a parallel alignment of conductance for each type of ion ( Hodgkin and Huxley, 1952 ). (frontiersin.org)

###### certain

- The hypostatic relations of the human mind also imply the existence of a hypostatic model of consciousness, representing the contents of consciousness as an identity of various aspects, different only with respect to each other, but tending to coincide in a certain aspect of their consideration. (wikipedia.org)