Relevant bibliographies by topics / Ab initio force field

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Ab initio force field'

Author: Grafiati
Published: 4 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Ab initio force field"

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Masia, Marco. "Ab initio based polarizable force field parametrization." Journal of Chemical Physics 128, no. 18 (2008): 184107. http://dx.doi.org/10.1063/1.2919161.

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Williams, D. E., and D. Gao. "Intermolecular Force-Field Parameters for Boron Hydrides." Acta Crystallographica Section B Structural Science 54, no. 1 (1998): 41–49. http://dx.doi.org/10.1107/s0108768197012147.

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Intermolecular atom–atom force-field parameters of the (exp-6-1) type for B and H atoms in boron hydrides were determined. They were obtained by full-weighted least-squares minimization of 116 forces in 15 observed crystal structures of boranes, the heat of sublimation of B10H14 and data from ab initio wavefunction calculations for diborane. Net atomic charges were obtained by fitting them to molecular electric potentials calculated from ab initio wavefunctions. Charges of terminal hydrogens were usually negative and those of bridging hydrogens usually positive. Repulsion-energy calculations f
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Wang, Dong, Qiang Shi, and Qing-Shi Zhu. "An ab initio quartic force field of PH3." Journal of Chemical Physics 112, no. 21 (2000): 9624–31. http://dx.doi.org/10.1063/1.481579.

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Kuramshina, Gulnara M., and Alexander A. Zakharov. "Stable numerical methods for determination of the molecular clusters force fields." Journal of Inverse and Ill-posed Problems 28, no. 5 (2020): 621–31. http://dx.doi.org/10.1515/jiip-2020-0086.

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AbstractThe inverse problem of molecular force fields calculation is considered within the theory of regularization. In our strategy, we choose the stabilizing matrix F^{0} as a result of quantum mechanical calculations. The solution of the inverse problem is finding a matrix 𝐹 which is the nearest by the chosen Euclidean norm to the given ab initio F^{0}. The optimized solution is referred to as regularized quantum mechanical force field (RQMFF). Regularizing algorithms of molecular force fields calculation based on the joint treatment of experimental and ab initio quantum mechanical data hav
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Qian, Jie, Junfan Xia, and Bin Jiang. "Machine learning molecular dynamics simulations of liquid methanol." JUSTC 54, no. 6 (2024): 0603. http://dx.doi.org/10.52396/justc-2024-0031.

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As the simplest hydrogen-bonded alcohol, liquid methanol has attracted intensive experimental and theoretical interest. However, theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals. Inspired by recent studies on bulk water using increasingly accurate machine learning force fields, we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction. Molecular dynamics simulations on this machine learning force field are
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Chaban, Vitaly V. "Force field development and simulations of senior dialkyl sulfoxides." Physical Chemistry Chemical Physics 18, no. 15 (2016): 10507–15. http://dx.doi.org/10.1039/c5cp08006a.

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Thermodynamics, structure, and dynamics of diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) were investigated using ab initio calculations and non-polarizable potential based molecular dynamics (MD) simulations.
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Demaison, J., James E. Boggs, and H. D. Rudolph. "Ab initio anharmonic force field and ab initio and experimental equilibrium structures of formyl chloride." Journal of Molecular Structure 695-696 (June 2004): 145–53. http://dx.doi.org/10.1016/j.molstruc.2003.10.035.

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Peng, Jie, and Liping Wang. "The study of the convergence conditions of the deep-learning method in the Li10GeP2S12 solid state electrolyte system." Journal of Physics: Conference Series 2713, no. 1 (2024): 012071. http://dx.doi.org/10.1088/1742-6596/2713/1/012071.

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Abstract The ionic conductivity of solid-state electrolytes at room temperature is crucial for commercializing lithium-ion batteries with solid-state electrolytes. Ab initio methods encounter a challenge due to their substantial computational resource demands. Classical molecular dynamics methods, on the other hand, are suitable for large-scale systems with simulation times reaching the nanosecond scale. However, they rely on empirical parameters in force fields, limiting their use to systems with well-established and extensively validated parameters, which is a constraint in studying new mate
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Tangney, P., and S. Scandolo. "An ab initio parametrized interatomic force field for silica." Journal of Chemical Physics 117, no. 19 (2002): 8898–904. http://dx.doi.org/10.1063/1.1513312.

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Li, Ying, Hui Li, Frank C. Pickard, et al. "Machine Learning Force Field Parameters from Ab Initio Data." Journal of Chemical Theory and Computation 13, no. 9 (2017): 4492–503. http://dx.doi.org/10.1021/acs.jctc.7b00521.

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Dissertations / Theses on the topic "Ab initio force field"

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Alqahtani, Huda. "Ab initio and force field investigations of physical hydrogen adsorption in Zeolitic Imidazole Frameworks." Thesis, Cardiff University, 2018. http://orca.cf.ac.uk/115490/.

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Recent theoretical calculations and experiments have considered that metal-organic frameworks are promising for storing molecular hydrogen (H2). Optimizing the geometry and the interaction energy of storing for enormous H2 storage is of great current interest. In this work, we used specific category of MOFs, Zeolitic Imidazole Frameworks (ZIFs). We carried out calculations through high-accuracy electronic structure calculations (MP2, CCSD and CCSD(T)) levels of theory, with controlled errors. Also we established and calibrated a computational protocol for accurately predicting the binding ener
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Naseem-Khan, Sehr. "Development of a polarizable ab initio force field : From separability of intermolecular interactions to condensed phase properties." Thesis, Sorbonne université, 2018. http://www.theses.fr/2018SORUS564.

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Grâce aux récents progrès de l’informatique, il devient alors possible d’utiliser des champs de forces polarisables sophistiqués tel que SIBFA. En effet, le potentiel intermoléculaire SIBFA et ses gradients sont désormais implémentés dans le code Tinker-HP. La calibration initiale de SIBFA est basée sur la méthode RVS, une méthode de décomposition de l’énergie seulement accessible au niveau Hartree-Fock. Ainsi, les objectifs de ce travail sont double : i) choisir une nouvelle méthode référence de décomposition de l’énergie afin d’obtenir les paramètres de SIBFA au niveau corrélé ; ii) réaliser
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Rimsza, Jessica M. "Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc849660/.

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Due to the wide application of silica based systems ranging from microelectronics to nuclear waste disposal, detailed knowledge of water-silica interactions plays an important role in understanding fundamental processes, such as glass corrosion and the long term reliability of devices. In this dissertation, atomistic computer simulation methods have been used to explore and identify the mechanisms of water-silica reactions and the detailed processes that control the properties of the water-silica interfaces due to their ability to provide atomic level details of the structure and reaction path
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Bhatti, Asif Iqbal. "Calculs ab-initio et simulations atomistiques des propriétés thermodynamiques et cinétiques de complexes de métaux de transition utilisés comme batteries." Thesis, Université Grenoble Alpes (ComUE), 2018. http://www.theses.fr/2018GREAI092/document.

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Ce travail théorique vise à étudier, via les méthodes Premiers Principes, les propriétés des complexes de métaux de transitions, left[Mleft(dmbpyright)_{3}right]^{n+}nCi^{-} pour un usage en batterie. Pour cette étude ab-initio, les composés mono et bi-nucléaires ont été retenus. La pertinance de notre modélisation a été validée sur les composés mononucléaires. Nous nous sommes interessé au complexes de Fe, Ru et Cu pour lesquels une validation expérimentale était possible. Notre étude a principalement consisté à faire varier les degrés de liberté que nous possédons pour optimiser le voltage e
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Merabti, Karim. "Yellow Fluorescent Protein : étude du π stacking : élaboration d'un modèle du déclin de fluorescence". Thesis, Université Paris-Saclay (ComUE), 2015. http://www.theses.fr/2015SACLS264/document.

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Le cadre général de cette thèse est une étude théorique par chimie quantique et dynamique moléculaire de la relation entre la structure et la fluorescence des protéines fluorescentes, en particulier, de la protéine fluorescente jaune (YFP). Dans cette protéine l'énergie de transition électronique est réduite par rapport à celle de la protéine fluorescente verte (GFP) en raison de l'empilement π entre le chromophore (la partie qui peut absorber et émetre de la lumiere visible au cœur de la protéine) et une tyrosine. Cet effet constitue la base de son utilité au laboratoire (transfert d'énergie
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Failali, Abdelmounaim. "Molecular modeling of organic phases after plutonium extraction." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR002.

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Après son séjour au sein d'un réacteur nucléaire, le combustible contient encore une quantité importante de matières valorisables qu’il est intéressant de récupérer, à savoir le plutonium et l'uranium.La récupération et la purification de ces actinides sont réalisées à l'aide d'un procédé hydrométallurgique appelé PUREX (Plutonium Uranium Recovering by Extraction), basé sur les techniques d'extraction liquide-liquide. Ce procédé nécessite l'utilisation d'une molécule spécifique pour extraire Pu et U, le phosphate de tri-n-butyle TBP. Les N, N-dialkylamides (monoamides) sont considérés comme un
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Jacobson, Leif David. "Approximating Many-Body Induction to Efficiently Describe Molecular Liquids and Clusters With Improved Accuracy." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1312480919.

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Jonasson, Gabriella. "Étude théorique de l’extinction de fluorescence des protéines fluorescentes : champ de forces, mécanisme moléculaire et modèle cinétique." Thesis, Paris 11, 2012. http://www.theses.fr/2012PA112121/document.

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Les protéines fluorescentes, comme la GFP (green fluorescent protein), sont des protéines naturellement fluorescentes qui sont utilisées pour leur rôle de marqueur, permettant de localiser des protéines dans les cellules et d'en suivre les déplacements. De nombreuses études expérimentales et théoriques ont été menées ces dix dernières années sur les protéines fluorescentes. De là, se forge une compréhension essentiellement qualitative du rôle de la protéine vis-à-vis de l’obtention ou non d’une émission radiative : il apparaît que la protéine permet la fluorescence en bloquant les processus qu
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Hyde, G. "Ab initio studies of weak force mediated molecular enantioselectivity." Thesis, University of Cambridge, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.604912.

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This thesis project investigates two of the mechanisms that have been postulated to explain the origin of the molecular homochirality found in living systems. These mechanisms are i. the Yamagata-Rein Hypothesis, which predicts that the weak neutral currents between electrons and nucleons result in a Parity-Violating Energy Difference (PVED) between a pair of molecular enantiomers; and ii. the Vester-Ulbricht Hypothesis, which predicts that the β-particles produced during weak force mediated nuclear β-decay interact differently with each of a pair of molecular enantiomers. Both hypotheses pred
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Bhattarai, Bishal. "Ab initio Structure Inversion for Amorphous Materials." Ohio University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1537349044469989.

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Books on the topic "Ab initio force field"

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J, Lee Timothy, and United States. National Aeronautics and Space Administration., eds. Accurate ab initio quartic force fields, vibrational frequencies, and heats of formation for FCN, FNC, ClCN, and ClNC. National Aeronautics and Space Administration, 1995.

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Pisani, C. Hartree-Fock ab initio treatment of crystalline systems. Springer-Verlag, 1988.

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Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic
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Masrour, Rachid. Electronic, Magnetic, and Thermoelectric Properties of Spinel Ferrite Systems: A Monte Carlo Study, Mean-Field Theory, High-Temperature Series Expansions, and Ab-Initio Calculations. Springer, 2023.

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Eriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Spin Dynamics at Finite Temperature. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0005.

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In Chapter 4 we presented a microscopic mechanism behind the LL equation and its connection to ab-initio results, such as that provided by density functional theory. All the analysis of Chapter 4 was done by considering a temperature T=0 K. Since most magnetic phenomena of interest are observed at finite temperature, it is important to generalize the analysis presented above to incorporate effects of finite temperature. In the discussion of Eqn. 4.1 it was mentioned briefly that finite temperature effects are incorporated in the stochastic field. Details of the coupling between temperature and
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Lattman, Eaton E., Thomas D. Grant, and Edward H. Snell. Pushing the Envelope. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780199670871.003.0014.

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Direct electron density determination from SAXS data opens up new opportunities. The ability to model density at high resolution and the implicit direct estimation of solvent terms such as the hydration shell may enable high-resolution wide angle scattering data to be used to calculate density when combined with additional structural information. Other diffraction methods that do not measure three-dimensional intensities, such as fiber diffraction, may also be able to take advantage of iterative structure factor retrieval. While the ability to reconstruct electron density ab initio is a major
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Kirczenow, George. Molecular nanowires and their properties as electrical conductors. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.4.

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This article describes the properties of molecular nanowires as electrical conductors. It begins by defining a molecular nanowire and describing a specific example of a molecular nanowire, along with the concept of molecular nanowire self-assembly. It then considers how molecular nanowires are realized in the laboratory as well as the relationships between these methodologies, the systems that are produced and some experiments being performed on them. It also looks at the different kinds of molecules, electrodes and linkers out of which molecular nanowires are being or may be constructed; the
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Kenyon, Ian R. Quantum 20/20. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780198808350.001.0001.

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This text reviews fundametals and incorporates key themes of quantum physics. One theme contrasts boson condensation and fermion exclusivity. Bose–Einstein condensation is basic to superconductivity, superfluidity and gaseous BEC. Fermion exclusivity leads to compact stars and to atomic structure, and thence to the band structure of metals and semiconductors with applications in material science, modern optics and electronics. A second theme is that a wavefunction at a point, and in particular its phase is unique (ignoring a global phase change). If there are symmetries, conservation laws foll
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Book chapters on the topic "Ab initio force field"

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Karpfen, Alfred. "Ab Initio Studies on Polyynes and Polydiacetylenes: Structure and Harmonic Force Field." In Polydiacetylenes. Springer Netherlands, 1985. http://dx.doi.org/10.1007/978-94-017-2713-6_9.

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Pulay, P., X. Zhou, and G. Fogarasi. "Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules." In Recent Experimental and Computational Advances in Molecular Spectroscopy. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1974-0_6.

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Cisneros, G. A., T. A. Darden, N. Gresh, et al. "Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics." In Challenges and Advances in Computational Chemistry and Physics. Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-1-4020-9956-4_6.

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Lotfi, Roghayyeh, Dundar E. Yilmaz, Lukas Vlcek, and Adri van Duin. "Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields." In 2D Metal Carbides and Nitrides (MXenes). Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-19026-2_9.

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Demetropoulos, I. N., I. P. Gerothanassis, and D. G. Papageorgiou. "The First Solvation Sphere of N-Methylformamide (NMF) in Water: MM2(87) Force Field and Ab Initio Studies." In Spectroscopy of Biological Molecules. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_17.

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Hernandez, B., G. Vergoten, A. Hernanz, and R. Navarro. "FTIR AND FT-Raman Spectra of ara-AMP, Assignment of Normal Modes from AB Initio HF/6-31G ** Force Field." In Spectroscopy of Biological Molecules: Modern Trends. Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5622-6_100.

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Kollman, Peter, Richard Dixon, Wendy Cornell, Thomas Fox, Chris Chipot, and Andrew Pohorille. "The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data." In Computer Simulation of Biomolecular Systems. Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-017-1120-3_2.

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Momany, Frank A., V. Joseph Klimkowski, and Lothar Schäfer. "On the use of conformationally dependent geometry trends from ab initio studies to determine empirical parameters for the CHARMm molecular mechanics force field." In Proteins. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-010-9063-6_57.

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Majoube, M., M. Henry, and G. Vergoten. "Vibrational Spectra of Hypoxanthine and 15N- and D-Substituted Analogues Assignment of Modes from AB Initio 3-21G Force Fields." In Spectroscopy of Biological Molecules. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_131.

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Tuckerman, Mark E., Peter Minary, Katianna Pihakari, and Glenn J. Martyna. "A New Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations for Surfaces, Wires, and Clusters." In Lecture Notes in Computational Science and Engineering. Springer Berlin Heidelberg, 2002. http://dx.doi.org/10.1007/978-3-642-56080-4_16.

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Conference papers on the topic "Ab initio force field"

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Mondal, Alokesh, Anup Dey, Biswajit Maiti, and Manash Chanda. "An ab Initio Study of Sub-5nm Monolayer Double-Gate Arsenene/Antemonene Junctionless Field Effect Transistors." In 2024 IEEE International Conference of Electron Devices Society Kolkata Chapter (EDKCON). IEEE, 2024. https://doi.org/10.1109/edkcon62339.2024.10870851.

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Sundius, T., K. Palmö, L. O. Pietilä, and S. Krimm. "Molecular mechanics force fields from ab initio calculations." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47742.

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Engelsen, Soren B., Daniel E. Madsen, Anders L. Esbensen, Lars Olsen, and Lars Hemmingsen. "VALIDATION OF CARBOHYDRATE FORCE FIELDS. DENSITY FUNCTIONAL AND AB INITIO METHODS." In XXIst International Carbohydrate Symposium 2002. TheScientificWorld Ltd, 2002. http://dx.doi.org/10.1100/tsw.2002.388.

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Fernbach, Simon, Elke Kraker, and Natalia Bedoya-Martínez. "Ab initio derived force field potential for the accurate simulation of thermal transport in AlN." In 2023 24th International Conference on Thermal, Mechanical and Multi-Physics Simulation and Experiments in Microelectronics and Microsystems (EuroSimE). IEEE, 2023. http://dx.doi.org/10.1109/eurosime56861.2023.10100760.

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Cosentino, Ugo, Giorgio Moro, Demetrio Pitea, Mercedes Procopio, and Pier Carlo Fantucci. "Development of a computer program for the determination of force field parameters derived from ab initio pes." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47857.

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Shi, Zhiyu, Aditya Lele, Ahren Jasper, Stephen Klippenstein, and Yiguang Ju. "Quasi-classical Trajectory Calculation of Rate Constants Using Ab-initio Trained Machine Learning Force Field (aML-MD)." In AIAA SCITECH 2024 Forum. American Institute of Aeronautics and Astronautics, 2024. http://dx.doi.org/10.2514/6.2024-0797.

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Awfi, Khalid Al, Vassilis E. Lembessis, and Omar M. Aldosssary. "On optical tweezers forces exerted by tightly focused optical vortices." In Optical Manipulation and Its Applications. Optica Publishing Group, 2023. http://dx.doi.org/10.1364/oma.2023.atu3d.2.

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An ab initio calculation of the optical tweezers force components in the Rayleigh regime is presented in the case of a tightly focused optical vortex, taking into account the previously ignored axial electric field component.
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Godahewa, Sahan, Thanuja Jayawardena, Ward Thompson, and Jeffery Greathouse. "Development of ab initio-derived force fields for accurate modeling of silica-CO2 interactions." In American Chemical Society Spring 2024 Meeting - New Orleans, Louisiana, United States of America - March - 2024. US DOE, 2024. https://doi.org/10.2172/2540278.

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Banerjee, Sauvik, Mutasem Shehadeh, Gang Lu, Nicholas Kioussis, and Nasr Ghoniem. "A Multiscale Approach for the Determination of Nonsingular Elastic Fields of Dislocations in Bulk and Nano-Layered Materials." In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-42058.

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The traditional description of elastic field and energies of dislocations is based on continuum theory of linear elasticity that suffers from the long-standing problem of singularities at the dislocation core. Singular solutions are often circumvented by introducing an artificial core-cutoff radius. This limits the applicability of the theory to describe situations where it is important to know the strained state and nanoscopic details within a few atomic spacings surrounding the dislocation center, known as the dislocation core. In this paper, a computationally tractable multiscale approach i
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Spanner, Michael. "Toward ab initio modeling of strong field molecular ionization." In Laser Science. OSA, 2011. http://dx.doi.org/10.1364/ls.2011.ltul3.

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Reports on the topic "Ab initio force field"

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Navratil, P., A. Hayes, J. Vary, and W. Ormand. Ab initio shell model with a chiral-symmetry-based three-nucleon force for the p-shell nuclei. Office of Scientific and Technical Information (OSTI), 2003. http://dx.doi.org/10.2172/15009733.

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