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Journal articles on the topic 'Statistical mechanics in chemistry'

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Published: 10 December 2022
Last updated: 28 January 2023

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1

Schmidt, E. "Statistical Mechanics (an Introduction)." Zeitschrift für Physikalische Chemie 189, Part_2 (January 1995): 273. http://dx.doi.org/10.1524/zpch.1995.189.part_2.273.

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2

Croll, Stuart G. "Statistical Mechanics of Solids." Progress in Organic Coatings 51, no. 2 (November 2004): 161. http://dx.doi.org/10.1016/j.porgcoat.2003.12.001.

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3

Raj, Nixon, Timothy H. Click, Haw Yang, and Jhih-Wei Chu. "Structure-mechanics statistical learning uncovers mechanical relay in proteins." Chemical Science 13, no. 13 (2022): 3688–96. http://dx.doi.org/10.1039/d1sc06184d.

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Protein residues exhibit specific routes of mechanical relay as the adaptive responses to substrate binding or dissociation. On such physically contiguous connections, residues experience prominent changes in their coupling strengths.
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4

Eisenberg, Bob. "Setting Boundaries for Statistical Mechanics." Molecules 27, no. 22 (November 18, 2022): 8017. http://dx.doi.org/10.3390/molecules27228017.

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Statistical mechanics has grown without bounds in space. Statistical mechanics of noninteracting point particles in an unbounded perfect gas is widely used to describe liquids like concentrated salt solutions of life and electrochemical technology, including batteries. Liquids are filled with interacting molecules. A perfect gas is a poor model of a liquid. Statistical mechanics without spatial bounds is impossible as well as imperfect, if molecules interact as charged particles, as nearly all atoms do. The behavior of charged particles is not defined until boundary structures and values are defined because charges are governed by Maxwell’s partial differential equations. Partial differential equations require boundary structures and conditions. Boundary conditions cannot be defined uniquely ‘at infinity’ because the limiting process that defines ‘infinity’ includes such a wide variety of structures and behaviors, from elongated ellipses to circles, from light waves that never decay, to dipolar fields that decay steeply, to Coulomb fields that hardly decay at all. Boundaries and boundary conditions needed to describe matter are not prominent in classical statistical mechanics. Statistical mechanics of bounded systems is described in the EnVarA system of variational mechanics developed by Chun Liu, more than anyone else. EnVarA treatment does not yet include Maxwell equations.
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5

Francl, Michelle M. "An Introduction to Statistical Mechanics." Journal of Chemical Education 82, no. 1 (January 2005): 175. http://dx.doi.org/10.1021/ed082p175.

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6

Vojta, G. "Statistical Mechanics of Nonequilibrium Processes." Zeitschrift für Physikalische Chemie 206, Part_1_2 (January 1998): 273–74. http://dx.doi.org/10.1524/zpch.1998.206.part_1_2.273.

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7

Friedrich, Bretislav, and Dudley Herschbach. "Statistical mechanics of pendular molecules." International Reviews in Physical Chemistry 15, no. 1 (March 1996): 325–44. http://dx.doi.org/10.1080/01442359609353187.

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8

Einav, Tal, Linas Mazutis, and Rob Phillips. "Statistical Mechanics of Allosteric Enzymes." Journal of Physical Chemistry B 120, no. 26 (April 29, 2016): 6021–37. http://dx.doi.org/10.1021/acs.jpcb.6b01911.

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9

Bleam, William F. "Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry." Reviews of Geophysics 31, no. 1 (February 1993): 51–73. http://dx.doi.org/10.1029/92rg01823.

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10

Krenos, John. "Physical Chemistry: Thermodynamics (Horia Metiu); Physical Chemistry: Statistical Mechanics (Horia Metiu); Physical Chemistry: Kinetics (Horia Metiu); Physical Chemistry: Quantum Mechanics (Horia Metiu)." Journal of Chemical Education 85, no. 2 (February 2008): 206. http://dx.doi.org/10.1021/ed085p206.

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11

Clementi, E., G. Corongiu, J. H. Detrich, H. Kahnmohammadbaigi, S. Chin, L. Domingo, A. Laaksonen, and N. L. Nguyen. "Parallelism in computational chemistry: Applications in quantum and statistical mechanics." Physica B+C 131, no. 1-3 (August 1985): 74–102. http://dx.doi.org/10.1016/0378-4363(85)90142-1.

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12

Vernerey, Franck J., Roberto Brighenti, Rong Long, and Tong Shen. "Statistical Damage Mechanics of Polymer Networks." Macromolecules 51, no. 17 (August 20, 2018): 6609–22. http://dx.doi.org/10.1021/acs.macromol.8b01052.

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13

Mauro, John C., and Morten M. Smedskjaer. "Statistical mechanics of glass." Journal of Non-Crystalline Solids 396-397 (August 2014): 41–53. http://dx.doi.org/10.1016/j.jnoncrysol.2014.04.009.

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14

Van der Ven, A., J. C. Thomas, B. Puchala, and A. R. Natarajan. "First-Principles Statistical Mechanics of Multicomponent Crystals." Annual Review of Materials Research 48, no. 1 (July 2018): 27–55. http://dx.doi.org/10.1146/annurev-matsci-070317-124443.

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The importance of configurational, vibrational, and electronic excitations in crystalline solids of technological interest makes a rigorous treatment of thermal excitations an essential ingredient in first-principles models of materials behavior. This contribution reviews statistical mechanics approaches that connect a crystal's electronic structure to its thermodynamic and kinetic properties. We start with a description of a thermodynamic and kinetic framework for multicomponent crystals that integrates chemistry and mechanics, as well as nonconserved order parameters that track the degree of chemical order and group/subgroup structural distortions. The framework allows for spatial heterogeneities and naturally couples thermodynamics with kinetics. We next survey statistical mechanics approaches that rely on effective Hamiltonians to treat configurational, vibrational, and electronic degrees of freedom within multicomponent crystals. These Hamiltonians, when suitably constructed, are capable of extrapolating first-principles electronic structure calculations within (kinetic) Monte Carlo simulations, thereby enabling first-principles predictions of equilibrium and nonequilibrium materials properties at finite temperature.
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15

Ledbetter, Joseph E., and Donald A. McQuarrie. "Statistical mechanics of bolaform electrolytes." Journal of Physical Chemistry 90, no. 1 (January 1986): 132–36. http://dx.doi.org/10.1021/j100273a030.

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16

Gunn, John. "Statistical Mechanics for Chemists (Goodisman, Jerry)." Journal of Chemical Education 75, no. 10 (October 1998): 1217. http://dx.doi.org/10.1021/ed075p1217.

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17

Lucas, Adam, and Ken A. Dill. "Statistical mechanics of pseudoknot polymers." Journal of Chemical Physics 119, no. 4 (July 22, 2003): 2414–21. http://dx.doi.org/10.1063/1.1587129.

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18

Whittington, S. G. "Statistical mechanics of three-dimensional vesicles." Journal of Mathematical Chemistry 14, no. 1 (1993): 103–10. http://dx.doi.org/10.1007/bf01164459.

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19

HENDERSON, J. R. "Statistical mechanics of Cassie's law." Molecular Physics 98, no. 10 (May 20, 2000): 677–81. http://dx.doi.org/10.1080/00268970009483335.

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20

Naghizadeh, J., and Ken A. Dill. "Statistical mechanics of chain molecules at interfaces." Macromolecules 24, no. 8 (April 1991): 1768–78. http://dx.doi.org/10.1021/ma00008a013.

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21

Yang, Chen-Ning. "Joseph Mayer and statistical mechanics." International Journal of Quantum Chemistry 22, S16 (June 19, 2009): 21–24. http://dx.doi.org/10.1002/qua.560220805.

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22

Keirstead, W. P., and Kent R. Wilson. "A breakdown of equilibrium statistical mechanics?" Journal of Physical Chemistry 94, no. 2 (January 1990): 918–23. http://dx.doi.org/10.1021/j100365a076.

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23

Boudh-Hir, M. E., and G. A. Mansoori. "Statistical mechanics basis of Macleod's formula." Journal of Physical Chemistry 94, no. 21 (October 1990): 8362–64. http://dx.doi.org/10.1021/j100384a068.

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24

Attard, Phil. "Theory for non-equilibrium statistical mechanics." Physical Chemistry Chemical Physics 8, no. 31 (2006): 3585. http://dx.doi.org/10.1039/b604284h.

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25

Clementi, E., S. Chin, and D. Logan. "Supercomputers for Quantum Chemistry, Statistical Mechanics and Fluid Dynamics of Biological Systems." Israel Journal of Chemistry 27, no. 2 (1986): 127–43. http://dx.doi.org/10.1002/ijch.198600022.

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26

Fisher, Michael E. "The statistical mechanics of two-dimensional vesicles." Journal of Mathematical Chemistry 4, no. 1 (December 1990): 395–99. http://dx.doi.org/10.1007/bf01170022.

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27

Wynveen, A., D. J. Lee, and A. A. Kornyshev. "Statistical mechanics of columnar DNA assemblies." European Physical Journal E 16, no. 3 (February 7, 2005): 303–18. http://dx.doi.org/10.1140/epje/i2004-10087-y.

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28

Wheeler, Ralph A., and Haitao Dong. "Optimal Spectrum Estimation in Statistical Mechanics." ChemPhysChem 4, no. 11 (November 6, 2003): 1227–30. http://dx.doi.org/10.1002/cphc.200300750.

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29

Blumenfeld, R., and S. F. Edwards. "Granular statistical mechanics – a personal perspective." European Physical Journal Special Topics 223, no. 11 (October 2014): 2189–204. http://dx.doi.org/10.1140/epjst/e2014-02258-y.

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30

Calvo, Gabriel F., and Ramon F. Alvarez-Estrada. "Quantum statistical mechanics of closed-ring molecular chains." Macromolecular Theory and Simulations 9, no. 8 (November 1, 2000): 585–99. http://dx.doi.org/10.1002/1521-3919(20001101)9:8<585::aid-mats585>3.0.co;2-n.

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31

Gordillo, M. C., and C. P. Herrero. "Statistical mechanics of atom ordering in ultramarines." Journal of Physical Chemistry 97, no. 31 (August 1993): 8310–15. http://dx.doi.org/10.1021/j100133a030.

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32

Rocha, Milton Silva da, Koshun Iha, Antônio Cândido Faleiros, Evaldo José Corat, and Maria Encarnación Vázquez Suárez-Iha. "Freundlich's Isotherm Extended by Statistical Mechanics." Journal of Colloid and Interface Science 185, no. 2 (January 1997): 493–96. http://dx.doi.org/10.1006/jcis.1996.4588.

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33

Goldenfeld, Nigel, Tommaso Biancalani, and Farshid Jafarpour. "Universal biology and the statistical mechanics of early life." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, no. 2109 (November 13, 2017): 20160341. http://dx.doi.org/10.1098/rsta.2016.0341.

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All known life on the Earth exhibits at least two non-trivial common features: the canonical genetic code and biological homochirality, both of which emerged prior to the Last Universal Common Ancestor state. This article describes recent efforts to provide a narrative of this epoch using tools from statistical mechanics. During the emergence of self-replicating life far from equilibrium in a period of chemical evolution, minimal models of autocatalysis show that homochirality would have necessarily co-evolved along with the efficiency of early-life self-replicators. Dynamical system models of the evolution of the genetic code must explain its universality and its highly refined error-minimization properties. These have both been accounted for in a scenario where life arose from a collective, networked phase where there was no notion of species and perhaps even individuality itself. We show how this phase ultimately terminated during an event sometimes known as the Darwinian transition, leading to the present epoch of tree-like vertical descent of organismal lineages. These examples illustrate concrete examples of universal biology: the quest for a fundamental understanding of the basic properties of living systems, independent of precise instantiation in chemistry or other media. This article is part of the themed issue ‘Reconceptualizing the origins of life’.
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34

Binder, Kurt, and Alexei Khokhlov. "Statistical Mechanics of Polymers: New Developments - International Workshop." Macromolecular Chemistry and Physics 208, no. 14 (July 19, 2007): 1598–99. http://dx.doi.org/10.1002/macp.200700290.

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35

Johnson, Karen E. "Bringing statistical mechanics into chemistry: The early scientific work of Karl F. Herzfeld." Journal of Statistical Physics 59, no. 5-6 (June 1990): 1547–72. http://dx.doi.org/10.1007/bf01334763.

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36

Lim, Hyuntae, and YounJoon Jung. "Reaction-path statistical mechanics of enzymatic kinetics." Journal of Chemical Physics 156, no. 13 (April 7, 2022): 134108. http://dx.doi.org/10.1063/5.0075831.

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We introduce a reaction-path statistical mechanics formalism based on the principle of large deviations to quantify the kinetics of single-molecule enzymatic reaction processes under the Michaelis–Menten mechanism, which exemplifies an out-of-equilibrium process in the living system. Our theoretical approach begins with the principle of equal a priori probabilities and defines the reaction path entropy to construct a new nonequilibrium ensemble as a collection of possible chemical reaction paths. As a result, we evaluate a variety of path-based partition functions and free energies by using the formalism of statistical mechanics. They allow us to calculate the timescales of a given enzymatic reaction, even in the absence of an explicit boundary condition that is necessary for the equilibrium ensemble. We also consider the large deviation theory under a closed-boundary condition of the fixed observation time to quantify the enzyme–substrate unbinding rates. The result demonstrates the presence of a phase-separation-like, bimodal behavior in unbinding events at a finite timescale, and the behavior vanishes as its rate function converges to a single phase in the long-time limit.
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37

Español, P., R. Delgado-Buscalioni, R. Everaers, R. Potestio, D. Donadio, and K. Kremer. "Statistical mechanics of Hamiltonian adaptive resolution simulations." Journal of Chemical Physics 142, no. 6 (February 14, 2015): 064115. http://dx.doi.org/10.1063/1.4907006.

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38

Monleón Pradas, Manuel, Manuel Salmerón Sánchez, Gloria Gallego Ferrer, and José Luis Gómez Ribelles. "Thermodynamics and statistical mechanics of multilayer adsorption." Journal of Chemical Physics 121, no. 17 (2004): 8524. http://dx.doi.org/10.1063/1.1802271.

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39

Dahler, John S., and Lihong Qin. "Nonequilibrium statistical mechanics of chemically reactive fluids." Journal of Chemical Physics 118, no. 18 (May 8, 2003): 8396–404. http://dx.doi.org/10.1063/1.1565331.

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40

Liu, Ya, Toni Pérez, Wei Li, J. D. Gunton, and Amanda Green. "Statistical mechanics of helical wormlike chain model." Journal of Chemical Physics 134, no. 6 (February 14, 2011): 065107. http://dx.doi.org/10.1063/1.3548885.

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41

Zhang, Zhidong. "Topological Quantum Statistical Mechanics and Topological Quantum Field Theories." Symmetry 14, no. 2 (February 4, 2022): 323. http://dx.doi.org/10.3390/sym14020323.

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The Ising model describes a many-body interacting spin (or particle) system, which can be utilized to imitate the fundamental forces of nature. Although it is the simplest many-body interacting system of spins (or particles) with Z2 symmetry, the phenomena revealed in Ising systems may afford us lessons for other types of interactions in nature. In this work, we first focus on the mathematical structure of the three-dimensional (3D) Ising model. In the Clifford algebraic representation, many internal factors exist in the transfer matrices of the 3D Ising model, which are ascribed to the topology of the 3D space and the many-body interactions of spins. They result in the nonlocality, the nontrivial topological structure, as well as the long-range entanglement between spins in the 3D Ising model. We review briefly the exact solution of the ferromagnetic 3D Ising model at the zero magnetic field, which was derived in our previous work. Then, the framework of topological quantum statistical mechanics is established, with respect to the mathematical aspects (topology, algebra, and geometry) and physical features (the contribution of topology to physics, Jordan–von Neumann–Wigner framework, time average, ensemble average, and quantum mechanical average). This is accomplished by generalizations of our findings and observations in the 3D Ising models. Finally, the results are generalized to topological quantum field theories, in consideration of relationships between quantum statistical mechanics and quantum field theories. It is found that these theories must be set up within the Jordan–von Neumann–Wigner framework, and the ergodic hypothesis is violated at the finite temperature. It is necessary to account the time average of the ensemble average and the quantum mechanical average in the topological quantum statistical mechanics and to introduce the parameter space of complex time (and complex temperature) in the topological quantum field theories. We find that a topological phase transition occurs near the infinite temperature (or the zero temperature) in models in the topological quantum statistical mechanics and the topological quantum field theories, which visualizes a symmetrical breaking of time inverse symmetry.
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42

Brodowsky, H., and G. von Maltzahn. "Statistical Mechanics of Dilute Palladium-Boron-Hydrogen Solutions*." Zeitschrift für Physikalische Chemie 146, no. 2 (January 1985): 213. http://dx.doi.org/10.1524/zpch.1985.146.2.213.

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43

Linder, Bruno, and Robert A. Kromhout. "A formulation of statistical mechanics of ordered systems." Journal of Mathematical Chemistry 14, no. 1 (1993): 57–70. http://dx.doi.org/10.1007/bf01164455.

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44

Stannarius, R. "Statistical Mechanics of Phases, Interphases and Thin Films." Zeitschrift für Physikalische Chemie 198, Part_1_2 (January 1997): 268–69. http://dx.doi.org/10.1524/zpch.1997.198.part_1_2.268.

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45

Earley, Joseph E. "SOME PHILOSOPHICAL INFLUENCES ON ILYA PRIGOGINE’S STATISTICAL MECHANICS." Foundations of Chemistry 8, no. 3 (April 14, 2006): 271–83. http://dx.doi.org/10.1007/s10698-006-9007-9.

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46

Ronis, David. "Statistical mechanics of ionomeric colloids. 2. Ionomer conformational equilibria." Macromolecules 26, no. 8 (April 1993): 2016–24. http://dx.doi.org/10.1021/ma00060a034.

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47

Silverman, B. D. "Statistical mechanics of “dual-mode” sorption in polyimides." Journal of Applied Polymer Science 47, no. 6 (February 10, 1993): 1013–18. http://dx.doi.org/10.1002/app.1993.070470607.

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48

Faccin, Mauro, and Pierpaolo Bruscolini. "MS/MS Spectra Interpretation as a Statistical–Mechanics Problem." Analytical Chemistry 85, no. 10 (April 29, 2013): 4884–92. http://dx.doi.org/10.1021/ac4005666.

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49

Barker, John A. "Douglas Henderson: a life in statistical mechanics." Molecular Physics 86, no. 4 (November 1995): 549–50. http://dx.doi.org/10.1080/00268979500102191.

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50

Liao, M. W., and J. K. Percus. "Particle-hole technique in classical statistical mechanics." Molecular Physics 56, no. 6 (December 20, 1985): 1307–11. http://dx.doi.org/10.1080/00268978500103071.

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