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Journal articles on the topic 'Potential energy surfaces – Congresses'

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Published: 29 July 2024

Last updated: 30 July 2024

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1

Moore, C. E., Allan Banks, and H. H. Jaffe. "Potential energy surfaces." Journal of Chemical Education 64, no. 5 (May 1987): 395. http://dx.doi.org/10.1021/ed064p395.

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2

Tonge, Kenneth H. "Potential energy surfaces." Journal of Chemical Education 65, no. 1 (January 1988): 65. http://dx.doi.org/10.1021/ed065p65.

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3

Gale, J. "Potential Energy Surfaces." EPJ Web of Conferences 14 (2011): 02002. http://dx.doi.org/10.1051/epjconf/20111402002.

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4

Wu, Yudong, Jeffrey D. Schmitt, and Roberto Car. "Mapping potential energy surfaces." Journal of Chemical Physics 121, no. 3 (July 15, 2004): 1193–200. http://dx.doi.org/10.1063/1.1765651.

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5

Jo/rgensen, Solvejg, Mark A. Ratner, and Kurt V. Mikkelsen. "Potential energy surfaces of image potential states." Journal of Chemical Physics 114, no. 8 (February 22, 2001): 3790–99. http://dx.doi.org/10.1063/1.1342860.

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6

Topaler, Maria S., Donald G. Truhlar, Xiao Yan Chang, Piotr Piecuch, and John C. Polanyi. "Potential energy surfaces of NaFH." Journal of Chemical Physics 108, no. 13 (April 1998): 5349–77. http://dx.doi.org/10.1063/1.475344.

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7

Qu, Chen, Qi Yu, and Joel M. Bowman. "Permutationally Invariant Potential Energy Surfaces." Annual Review of Physical Chemistry 69, no. 1 (April 20, 2018): 151–75. http://dx.doi.org/10.1146/annurev-physchem-050317-021139.

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8

Fernández, Ariel. "Homology of Potential Energy Surfaces." Zeitschrift für Naturforschung A 41, no. 9 (September 1, 1986): 1118–22. http://dx.doi.org/10.1515/zna-1986-0905.

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Abstract:

It is shown that all the adjacency relations for the basins of attraction of stable chemical species and transition states can be derived from the topology of the pattern of intrinsic-reaction-coordinate- and-separatix trajectories in the nuclear configuration space.The results are applied to thermal [1,3] sigmatropic rearrangements and they show that even the symmetry-forbidden path proceeds concertedly. The corresponding homological formulas giving the adjacency relations are derived.

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9

Fernandez, G. M., J. A. Sordo, and T. L. Sordo. "Analysis of potential energy surfaces." Journal of Chemical Education 65, no. 8 (August 1988): 665. http://dx.doi.org/10.1021/ed065p665.

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10

Tan, Hang, Muzhen Liao, and K. Balasubramanian. "Potential energy surfaces of RuCO." Chemical Physics Letters 284, no. 1-2 (February 1998): 1–5. http://dx.doi.org/10.1016/s0009-2614(97)01370-5.

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11

Tan, Hang, Muzhen Liao, and K. Balasubramanian. "Potential energy surfaces of OsCO." Chemical Physics Letters 290, no. 4-6 (July 1998): 458–64. http://dx.doi.org/10.1016/s0009-2614(98)00536-3.

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12

Tan, Hang, Muzhen Liao, Dingguo Dai, and K. Balasubramanian. "Potential energy surfaces of NbCO." Chemical Physics Letters 297, no. 3-4 (November 1998): 173–80. http://dx.doi.org/10.1016/s0009-2614(98)01145-2.

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13

Nichols, Jeff, Hugh Taylor, Peter Schmidt, and Jack Simons. "Walking on potential energy surfaces." Journal of Chemical Physics 92, no. 1 (January 1990): 340–46. http://dx.doi.org/10.1063/1.458435.

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14

Xu, F. R., P. M. Walker, J. A. Sheikh, and R. Wyss. "Multi-quasiparticle potential-energy surfaces." Physics Letters B 435, no. 3-4 (September 1998): 257–63. http://dx.doi.org/10.1016/s0370-2693(98)00857-0.

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15

Dai, Dingguo, and K. Balasubramanian. "Potential energy surfaces for OsH2." Theoretica Chimica Acta 83, no. 1-2 (1992): 141–54. http://dx.doi.org/10.1007/bf01113247.

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16

Atchity, Gregory J., Sotirios S. Xantheas, and Klaus Ruedenberg. "Potential energy surfaces near intersections." Journal of Chemical Physics 95, no. 3 (August 1991): 1862–76. http://dx.doi.org/10.1063/1.461036.

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17

Western, C. M. "Spectroscopy and potential energy surfaces." Chemical Society Reviews 24, no. 4 (1995): 299. http://dx.doi.org/10.1039/cs9952400299.

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18

Bernier, Anne, and Philippe Millié. "Potential energy surfaces of HgH2." Chemical Physics Letters 134, no. 3 (February 1987): 245–50. http://dx.doi.org/10.1016/0009-2614(87)87129-4.

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19

M. Neumark, Daniel. "Spectroscopy of reactive potential energy surfaces." PhysChemComm 5, no. 11 (2002): 76. http://dx.doi.org/10.1039/b202218d.

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20

Schwenke, David W., Susan C. Tucker, Rozeanne Steckler, Franklin B. Brown, Gillian C. Lynch, Donald G. Truhlar, and Bruce C. Garrett. "Global potential‐energy surfaces for H2Cl." Journal of Chemical Physics 90, no. 6 (March 15, 1989): 3110–20. http://dx.doi.org/10.1063/1.455914.

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21

Nerlo-Pomorska, B., K. Pomorski, C. Schmitt, and J. Bartel. "Potential energy surfaces of Polonium isotopes." Physica Scripta 90, no. 11 (October 29, 2015): 114010. http://dx.doi.org/10.1088/0031-8949/90/11/114010.

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22

Bender, M., K. Rutz, P. G. Reinhard, J. A. Maruhn, and W. Greiner. "Potential energy surfaces of superheavy nuclei." Physical Review C 58, no. 4 (October 1, 1998): 2126–32. http://dx.doi.org/10.1103/physrevc.58.2126.

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23

Rohrbacher, Andreas, Jason Williams, and Kenneth C. Janda. "Rare gas–dihalogen potential energy surfaces." Physical Chemistry Chemical Physics 1, no. 23 (1999): 5263–76. http://dx.doi.org/10.1039/a906664k.

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24

Evenhuis, Christian R., and Michael A. Collins. "Interpolation of diabatic potential energy surfaces." Journal of Chemical Physics 121, no. 6 (2004): 2515. http://dx.doi.org/10.1063/1.1770756.

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25

Frey, Regina F., and Ernest R. Davidson. "Potential energy surfaces of CH+4." Journal of Chemical Physics 88, no. 3 (February 1988): 1775–85. http://dx.doi.org/10.1063/1.454101.

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26

Xantheas, Sotiris S., Gregory J. Atchity, Stephen T. Elbert, and Klaus Ruedenberg. "Potential energy surfaces of ozone. I." Journal of Chemical Physics 94, no. 12 (June 15, 1991): 8054–69. http://dx.doi.org/10.1063/1.460140.

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27

Hirschmann, T., B. Montag, and J. Meyer. "Potential energy surfaces of sodium clusters." Zeitschrift f�r Physik D Atoms, Molecules and Clusters 37, no. 1 (April 15, 1996): 63–74. http://dx.doi.org/10.1007/s004600050010.

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28

Hirsch, Michael, and Wolfgang Quapp. "Newton leaves on potential energy surfaces." Theoretical Chemistry Accounts 113, no. 1 (November 16, 2004): 58–62. http://dx.doi.org/10.1007/s00214-004-0608-x.

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29

Cassam-Chenaï, Patrick. "On non-adiabatic potential energy surfaces." Chemical Physics Letters 420, no. 4-6 (March 2006): 354–57. http://dx.doi.org/10.1016/j.cplett.2006.01.004.

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30

Wales, David J. "Potential energy surfaces and coordinate dependence." Journal of Chemical Physics 113, no. 9 (September 2000): 3926–27. http://dx.doi.org/10.1063/1.1288003.

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31

Das, Kalyan K., and K. Balasubramanian. "Potential energy surfaces for dihydridorhodium(1+)." Journal of Physical Chemistry 95, no. 18 (September 1991): 6880–83. http://dx.doi.org/10.1021/j100171a027.

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32

Jäckle, A., and H. ‐D Meyer. "Product representation of potential energy surfaces." Journal of Chemical Physics 104, no. 20 (May 22, 1996): 7974–84. http://dx.doi.org/10.1063/1.471513.

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33

Majumder, Moumita, Steve Alexandre Ndengue, and Richard Dawes. "Automated construction of potential energy surfaces." Molecular Physics 114, no. 1 (October 26, 2015): 1–18. http://dx.doi.org/10.1080/00268976.2015.1096974.

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34

Ischtwan, Josef, and Michael A. Collins. "Molecular potential energy surfaces by interpolation." Journal of Chemical Physics 100, no. 11 (June 1994): 8080–88. http://dx.doi.org/10.1063/1.466801.

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35

Ruedenberg, Klaus, and Jun‐Qiang Sun. "Gradient fields of potential energy surfaces." Journal of Chemical Physics 100, no. 8 (April 15, 1994): 5836–48. http://dx.doi.org/10.1063/1.467147.

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36

Honda, Kazuhiko, and Koji Kato. "Potential energy surfaces for liquid water." Chemical Physics Letters 229, no. 1-2 (October 1994): 65–70. http://dx.doi.org/10.1016/0009-2614(94)01010-2.

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37

Soares, Cinthia S., and Clarissa O. da Silva. "Solvated potential energy surfaces for MePC." Structural Chemistry 22, no. 4 (March 12, 2011): 885–91. http://dx.doi.org/10.1007/s11224-011-9775-2.

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38

Xantheas, Sotiris S., and Klaus Ruedenberg. "Potential energy surfaces of carbon dioxide." International Journal of Quantum Chemistry 49, no. 4 (February 5, 1994): 409–27. http://dx.doi.org/10.1002/qua.560490408.

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39

Castaños, O., P. O. Hess, J. P. Draayer, and P. Rochford. "Microscopic interpretation of potential energy surfaces." Physics Letters B 277, no. 1-2 (February 1992): 27–32. http://dx.doi.org/10.1016/0370-2693(92)90951-y.

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40

Tran, Vinh, Alain Buleon, Anne Imberty, and Serge Perez. "Relaxed potential energy surfaces of maltose." Biopolymers 28, no. 2 (February 1989): 679–90. http://dx.doi.org/10.1002/bip.360280211.

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41

Bernardi, Fernando, Andrea Bottoni, Massimo Olivucci, Joseph J. W. McDouall, Michael A. Robb, and Glauco Tonachini. "Potential energy surfaces of cycloaddition reactions." Journal of Molecular Structure: THEOCHEM 165, no. 3-4 (May 1988): 341–51. http://dx.doi.org/10.1016/0166-1280(88)87031-3.

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42

Garrison, Barbara J., and Deepak Srivastava. "Potential Energy Surfaces for Chemical Reactions at Solid Surfaces." Annual Review of Physical Chemistry 46, no. 1 (October 1995): 373–96. http://dx.doi.org/10.1146/annurev.pc.46.100195.002105.

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43

Varga, Zoltan, Yang Liu, Jun Li, Yuliya Paukku, Hua Guo, and Donald G. Truhlar. "Potential energy surfaces for high-energy N + O2 collisions." Journal of Chemical Physics 154, no. 8 (February 28, 2021): 084304. http://dx.doi.org/10.1063/5.0039771.

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44

Kratochvíl, Martin, Ola Engkvist, Jaroslav Vacek, Pavel Jungwirth, and Pavel Hobza. "Methylated uracil dimers: potential energy and free energy surfaces." Physical Chemistry Chemical Physics 2, no. 10 (2000): 2419–24. http://dx.doi.org/10.1039/b001022g.

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45

Klaiman, Shachar, and Nimrod Moiseyev. "Narrow resonances in complex potential energy surfaces." Journal of Physics B: Atomic, Molecular and Optical Physics 42, no. 4 (February 3, 2009): 044004. http://dx.doi.org/10.1088/0953-4075/42/4/044004.

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46

Wille, L. T. "Searching potential energy surfaces by simulated annealing." Nature 324, no. 6092 (November 6, 1986): 46–48. http://dx.doi.org/10.1038/324046a0.

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47

Wille, L. T. "Searching potential energy surfaces by simulated annealing." Nature 325, no. 6102 (January 1987): 374. http://dx.doi.org/10.1038/325374c0.

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48

Bitto, Herbert, Dean R. Guyer, William F. Polik, and C. Bradley Moore. "Dissociation on ground-state potential-energy surfaces." Faraday Discussions of the Chemical Society 82 (1986): 149. http://dx.doi.org/10.1039/dc9868200149.

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49

Galvão, B. R. L., V. C. Mota, and A. J. C. Varandas. "Modeling Cusps in Adiabatic Potential Energy Surfaces." Journal of Physical Chemistry A 119, no. 8 (February 11, 2015): 1415–21. http://dx.doi.org/10.1021/jp512671q.

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50

Smith, Paul M., and Mario F. Borunda. "Torsional Potential Energy Surfaces of Dinitrobenzene Isomers." Advances in Condensed Matter Physics 2017 (2017): 1–7. http://dx.doi.org/10.1155/2017/3296845.

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Abstract:

The torsional potential energy surfaces of 1,2-dinitrobenzene, 1,3-dinitrobenzene, and 1,4-dinitrobenzene were calculated using the B3LYP functional with 6-31G(d) basis sets. Three-dimensional energy surfaces were created, allowing each of the two C-N bonds to rotate through 64 positions. Dinitrobenzene was chosen for the study because each of the three different isomers has widely varying steric hindrances and bond hybridization, which affect the energy of each conformation of the isomers as the nitro functional groups rotate. The accuracy of the method is determined by comparison with previous theoretical and experimental results. The surfaces provide valuable insight into the mechanics of conjugated molecules. The computation of potential energy surfaces has powerful application in modeling molecular structures, making the determination of the lowest energy conformations of complex molecules far more computationally accessible.

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