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Journal articles on the topic 'Nudged elastic band method'

Author: Grafiati

Published: 4 June 2021

Last updated: 22 June 2024

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1

Kolsbjerg, Esben L., Michael N. Groves, and Bjørk Hammer. "An automated nudged elastic band method." Journal of Chemical Physics 145, no. 9 (September 2, 2016): 094107. http://dx.doi.org/10.1063/1.4961868.

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2

Sheppard, Daniel, Penghao Xiao, William Chemelewski, Duane D. Johnson, and Graeme Henkelman. "A generalized solid-state nudged elastic band method." Journal of Chemical Physics 136, no. 7 (February 21, 2012): 074103. http://dx.doi.org/10.1063/1.3684549.

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3

Trygubenko, Semen A., and David J. Wales. "A doubly nudged elastic band method for finding transition states." Journal of Chemical Physics 120, no. 5 (February 2004): 2082–94. http://dx.doi.org/10.1063/1.1636455.

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4

Ghoreishi, Delaram, David S. Cerutti, Zachary Fallon, Carlos Simmerling, and Adrian E. Roitberg. "Fast Implementation of the Nudged Elastic Band Method in AMBER." Journal of Chemical Theory and Computation 15, no. 8 (July 17, 2019): 4699–707. http://dx.doi.org/10.1021/acs.jctc.9b00329.

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5

Zhang, Yun, and Liu. "Xenon Diffusion Mechanism and Xenon Bubble Nucleation and Growth Behaviors in Molybdenum via Molecular Dynamics Simulations." Materials 12, no. 15 (July 24, 2019): 2354. http://dx.doi.org/10.3390/ma12152354.

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The behaviors of xenon in molybdenum were studied using molecular statics andmolecular dynamics simulations. The diffusion mechanism of xenon atoms was studied combiningmolecular dynamics, nudged elastic band, and temperature-accelerated dynamics methods. Thevacancy-assisted diffusion mechanism was analyzed and the corresponding energy barriers werecalculated. The clustering process of scattered xenon atoms was studied at an elevated temperature.Xenon bubbles were observed to form when the concentration of xenon atoms exceeded a thresholdconcentration value. Meanwhile, the interaction of xenon bubble and vacancies was investigated viathe nudged elastic band method. The results showed that there exists a region around the xenonbubble where the migration energy of vacancy is significantly influenced. This work provides usefulinsights towards a better understanding of the behaviors of xenon in molybdenum.

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6

Sobie, Cameron, Laurent Capolungo, David L. McDowell, and Enrique Martinez. "Scale transition using dislocation dynamics and the nudged elastic band method." Journal of the Mechanics and Physics of Solids 105 (August 2017): 161–78. http://dx.doi.org/10.1016/j.jmps.2017.05.004.

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7

Chu, Jhih-Wei, Bernhardt L. Trout, and Bernard R. Brooks. "A super-linear minimization scheme for the nudged elastic band method." Journal of Chemical Physics 119, no. 24 (December 22, 2003): 12708–17. http://dx.doi.org/10.1063/1.1627754.

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8

Cha, Kewen, Shuang Wang, and Shengxiang Xia. "The nudged elastic band method for effective natural image patches analysis." AIP Advances 10, no. 4 (April 1, 2020): 045104. http://dx.doi.org/10.1063/1.5141451.

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9

Ghasemi, Arman, Penghao Xiao, and Wei Gao. "Nudged elastic band method for solid-solid transition under finite deformation." Journal of Chemical Physics 151, no. 5 (August 7, 2019): 054110. http://dx.doi.org/10.1063/1.5113716.

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10

Wang, Dianhui, Yang Wu, Zhenzhen Wan, Feng Wang, Zhongmin Wang, Chaohao Hu, Xiaotian Wang, and Huaiying Zhou. "Effects of Mo alloying on stability and diffusion of hydrogen in the Nb16H phase: a first-principles investigation." RSC Advances 9, no. 34 (2019): 19495–500. http://dx.doi.org/10.1039/c9ra03401c.

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First-principles calculations and climbing-image nudged elastic band method were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior of Nb.

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11

Xia, Shengxiang. "USE OF A NUDGED ELASTIC BAND METHOD IN ANALYSIS OF OPTICAL FLOW." Journal of Flow Visualization and Image Processing 23, no. 3-4 (2016): 157–69. http://dx.doi.org/10.1615/jflowvisimageproc.2017020655.

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12

Zhao, Liming, K.-jiro Watanabe, Naoki Nakatani, Akira Nakayama, Xin Xu, and Jun-ya Hasegawa. "Extending nudged elastic band method to reaction pathways involving multiple spin states." Journal of Chemical Physics 153, no. 13 (October 7, 2020): 134114. http://dx.doi.org/10.1063/5.0021923.

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13

Mori, Toshifumi, and Todd J. Martínez. "Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method." Journal of Chemical Theory and Computation 9, no. 2 (January 22, 2013): 1155–63. http://dx.doi.org/10.1021/ct300892t.

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14

Fang, Yiyu, Xianggang Kong, You Yu, Xiaotong Zhang, Xiaojun Chen, Tao Gao, Chengjian Xiao, and Tiecheng Lu. "First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T2O from a Li2TiO3 (001) surface." RSC Advances 9, no. 15 (2019): 8490–97. http://dx.doi.org/10.1039/c9ra00830f.

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We investigated the effect of Pd and Ni dopants on the formation and desorption of tritiated water (T₂O) molecules from the Li₂TiO₃ (001) surface using first-principles calculations coupled with the climbing-image nudged elastic band method.

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15

Kolsbjerg, Esben L., Michael N. Groves, and Bjørk Hammer. "Erratum: “An automated nudged elastic band method” [J. Chem. Phys. 145, 094107 (2016)]." Journal of Chemical Physics 148, no. 2 (January 14, 2018): 029903. http://dx.doi.org/10.1063/1.5021153.

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16

Li, X. Y., Q. Yang, J. X. Cao, L. Z. Sun, Q. X. Peng, Y. C. Zhou, and R. X. Zhang. "Domain Wall Motion in Perovskite Ferroelectrics Studied by the Nudged Elastic Band Method." Journal of Physical Chemistry C 122, no. 5 (January 25, 2018): 3091–100. http://dx.doi.org/10.1021/acs.jpcc.7b11330.

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17

Qian, Guang-Rui, Xiao Dong, Xiang-Feng Zhou, Yongjun Tian, Artem R. Oganov, and Hui-Tian Wang. "Variable cell nudged elastic band method for studying solid–solid structural phase transitions." Computer Physics Communications 184, no. 9 (September 2013): 2111–18. http://dx.doi.org/10.1016/j.cpc.2013.04.004.

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18

TEZUKA, AKINORI, HAO WANG, HIROSHI OGAWA, and TAMIO IKESHOJI. "FIRST PRINCIPLES ANALYSIS ON HYDROGEN HOPPING IN LaNi5." International Journal of Nanoscience 08, no. 01n02 (February 2009): 49–52. http://dx.doi.org/10.1142/s0219581x09005621.

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First principles calculation is performed in order to analyze hydrogen hopping between sites in LaNi 5. Potential energy map for hydrogen is calculated on the plane which contains hydrogen sites 6m, 12o, and 4h. Applying nudged elastic band method to 12o–12n′ hopping, its hopping path and activation energy are determined. The effect of Ni atom position relaxation is discussed.

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19

Pizzagalli, L., P. Beauchamp, and H. Jónsson. "Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations." Philosophical Magazine 88, no. 1 (January 2008): 91–100. http://dx.doi.org/10.1080/14786430701767402.

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20

Quapp, Wolfgang, and Josep Maria Bofill. "Reply to the comment by Sheppard and Henkelman on the nudged elastic band method." Journal of Computational Chemistry 32, no. 8 (February 15, 2011): 1772–73. http://dx.doi.org/10.1002/jcc.21746.

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21

Sugimura, Natsuhiko, Yoko Igarashi, Reiko Aoyama, and Toshimichi Shibue. "Nudged elastic band method and density functional theory calculation for finding a local minimum energy pathway of p-benzoquinone and phenol fragmentation in mass spectrometry." European Journal of Mass Spectrometry 23, no. 1 (February 2017): 40–44. http://dx.doi.org/10.1177/1469066716688412.

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Analysis of the fragmentation pathways of molecules in mass spectrometry gives a fundamental insight into gas-phase ion chemistry. However, the conventional intrinsic reaction coordinates method requires knowledge of the transition states of ion structures in the fragmentation pathways. Herein, we use the nudged elastic band method, using only the initial and final state ion structures in the fragmentation pathways, and report the advantages and limitations of the method. We found a minimum energy path of p-benzoquinone ion fragmentation with two saddle points and one intermediate structure. The primary energy barrier, which corresponded to the cleavage of the C–C bond adjacent to the CO group, was calculated to be 1.50 eV. An additional energy barrier, which corresponded to the cleavage of the CO group, was calculated to be 0.68 eV. We also found an energy barrier of 3.00 eV, which was the rate determining step of the keto-enol tautomerization in CO elimination from the molecular ion of phenol. The nudged elastic band method allowed the determination of a minimum energy path using only the initial and final state ion structures in the fragmentation pathways, and it provided faster than the conventional intrinsic reaction coordinates method. In addition, this method was found to be effective in the analysis of the charge structures of the molecules during the fragmentation in mass spectrometry.

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22

Peters, Baron, Andreas Heyden, Alexis T. Bell, and Arup Chakraborty. "A growing string method for determining transition states: Comparison to the nudged elastic band and string methods." Journal of Chemical Physics 120, no. 17 (May 2004): 7877–86. http://dx.doi.org/10.1063/1.1691018.

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23

Ásgeirsson, Vilhjálmur, Benedikt Orri Birgisson, Ragnar Bjornsson, Ute Becker, Frank Neese, Christoph Riplinger, and Hannes Jónsson. "Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following." Journal of Chemical Theory and Computation 17, no. 8 (July 18, 2021): 4929–45. http://dx.doi.org/10.1021/acs.jctc.1c00462.

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24

Meyer, Ralf, Klemens S. Schmuck, and Andreas W. Hauser. "Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations." Journal of Chemical Theory and Computation 15, no. 11 (September 25, 2019): 6513–23. http://dx.doi.org/10.1021/acs.jctc.9b00708.

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25

Chen, Dengke, Luke L. Costello, Clint B. Geller, Ting Zhu, and David L. McDowell. "Atomistic modeling of dislocation cross-slip in nickel using free-end nudged elastic band method." Acta Materialia 168 (April 2019): 436–47. http://dx.doi.org/10.1016/j.actamat.2019.02.035.

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26

Zarkevich, Nikolai A., and Duane D. Johnson. "Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes." Journal of Chemical Physics 142, no. 2 (January 14, 2015): 024106. http://dx.doi.org/10.1063/1.4905209.

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27

Henkelman, Graeme, Blas P. Uberuaga, and Hannes Jónsson. "A climbing image nudged elastic band method for finding saddle points and minimum energy paths." Journal of Chemical Physics 113, no. 22 (December 8, 2000): 9901–4. http://dx.doi.org/10.1063/1.1329672.

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28

Rao, S. I., D. M. Dimiduk, T. A. Parthasarathy, J. El-Awady, C. Woodward, and M. D. Uchic. "Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method." Acta Materialia 59, no. 19 (November 2011): 7135–44. http://dx.doi.org/10.1016/j.actamat.2011.08.029.

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29

Maeda, Tsuyoshi, and Takahiro Wada. "First-Principles Study on Diffusion of Cd in CuInSe2." MRS Proceedings 1538 (2013): 21–25. http://dx.doi.org/10.1557/opl.2013.1026.

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ABSTRACTWe have investigated the migration energy of Cd atom in CuInSe2 (CIS) with a Cu vacancy by first-principles calculations. The activation energy of Cd migration in CIS and migration pathways are obtained by means of the combination of linear and quadratic synchronous transit (LST/QST) methods and nudged elastic band (NEB) method. The theoretical migration energy of Cd atom in CIS is 0.99 eV. The migration energy of Cd atom (Cd→VCu) in CIS is comparable to that of Cu migration (Cu→VCu) in CIS (1.06 eV). This result indicates that Cd diffusion in CIS easily occurs like Cu diffusion.

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30

Zarkevich, N. A., and D. D. Johnson. "Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure." Journal of Chemical Physics 143, no. 6 (August 14, 2015): 064707. http://dx.doi.org/10.1063/1.4927778.

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31

Geslin, Pierre-Antoine, Riccardo Gatti, Benoit Devincre, and David Rodney. "Implementation of the nudged elastic band method in a dislocation dynamics formalism: Application to dislocation nucleation." Journal of the Mechanics and Physics of Solids 108 (November 2017): 49–67. http://dx.doi.org/10.1016/j.jmps.2017.07.019.

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32

Zhang, Jiayong, Hongwu Zhang, Hongfei Ye, and Yonggang Zheng. "Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation." Journal of Chemical Physics 145, no. 9 (September 2, 2016): 094104. http://dx.doi.org/10.1063/1.4962019.

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33

Xie, Li, Haiyan Liu, and Weitao Yang. "Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes." Journal of Chemical Physics 120, no. 17 (May 2004): 8039–52. http://dx.doi.org/10.1063/1.1691404.

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34

Deretzis, I., P. Fiorenza, T. Fazio, E. Schilirò, R. Lo Nigro, G. Greco, G. Fisicaro, F. Roccaforte, and A. La Magna. "Aluminum Frenkel defects cause hysteresis in Al₂O₃/AlGaN capacitors." Journal of Applied Physics 132, no. 16 (October 28, 2022): 165105. http://dx.doi.org/10.1063/5.0112976.

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[Formula: see text]/AlGaN metal-oxide-semiconductor capacitors show a hysteretic behavior in their capacitance vs voltage characteristics, often attributed to near-interface traps deriving from defects within the oxide layer. The origin as well as the structural/electronic properties of such defects are still strongly debated in the literature. Here, we use ab initio molecular dynamics and the climbing-image nudged elastic band method to show that aluminum Frenkel defects give rise to bistable trap states in disordered and stoichiometric [Formula: see text]. Based on these results, we propose a calibrated polaron model representing a distribution of individually interacting energy levels with an internal reconfiguration mode and coupled to continuous bands of carriers to explain the hysteresis mechanism in [Formula: see text]/AlGaN capacitors.

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35

Van Thi Minh, Hue, Lan Phung Thi, Ha Nguyen Thi Thu, Cam Le Minh, and Ha Nguyen Ngoc. "A theoretical study on the CO2 methanation over Ni5/AC catalysts by means of density functional theory. Part I: Adsorption and activation stages." Vietnam Journal of Catalysis and Adsorption 9, no. 1 (April 30, 2020): 33–38. http://dx.doi.org/10.51316/jca.2020.006.

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The adsorption and activation processes of CO2 and H2 on Ni5 catalyst supported on activated carbon (Ni5/AC) were investigated by using density functional theory at GGA-PBE/DZP level of theory and climbing image – nudged elastic band (CI-NEB) method. The adsorption energy, charges on atoms, bond orders and geometry parameters were calculated and analyzed. The most favourable adsorption configurations were determined. The results show that H2 and CO2 are chemically adsorbed on Ni5/AC. The adsorption process does not involved a transition state. CO2 is strongly activated on Ni5/AC system.

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36

González-García, Núria, Jingzhi Pu, Àngels González-Lafont, José M. Lluch, and Donald G. Truhlar. "Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems." Journal of Chemical Theory and Computation 2, no. 4 (June 8, 2006): 895–904. http://dx.doi.org/10.1021/ct060032y.

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37

Henkelman, Graeme, and Hannes Jónsson. "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points." Journal of Chemical Physics 113, no. 22 (December 8, 2000): 9978–85. http://dx.doi.org/10.1063/1.1323224.

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38

Trygubenko, Semen A., and David J. Wales. "Erratum: A doubly nudged elastic band method for finding transition states [J. Chem. Phys. 120, 2082 (2004)]." Journal of Chemical Physics 120, no. 16 (April 22, 2004): 7820. http://dx.doi.org/10.1063/1.1691408.

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39

Udagawa, Taro, Kimichi Suzuki, and Masanori Tachikawa. "Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect." ChemPhysChem 16, no. 15 (August 18, 2015): 3156–60. http://dx.doi.org/10.1002/cphc.201500498.

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40

Shu, Xiao Lin, and Peng Tao. "Helium Diffusion in Tungsten Studied by Molecular Dynamics Method." Materials Science Forum 789 (April 2014): 543–48. http://dx.doi.org/10.4028/www.scientific.net/msf.789.543.

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The interstitial helium (He) atom diffusion in tungsten (W) was studied by the Molecular Dynamics Simulation with the drag method, the Nudged Elastic Band method (NEB) and the mean square displacement (MSD) method. The diffusion barriers and the possible microscopic diffusion path were calculated by the drag method. It has the characteristics of simple, intuitive, and occupies less computer resources, but can't get the diffusion equation. The NEB method is more reasonable than the drag method to calculate the diffusion barriers, and determine the diffusion path which, but the former spends more computer resources than the latter, and it also can't get the diffusion equation. The diffusion equation is obtained by MSD method, including the diffusion per-factor and diffusion barriers. It is suggested that the mechanism of He diffusion changes with difference temperature, which spends the most computer resources among the three methods.

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41

Lu, Yanxia, Qing Peng, and Chenguang Liu. "Ab Initio Investigation of Helium Mobility in La2Zr2O7 Pyrochlore." Crystals 11, no. 6 (June 10, 2021): 667. http://dx.doi.org/10.3390/cryst11060667.

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The α-decay of incorporated actinides continuously produces helium, resulting in helium accumulation and causing security concerns for nuclear waste forms. The helium mobility is a key issue affecting the accumulation and kinetics of helium. The energy barriers and migration pathways of helium in a potential high-level nuclear waste forms, La2Zr2O7 pyrochlore, have been investigated in this work using the climbing image nudged elastic band method with density functional theory. The minimum energy pathway for helium to migrate in La2Zr2O7 is identified as via La–La interstitial sites with a barrier of 0.46 eV. This work may offer a theoretical foundation for further prospective studies of nuclear waste forms.

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42

Hüter, C., S. Dang, X. Zhang, A. Glensk, and R. Spatschek. "Effects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys." Advances in Materials Science and Engineering 2016 (2016): 1–9. http://dx.doi.org/10.1155/2016/4287186.

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We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based onab initiomodelling, we calculate solution energies and then employ Oriani’s theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.

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43

McPherson, Kate E., Libero J. Bartolotti, Andrew T. Morehead, and Andrew L. Sargent. "Utility of the Nudged Elastic Band Method in Identifying the Minimum Energy Path of an Elementary Organometallic Reaction Step." Organometallics 35, no. 11 (May 20, 2016): 1861–65. http://dx.doi.org/10.1021/acs.organomet.6b00236.

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44

Yang, Guang, Jun-Shuai Chai, Li-Fang Xu, and Jian-Tao Wang. "La induced Si₃ trimer monolayer on Si(111) surface: an ab initio study." New Journal of Physics 23, no. 12 (December 1, 2021): 123011. http://dx.doi.org/10.1088/1367-2630/ac3882.

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Abstract The π-bond Seiwatz chain (SC) is one of the well-known reconstruction induced by alkaline or rare earth metals on Si(111) surface. Here we identify by ab initio calculations a new reconstruction of La induced quasi-two-dimensional Si3 trimer monolayer on Si(111)- ( 3 × 3 ) R 30 ° surface. Its surface unit cell has one La atom and one Si3 trimer with the same La coverage (1/3 monolayer) as SC structure and the Si3 trimer satisfies the electron counting rule with a transfer of valence electrons from La atom, formally as L a 3 + [ S i − ] 3 , in correspondence to the milkstool model for Bi trimers on Si(111) surface. Band structure calculations show a semiconducting character with an indirect surface band gap of 0.76 eV. Moreover, a two-stage conversion process between the Si3 trimer and SC structure is verified by the climbing-image nudged elastic band method. These findings pave the way for further exploration of the new surface structure and its outstanding properties.

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45

Mei, Shange, and Wanzhen Liang. "Theoretical Study on the Mechanism of CO* Electrochemical Reduction on Cu(111) under Constant Potential." Catalysts 13, no. 6 (June 1, 2023): 960. http://dx.doi.org/10.3390/catal13060960.

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In order to understand the mechanism of the electrochemical reduction of CO* on Cu(111), which competitively generates two intermediates, CHO* and COH*, we performed a first principles calculation on these two electrocatalytic reactions, including the solvent effect and imposing a constant potential. The transition states of the two reactions under constant potential conditions were located by the electrochemical nudged elastic band (eNEB) method and the charge effect in the two reactions was elucidated by charge correction in the constant potential model and Bader charge analysis. It was found that the two reactions have different potential dependencies and involve different degrees of partial charge transfer. In addition, we confirmed that the COH* reaction pathway exists only in a certain potential range when using the implicit solvent model.

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46

Bui, Pho Van, Kouji Inagaki, Yasuhisa Sano, Kazuto Yamauchi, and Yoshitada Morikawa. "Investigation of the Barrier Heights for Dissociative Adsorption of HF on SiC Surfaces in the Catalyst-Referred Etching Process." Materials Science Forum 778-780 (February 2014): 726–29. http://dx.doi.org/10.4028/www.scientific.net/msf.778-780.726.

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We have developed a novel abrasive-free planarization method, which we term catalyst-referred etching (CARE). In silicon carbide (SiC) CARE, Pt is used as a catalyst and HF solution is used as an etchant. CARE produces a crystallographically undamaged and smooth SiC surface. To understand the removal mechanism at the topmost surface of SiC in the CARE process, we performed first-principles reaction path simulations using the simulation tool for atom technology (STATE) program package. These calculations are based on the density functional theory within the generalized gradient approximation of Perdew et al. The barrier height of the dissociative adsorption of HF on a SiC surface was evaluated by the climbing image nudged elastic band method. We present simulation results for the initial stages of the etching process. The reaction barrier height for adsorption of the first HF is 1.2 eV.

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47

Kouno, Takahisa, and Shuji Ogata. "Activation Energy for Oxygen Diffusion in Strained Silicon: A Hybrid Quantum-Classical Simulation Study with the Nudged Elastic Band Method." Journal of the Physical Society of Japan 77, no. 5 (May 15, 2008): 054708. http://dx.doi.org/10.1143/jpsj.77.054708.

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48

TSURU, Tomohito, and Yoji SHIBUTANI. "1005 An Energetic Evaluation of Interaction between Dislocation and CSL Tilt Grain Boundary by Climbing-Image Nudged Elastic Band Method." Proceedings of Conference of Kansai Branch 2006.81 (2006): _10–5_. http://dx.doi.org/10.1299/jsmekansai.2006.81._10-5_.

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49

Nosikov, I. A., M. V. Klimenko, P. F. Bessarab, and G. A. Zhbankov. "Application of the nudged elastic band method to the point-to-point radio wave ray tracing in IRI modeled ionosphere." Advances in Space Research 60, no. 2 (July 2017): 491–97. http://dx.doi.org/10.1016/j.asr.2016.12.003.

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50

Tao, Peng, Milan Hodošček, Joseph D. Larkin, Yihan Shao, and Bernard R. Brooks. "Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints." Journal of Chemical Theory and Computation 8, no. 12 (October 12, 2012): 5035–51. http://dx.doi.org/10.1021/ct3006248.

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