Collection of Czechoslovak Chemical Communications - digital archive 

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• Bofill Josep Maria, Severi Marco, Quapp Wolfgang, Ribas-Ariño Jordi, Moreira Ibério de P. R., Albareda Guillermo: An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system. The Journal of Chemical Physics 2023, 159. <https://doi.org/10.1063/5.0167749>
• Ebisawa Shuichi, Tsutsumi Takuro, Taketsugu Tetsuya: Geometric analysis of anharmonic downward distortion following paths. J Comput Chem 2021, 42, 27. <https://doi.org/10.1002/jcc.26430>
• Bofill Josep Maria, Quapp Wolfgang: Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces. Molecular Physics 2020, 118, e1667035. <https://doi.org/10.1080/00268976.2019.1667035>
• Lorquet J. C.: The separation of the reaction coordinate in transition state theory: Regularity and dimensionality reduction resulting from local symmetry. The Journal of Chemical Physics 2019, 150. <https://doi.org/10.1063/1.5092859>
• Bofill Josep Maria, Quapp Wolfgang: The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path. Theor Chem Acc 2016, 135. <https://doi.org/10.1007/s00214-015-1767-7>
• Martínez‐Núñez Emilio: An automated method to find transition states using chemical dynamics simulations. J Comput Chem 2015, 36, 222. <https://doi.org/10.1002/jcc.23790>
• Martínez-Núñez Emilio: An automated transition state search using classical trajectories initialized at multiple minima. Phys. Chem. Chem. Phys. 2015, 17, 14912. <https://doi.org/10.1039/C5CP02175H>
• Maeda Satoshi, Taketsugu Tetsuya, Morokuma Keiji, Ohno Koichi: Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces. Bulletin of the Chemical Society of Japan 2014, 87, 1315. <https://doi.org/10.1246/bcsj.20140189>
• Schmidt Benjamin, Quapp Wolfgang: Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN. Theor Chem Acc 2013, 132. <https://doi.org/10.1007/s00214-012-1305-9>
• Maeda Satoshi, Ohno Koichi, Morokuma Keiji: Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods. Phys. Chem. Chem. Phys. 2013, 15, 3683. <https://doi.org/10.1039/c3cp44063j>
• Lempesis Nikolaos, Boulougouris Georgios C., Theodorou Doros N.: Temporal disconnectivity of the energy landscape in glassy systems. The Journal of Chemical Physics 2013, 138. <https://doi.org/10.1063/1.4792363>
• Bofill Josep Maria, Quapp Wolfgang, Caballero Marc: The Variational Structure of Gradient Extremals. J. Chem. Theory Comput. 2012, 8, 927. <https://doi.org/10.1021/ct200805d>
• Schlegel H. Bernhard: Geometry optimization. WIREs Comput Mol Sci 2011, 1, 790. <https://doi.org/10.1002/wcms.34>
• Maeda Satoshi, Morokuma Keiji: Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms. J. Chem. Theory Comput. 2011, 7, 2335. <https://doi.org/10.1021/ct200290m>
• Ohno Koichi, Maeda Satoshi: Automated Exploration of Chemical Reaction Pathways. Mol. Sci. 2011, 5, A0042. <https://doi.org/10.3175/molsci.5.A0042>
• Goodrow Anthony, Bell Alexis T., Head-Gordon Martin: A strategy for obtaining a more accurate transition state estimate using the growing string method. Chemical Physics Letters 2010, 484, 392. <https://doi.org/10.1016/j.cplett.2009.11.050>
• Nalewajski Roman F.: Some applications of the virial theorem to molecular force fields: The zero virial reaction coordinate and diatomic potentials from the normalized kinetic field functions. Int. J. Quantum Chem. 2009, 14, 87. <https://doi.org/10.1002/qua.560140808>
• Maeda Satoshi, Ohno Koichi, Morokuma Keiji: An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods. J. Chem. Theory Comput. 2009, 5, 2734. <https://doi.org/10.1021/ct9003383>
• Chakrabarti Dwaipayan, Wales David J.: Simulations of rigid bodies in an angle-axis framework. Phys. Chem. Chem. Phys. 2009, 11, 1970. <https://doi.org/10.1039/b818054g>
• Fejer Szilard N., James Tim R., Hernández-Rojas Javier, Wales David J.: Energy landscapes for shells assembled from pentagonal and hexagonal pyramids. Phys. Chem. Chem. Phys. 2009, 11, 2098. <https://doi.org/10.1039/b818062h>
• Quapp Wolfgang: Chemical reaction paths and calculus of variations. Theor Chem Account 2008, 121, 227. <https://doi.org/10.1007/s00214-008-0468-x>
• Harding D. J., Davies R. D. L., Mackenzie S. R., Walsh T. R.: Oxides of small Rhodium clusters: Theoretical investigation of experimental reactivities. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.2981810>
• Ohno K, Maeda S: Automated exploration of reaction channels. Phys. Scr. 2008, 78, 058122. <https://doi.org/10.1088/0031-8949/78/05/058122>
• Ohno Koichi, Maeda Satoshi: Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues. J. Phys. Chem. A 2006, 110, 8933. <https://doi.org/10.1021/jp061149l>
• Harding D., Mackenzie S. R., Walsh T. R.: Structural Isomers and Reactivity for Rh6 and Rh6+. J. Phys. Chem. B 2006, 110, 18272. <https://doi.org/10.1021/jp062603o>
• Walsh T. R.: Relaxation dynamics and structural isomerism in Nb10 and Nb10+. The Journal of Chemical Physics 2006, 124, 204317. <https://doi.org/10.1063/1.2201997>
• Maeda Satoshi, Ohno Koichi: Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method:  Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules. J. Phys. Chem. A 2005, 109, 5742. <https://doi.org/10.1021/jp0513162>
• Carr Joanne M., Trygubenko Semen A., Wales David J.: Finding pathways between distant local minima. The Journal of Chemical Physics 2005, 122, 234903. <https://doi.org/10.1063/1.1931587>
• McMillan Paul F., Clary David C., Wales David J.: The energy landscape as a unifying theme in molecular science. Phil. Trans. R. Soc. A. 2005, 363, 357. <https://doi.org/10.1098/rsta.2004.1497>
• WALES DAVID J.: EXPLORING THE ENERGY LANDSCAPE. Int. J. Mod. Phys. B 2005, 19, 2877. <https://doi.org/10.1142/S0217979205031857>
• Quapp Wolfgang: Reaction pathways and projection operators: Application to string methods. J Comput Chem 2004, 25, 1277. <https://doi.org/10.1002/jcc.20053>
• Hirsch Michael, Quapp Wolfgang: The reaction pathway of a potential energy surface as curve with induced tangent. Chemical Physics Letters 2004, 395, 150. <https://doi.org/10.1016/j.cplett.2004.07.079>
• Trygubenko Semen A., Wales David J.: A doubly nudged elastic band method for finding transition states. The Journal of Chemical Physics 2004, 120, 2082. <https://doi.org/10.1063/1.1636455>
• Trygubenko Semen A., Wales David J.: Analysis of cooperativity and localization for atomic rearrangements. The Journal of Chemical Physics 2004, 121, 6689. <https://doi.org/10.1063/1.1794653>
• Wales David J., Dewsbury Peter E. J.: Effect of salt bridges on the energy landscape of a model protein. The Journal of Chemical Physics 2004, 121, 10284. <https://doi.org/10.1063/1.1810471>
• Schlegel H. Bernhard: Exploring potential energy surfaces for chemical reactions: An overview of some practical methods. J Comput Chem 2003, 24, 1514. <https://doi.org/10.1002/jcc.10231>
• Middleton Thomas F., Wales David J.: Energy landscapes of model glasses. II. Results for constant pressure. The Journal of Chemical Physics 2003, 118, 4583. <https://doi.org/10.1063/1.1545096>
• QUAPP WOLFGANG: REDUCED GRADIENT METHODS AND THEIR RELATION TO REACTION PATHS. J. Theor. Comput. Chem. 2003, 02, 385. <https://doi.org/10.1142/S0219633603000604>
• Mortenson Paul N., Evans David A., Wales David J.: Energy landscapes of model polyalanines. The Journal of Chemical Physics 2002, 117, 1363. <https://doi.org/10.1063/1.1484389>
• Kumeda Yuko, Wales David J., Munro Lindsey J.: Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Chemical Physics Letters 2001, 341, 185. <https://doi.org/10.1016/S0009-2614(01)00334-7>
• Mortenson Paul N., Wales David J.: Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)8NHMe. The Journal of Chemical Physics 2001, 114, 6443. <https://doi.org/10.1063/1.1343486>
• Middleton Thomas F., Wales David J.: Energy landscapes of some model glass formers. Phys. Rev. B 2001, 64. <https://doi.org/10.1103/PhysRevB.64.024205>
• Middleton Thomas F., Hernández-Rojas Javier, Mortenson Paul N., Wales David J.: Crystals of binary Lennard-Jones solids. Phys. Rev. B 2001, 64. <https://doi.org/10.1103/PhysRevB.64.184201>
• Wales David J.: Energy Landscapes: An Overview. MRS Proc. 2001, 700. <https://doi.org/10.1557/PROC-700-S8.5>
• Walsh Tiffany R., Wilson Mark, Sutton Adrian P.: Hydrolysis of the amorphous silica surface. II. Calculation of activation barriers and mechanisms. The Journal of Chemical Physics 2000, 113, 9191. <https://doi.org/10.1063/1.1320057>
• Malek Rachid, Mousseau Normand: Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique. Phys. Rev. E 2000, 62, 7723. <https://doi.org/10.1103/PhysRevE.62.7723>
• Miller Mark A., Doye Jonathan P. K., Wales David J.: Structural relaxation in Morse clusters: Energy landscapes. The Journal of Chemical Physics 1999, 110, 328. <https://doi.org/10.1063/1.478067>
• Doye Jonathan P. K., Miller Mark A., Wales David J.: The double-funnel energy landscape of the 38-atom Lennard-Jones cluster. The Journal of Chemical Physics 1999, 110, 6896. <https://doi.org/10.1063/1.478595>
• Miller Mark A., Wales David J.: Energy landscape of a model protein. The Journal of Chemical Physics 1999, 111, 6610. <https://doi.org/10.1063/1.480011>
• Doye Jonathan P. K., Miller Mark A., Wales David J.: Evolution of the potential energy surface with size for Lennard-Jones clusters. The Journal of Chemical Physics 1999, 111, 8417. <https://doi.org/10.1063/1.480217>
• Munro Lindsey J., Wales David J.: Defect migration in crystalline silicon. Phys. Rev. B 1999, 59, 3969. <https://doi.org/10.1103/PhysRevB.59.3969>
• Walsh Tiffany R., Wales David J.: Relaxation dynamics of C60. The Journal of Chemical Physics 1998, 109, 6691. <https://doi.org/10.1063/1.477319>
• Berry R. Stephen, Elmaci Nuran, Rose John P., Vekhter Benjamin: Linking topography of its potential surface with the dynamics of folding of a protein model. Proc. Natl. Acad. Sci. U.S.A. 1997, 94, 9520. <https://doi.org/10.1073/pnas.94.18.9520>
• Berry R. Stephen: Many-dimensional potential surfaces: What they imply and how to think about them. Int. J. Quantum Chem. 1996, 58, 657. <https://doi.org/10.1002/(SICI)1097-461X(1996)58:6<657::AID-QUA8>3.0.CO;2-X>
• Schön J. Christian, Jansen Martin: Auf dem Weg zur Syntheseplanung in der Festkörperchemie: Vorhersage existenzfähiger Strukturkandidaten mit Verfahren zur globalen Strukturoptimierung. Angewandte Chemie 1996, 108, 1358. <https://doi.org/10.1002/ange.19961081204>
• Schön J. Christian, Jansen Martin: First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization. Angew. Chem. Int. Ed. Engl. 1996, 35, 1286. <https://doi.org/10.1002/anie.199612861>
• Quapp Wolfgang: A gradient-only algorithm for tracing a reaction path uphill to the saddle of a potential energy surface. Chemical Physics Letters 1996, 253, 286. <https://doi.org/10.1016/0009-2614(96)00255-2>
• Rico Jaime Fernández, Aguado Alfredo, Paniagua Miguel: Searching critical points of fitted potential energy surfaces. Journal of Molecular Structure: THEOCHEM 1996, 371, 85. <https://doi.org/10.1016/S0166-1280(96)04699-4>
• Wales David J., Munro Lindsey J.: Changes of Morphology and Capping of Model Transition Metal Clusters. J. Phys. Chem. 1996, 100, 2053. <https://doi.org/10.1021/jp952521s>
• Bondensgård Kent, Jensen Frank: Gradient extremal bifurcation and turning points: An application to the H2CO potential energy surface. The Journal of Chemical Physics 1996, 104, 8025. <https://doi.org/10.1063/1.471495>
• Ball Keith D., Berry R. Stephen, Kunz Ralph E., Li Feng-Yin, Proykova Ana, Wales David J.: From Topographies to Dynamics on Multidimensional Potential Energy Surfaces of Atomic Clusters. Science 1996, 271, 963. <https://doi.org/10.1126/science.271.5251.963>
• Wales David J., Stone Anthony J., Popelier Paul L.A.: Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles. Chemical Physics Letters 1995, 240, 89. <https://doi.org/10.1016/0009-2614(95)00497-R>
• Gregory Jonathon K., Wales David J., Clary David C.: Reaction path zero-point energy from diffusion Monte Carlo calculations. J. Chem. Phys. 1995, 102, 1592. <https://doi.org/10.1063/1.468891>
• Jensen Frank: Locating transition structures by mode following: A comparison of six methods on the Ar8 Lennard-Jones potential. The Journal of Chemical Physics 1995, 102, 6706. <https://doi.org/10.1063/1.469144>
• Kunz Ralph E., Berry R. Stephen: Statistical interpretation of topographies and dynamics of multidimensional potentials. The Journal of Chemical Physics 1995, 103, 1904. <https://doi.org/10.1063/1.469714>
• Berry R. Stephen, Breitengraser-Kunz Ralph: Topography and Dynamics of Multidimensional Interatomic Potential Surfaces. Phys. Rev. Lett. 1995, 74, 3951. <https://doi.org/10.1103/PhysRevLett.74.3951>
• Minyaev Ruslan M.: Reaction path as a gradient line on a potential energy surface. Int J of Quantum Chemistry 1994, 49, 105. <https://doi.org/10.1002/qua.560490206>
• Wales David J.: Ab initio calculation of molecular structure by expansion of the electron density. Chemical Physics Letters 1994, 217, 302. <https://doi.org/10.1016/0009-2614(93)E1387-V>
• Ruedenberg Klaus, Sun Jun-Qiang: Gradient fields of potential energy surfaces. The Journal of Chemical Physics 1994, 100, 5836. <https://doi.org/10.1063/1.467147>
• Wales David J.: Rearrangements of 55-atom Lennard-Jones and (C60)55 clusters. J. Chem. Phys. 1994, 101, 3750. <https://doi.org/10.1063/1.467559>
• Sun Jun-Qiang, Ruedenberg Klaus: Locating transition states by quadratic image gradient descent on potential energy surfaces. The Journal of Chemical Physics 1994, 101, 2157. <https://doi.org/10.1063/1.467721>
• Liotard Daniel A.: Algorithmic tools in the study of semiempirical potential surfaces. Int J of Quantum Chemistry 1992, 44, 723. <https://doi.org/10.1002/qua.560440505>
• Schlegel H. Bernhard: Following gradient extremal paths. Theoret. Chim. Acta 1992, 83, 15. <https://doi.org/10.1007/BF01113240>
• Dachsel Holger, Quapp Wolfgang: An analytical computation of Christoffel symbols for reaction coordinate and trajectory treatments under internal coordinates. J Math Chem 1991, 6, 77. <https://doi.org/10.1007/BF01192575>
• Helgaker Trygve: Transition-state optimizations by trust-region image minimization. Chemical Physics Letters 1991, 182, 503. <https://doi.org/10.1016/0009-2614(91)90115-P>
• Quapp W., Dachsel H., Heidrich D.: The mass weighting problem of potential energy surfaces for chemical reactions: dissociation and isomerisation pathways of HCN. Journal of Molecular Structure: THEOCHEM 1990, 205, 245. <https://doi.org/10.1016/0166-1280(90)85124-6>
• Kupka H., Girardeau M.D., Ivanov C.I., Polansky O.E.: Nonlinear normal-mode-scattering-mode transformation. Chemical Physics 1990, 142, 403. <https://doi.org/10.1016/0301-0104(90)80035-V>
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• Miller William H., Ruf Beverly A., Chang Yan-Tyng: A diabatic reaction path Hamiltonian. The Journal of Chemical Physics 1988, 89, 6298. <https://doi.org/10.1063/1.455395>
• Basilevsky M. V.: The structural stability principle and branching points on multidimensional potential energy surfaces. Theoret. Chim. Acta 1987, 72, 63. <https://doi.org/10.1007/BF00526555>
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