[1]
|
Nursten, H., Ed. (2005) The Maillard Reaction—Chemistry, Biochemistry and Implications. The Royal Society of Chemistry, Cambridge, UK.
|
[2]
|
Parr, R. and Yang, W. (1989) Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York.
|
[3]
|
Mineva, T., Sicilia, E. and Russo, N. (1998) Density-Functional Approach to Hardness Evaluation and Its Use in the Study of the Maximum Hardness Principle, Journal of the American Chemical Society, 120, 9053-9058.
|
[4]
|
Mineva, T., Russo, N. and Sicilia, E. (1998) Solvation Effects on Reaction Profiles by the Polarizable Continuum Model Coupled with the Gaussian Density Functional Method. Journal of Computational Chemistry, 19, 290-299. https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<290::AID-JCC3>3.0.CO;2-O
|
[5]
|
De Luca, G., Sicilia, E., Russo, N. and Mineva, T. (2002) On the Hardness Evaluation in Solvent for Neutral and Charged Systems. Journal of the American Chemical Society, 124, 1494-1499.
|
[6]
|
Sicilia, E., Russo, N. and Mineva, T. (2001) Correlation between Energy, Polarizability, and Hardness Profiles in the Isomerization Reaction of HNO and ClNO. The Journal of Physical Chemistry A, 105, 442-450. https://doi.org/10.1021/jp002350d
|
[7]
|
Frau, J. and Glossman-Mitnik, D. (2018) Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT. Molecules, 23, 559-515. https://doi.org/10.3390/molecules23030559
|
[8]
|
Frau, J. and Glossman-Mitnik, D. (2018) Conceptual DFT Study of the Local Chemical Reactivity of the Dilysyldipyrrolones A and B Intermediate Melanoidins. Theoretical Chemistry Accounts, 137, 1210. https://doi.org/10.1007/s00214-018-2244-x
|
[9]
|
Frau, J. and Glossman-Mitnik, D. (2018) Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative. Frontiers in Chemistry, 6, 1-9.
|
[10]
|
Frau, J. and Glossman-Mitnik, D. (2018) Molecular Reactivity of some Maillard Reaction Products Studied through Conceptual DFT. Contemporary Chemistry, 1, 1-14.
|
[11]
|
Karolewski, A., Stein, T., Baer, R. and Kümmel, S. (2011) Communication: Tailoring the Optical Gap in Light-Harvesting Molecules. The Journal of Chemical Physics, 134, Article ID: 151101.
|
[12]
|
Karolewski, A., Kronik, L. and Kümmel, S. (2013) Using Optimally Tuned Range Separated Hybrid Functionals in Ground-State Calculations: Consequences and Caveats. The Journal of Chemical Physics, 138, Article ID: 204115. https://doi.org/10.1063/1.4807325
|
[13]
|
Koppen, J.V., Hapka, M., Szczeniak, M.M. and Chalasinski, G. (2012) Optical Absorption Spectra of Gold Clusters Au(n) (n = 4, 6, 8,12, 20) from Long-Range Corrected Functionals with Optimal Tuning. The Journal of Chemical Physics, 137, Article ID: 114302.
|
[14]
|
Kronik, L., Stein, T., Refaely-Abramson, S. and Baer, R. (2012) Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation, 8, 1515-1531.
|
[15]
|
Kuritz, N., Stein, T., Baer, R. and Kronik, L. (2011) Charge-Transfer-Like π → π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution. Journal of Chemical Theory and Computation, 7, 2408-2415. https://doi.org/10.1021/ct2002804
|
[16]
|
Refaely-Abramson, S., Baer, R. and Kronik, L. (2011) Fundamental and Excitation Gaps in Molecules of Relevance for Organic Photovoltaics From an Optimally Tuned Range-Separated Hybrid Functional. Physical Review B, 84, Article ID: 075144.
|
[17]
|
Stein, T., Kronik, L. and Baer, R. (2009) Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles. The Journal of Chemical Physics, 131, Article ID: 244119.
|
[18]
|
Stein, T., Kronik, L. and Baer, R. (2009) Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory. Journal of the American Chemical Society, 131, 2818-2820.
|
[19]
|
Sun, H. and Autschbach, J. (2014) Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory. Journal of Chemical Theory and Computation, 10, 1035-1047.
|
[20]
|
Parr, R. and Yang, W. (1984) Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity. Journal of the American Chemical Society, 106, 4049-4050.
|
[21]
|
Geerlings, P., De Proft, F. and Langenaeker, W. (2003) Conceptual Density Functional Theory. Chemical Reviews, 103, 1793-1873.
|
[22]
|
Parr, R., Szentpaly, L. and Liu, S. (1999) Electrophilicity Index. Journal of the American Chemical Society, 121, 1922-1924. https://doi.org/10.1021/ja983494x
|
[23]
|
Gázquez, J., Cedillo, A. and Vela, A. (2007) Electrodonating and Electroaccepting Powers. Journal of Physical Chemistry A, 111, 1966-1970.
|
[24]
|
Chattaraj, P., Chakraborty, A. and Giri, S. (2009) Net Electrophilicity. Journal of Physical Chemistry A, 113, 10068-10074.
|
[25]
|
Morell, C., Grand, A. and Toro-Labbé, A. (2005) New Dual Descriptor for Chemical Reactivity. Journal of Physical Chemistry A, 109, 205-212.
|
[26]
|
Morell, C., Grand, A. and Toro-Labbé, A. (2006) Theoretical Support for Using the Descriptor. Chemical Physics Letters, 425, 342-346. https://doi.org/10.1016/j.cplett.2006.05.003
|
[27]
|
Cárdenas, C., Rabi, N., Ayers, P., Morell, C., Jaramillo, P. and Fuentealba, P. (2009) Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential. Journal of Physical Chemistry A, 113, 8660-8667.
|
[28]
|
Toro-Labbé, A. (2007) Theoretical Aspects of Chemical Reactivity. Elsevier Science, Amsterdam.
|
[29]
|
Ayers, P., Morell, C., De Proft, F. and Geerlings, P. (2007) Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density. Chemistry—A European Journal, 13, 8240-8247.
|
[30]
|
Morell, C., Ayers, P., Grand, A., Gutiérrez-Oliva, S. and Toro-Labbé, A. (2008) Rationalization of the Diels-Alder Reactions through the Use of the Dual Reactivity Descriptor . Physical Chemistry Chemical Physics, 10, 7239-7246.
|
[31]
|
Morell, C., Hocquet, A., Grand, A. and Jamart-Grégoire, B. (2008) A Conceptual DFT Study of Hydrazino Peptides: Assessment of the Nucleophilicity of the Nitrogen Atoms by Means of the Dual Descriptor . Journal of Molecular Structure: THEOCHEM, 849, 46-51.
|
[32]
|
Domingo, L.R., Pérez, P. and Sáez, J. (2013) Understanding the Local Reactivity in Polar Organic Reactions through Electrophilic and Nucleophilic Parr Functions. RSC Advances, 3, 1486-1494.
|
[33]
|
Chamorro, E., Pérez, P. and Domingo, L.R. (2013) On the Nature of Parr Functions to Predict the Most Reactive Sites along Organic Polar Reactions. Chemical Physics Letters, 582, 141-143.
|
[34]
|
Domingo, L.R., Ríos-Gutiérrez, M. and Pérez, P. (2016) Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules, 21, 748.
|
[35]
|
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J. and Fox, D.J. (2018) Gaussian 09 Revision D.01. Gaussian Inc., Wallingford.
|
[36]
|
Weigend, F. and Ahlrichs, R. (2005) Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy. Physical Chemistry Chemical Physics, 7, 3297-3305. https://doi.org/10.1039/b508541a
|
[37]
|
Weigend, F. (2006) Accurate Coulomb-Fitting Basis Sets for H to R. Physical Chemistry Chemical Physics, 8, 1057-1065.
|
[38]
|
Marenich, A., Cramer, C. and Truhlar, D. (2009) Universal Solvation Model Based on Solute Electron Density and a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. Journal of Physical Chemistry B, 113, 6378-6396.
|
[39]
|
Halgren, T.A. (1996) Merck Molecular Force Field. I. Basis, Form, Scope, Parameterization, and Performance of MMFF94. Journal of Computational Chemistry, 17, 490-519.
|
[40]
|
Halgren, T.A. (1996) Merck Molecular Force Field. II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions. Journal of Computational Chemistry, 17, 520-552.
|
[41]
|
Halgren, T.A. (1996) MMFF VI. MMFF94s Option for Energy Minimization Studies. Journal of Computational Chemistry, 20, 720-729.
|
[42]
|
Halgren, T.A. and Nachbar, R.B. (1996) Merck Molecular Force Field. IV. Conformational Energies and Geometries for MMFF94. Journal of Computational Chemistry, 17, 587-615.
|
[43]
|
Halgren, T.A. (1996) Merck Molecular Force field. V. Extension of MMFF94 Using Experimental Data, Additional Computational Data, and Empirical Rules. Journal of Computational Chemistry, 17, 616-641.
|
[44]
|
Zhurko, G. and Zhurko, D. (2012) Chemcraft Program Revision 1.6. http://www.chemcraft.com/
|