Journal articles on the topic 'Solvation energies'
Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles
Consult the top 50 journal articles for your research on the topic 'Solvation energies.'
Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.
You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.
Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.
Tanner, Dennis D., Natasha Deonarian, and Abdelmajid Kharrat. "Electron affinities and Marcus reorganization energies. A correlation between gas phase electron affinities and solution phase redox potentials." Canadian Journal of Chemistry 67, no. 1 (January 1, 1989): 171–75. http://dx.doi.org/10.1139/v89-028.
Full textArnett, Edward M. "Solvation energies of organic ions." Journal of Chemical Education 62, no. 5 (May 1985): 385. http://dx.doi.org/10.1021/ed062p385.
Full textNhan, Pham Le, and Nguyen Tien Trung. "THEORETICAL EVALUATION OF THE pKa VALUES OF 5-SUBSTITUED URACIL DERIVATIVES." Vietnam Journal of Science and Technology 55, no. 6A (April 23, 2018): 63. http://dx.doi.org/10.15625/2525-2518/55/6a/12365.
Full textPola, Martina, Michal A. Kochman, Alessandra Picchiotti, Valentyn I. Prokhorenko, R. J. Dwayne Miller, and Michael Thorwart. "Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution." Journal of Theoretical and Computational Chemistry 16, no. 04 (April 4, 2017): 1750028. http://dx.doi.org/10.1142/s0219633617500286.
Full textHuang, David M., Phillip L. Geissler, and David Chandler. "Scaling of Hydrophobic Solvation Free Energies†." Journal of Physical Chemistry B 105, no. 28 (July 2001): 6704–9. http://dx.doi.org/10.1021/jp0104029.
Full textJalan, Amrit, Robert W. Ashcraft, Richard H. West, and William H. Green. "Predicting solvation energies for kinetic modeling." Annual Reports Section "C" (Physical Chemistry) 106 (2010): 211. http://dx.doi.org/10.1039/b811056p.
Full textPathak, Yashaswi, Siddhartha Laghuvarapu, Sarvesh Mehta, and U. Deva Priyakumar. "Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules." Proceedings of the AAAI Conference on Artificial Intelligence 34, no. 01 (April 3, 2020): 873–80. http://dx.doi.org/10.1609/aaai.v34i01.5433.
Full textPalmer, Bentley J., and Ross H. Hill. "The energetics of the oxidative addition of trisubstituted silanes to photochemically generated (η5-C5R5)Mn(CO)2." Canadian Journal of Chemistry 74, no. 11 (November 1, 1996): 1959–67. http://dx.doi.org/10.1139/v96-223.
Full textTachikawa, Hiroto, Anders Lund, and Masaaki Ogasawara. "A model calculation on structures and excitation energies of the hydrated electron." Canadian Journal of Chemistry 71, no. 1 (January 1, 1993): 118–24. http://dx.doi.org/10.1139/v93-017.
Full textChan, Hue Sun, and Ken A. Dill. "SOLVATION: HOW TO OBTAIN MICROSCOPIC ENERGIES FROM PARTITIONING AND SOLVATION EXPERIMENTS." Annual Review of Biophysics and Biomolecular Structure 26, no. 1 (June 1997): 425–59. http://dx.doi.org/10.1146/annurev.biophys.26.1.425.
Full textGray, Corinne M., Karthikeyan Saravanan, Guofeng Wang, and John A. Keith. "Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods." Molecular Simulation 43, no. 5-6 (January 27, 2017): 420–27. http://dx.doi.org/10.1080/08927022.2016.1273525.
Full textBhattacharyya, Ranjana, and S. C. Lahiri. "Determination of Basicities of Organic Solvents and Absolute Electrode Potentials (E0-Values) of Monovalent Ions in Organic Solvents based on Absolute Values of Gibbs Energies of Solvation of Single Ions." Zeitschrift für Physikalische Chemie 218, no. 5 (May 1, 2004): 515–50. http://dx.doi.org/10.1524/zpch.218.5.515.30502.
Full textMaruyama, Yutaka, and Ayori Mitsutake. "Structural Stability Analysis of Proteins Using End-to-End Distance: A 3D-RISM Approach." J 5, no. 1 (February 14, 2022): 114–25. http://dx.doi.org/10.3390/j5010009.
Full textKyselka, Petr, Zdeněk Havlas, and Ivo Sláma. "Ion solvation by dipolar aprotic solvents. An ab initio study." Collection of Czechoslovak Chemical Communications 52, no. 1 (1987): 6–13. http://dx.doi.org/10.1135/cccc19870006.
Full textAbraham, Raymond J., Brian D. Hudson, Mark W. Kermode, and J. Roger Mines. "A general calculation of molecular solvation energies." Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases 84, no. 6 (1988): 1911. http://dx.doi.org/10.1039/f19888401911.
Full textGiesen, David J., Christopher J. Cramer, and Donald G. Truhlar. "Entropic Contributions to Free Energies of Solvation." Journal of Physical Chemistry 98, no. 15 (April 1994): 4141–47. http://dx.doi.org/10.1021/j100066a038.
Full textFonseca, Teresa, Branka M. Ladanyi, and James T. Hynes. "Solvation free energies and solvent force constants." Journal of Physical Chemistry 96, no. 10 (May 1992): 4085–93. http://dx.doi.org/10.1021/j100189a032.
Full textFifen, Jean Jules, Mama Nsangou, Zoubeida Dhaouadi, Ousmanou Motapon, and Nejm-Eddine Jaidane. "Solvation Energies of the Proton in Methanol." Journal of Chemical Theory and Computation 9, no. 2 (January 22, 2013): 1173–81. http://dx.doi.org/10.1021/ct300669v.
Full textContreras, Renato R., and Arie J. Aizman. "Ion solvation energies from density functional theory." International Journal of Quantum Chemistry 40, S25 (1991): 281–88. http://dx.doi.org/10.1002/qua.560400828.
Full textSteinmann, Stephan N., Philippe Sautet, and Carine Michel. "Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models." Physical Chemistry Chemical Physics 18, no. 46 (2016): 31850–61. http://dx.doi.org/10.1039/c6cp04094b.
Full textAchazi, Andreas J., Doreen Mollenhauer, and Beate Paulus. "First principle investigation of the linker length effects on the thermodynamics of divalent pseudorotaxanes." Beilstein Journal of Organic Chemistry 11 (May 8, 2015): 687–92. http://dx.doi.org/10.3762/bjoc.11.78.
Full textContreras, Renato, and Gilles Klopman. "Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water." Canadian Journal of Chemistry 63, no. 7 (July 1, 1985): 1746–49. http://dx.doi.org/10.1139/v85-293.
Full textTomaník, Lukáš, Eva Muchová, and Petr Slavíček. "Solvation energies of ions with ensemble cluster-continuum approach." Physical Chemistry Chemical Physics 22, no. 39 (2020): 22357–68. http://dx.doi.org/10.1039/d0cp02768e.
Full textMalloum, Alhadji, Jean Jules Fifen, and Jeanet Conradie. "Solvation energies of the proton in methanol revisited and temperature effects." Physical Chemistry Chemical Physics 20, no. 46 (2018): 29184–206. http://dx.doi.org/10.1039/c8cp05823g.
Full textHo, Junming. "Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?" Physical Chemistry Chemical Physics 17, no. 4 (2015): 2859–68. http://dx.doi.org/10.1039/c4cp04538f.
Full textChan, K. W., Y. Wu, and Z. F. Liu. "Solvation and electronic structures of M+Ln, with M+ = Mg+ and Ca+, L = H2O, CH3OH, and NH3, and n = 1–6." Canadian Journal of Chemistry 85, no. 10 (October 1, 2007): 873–84. http://dx.doi.org/10.1139/v07-103.
Full textPaik, Dooam, Hankyul Lee, Hyungjun Kim, and Jeong-Mo Choi. "Thermodynamics of π–π Interactions of Benzene and Phenol in Water." International Journal of Molecular Sciences 23, no. 17 (August 29, 2022): 9811. http://dx.doi.org/10.3390/ijms23179811.
Full textCasillas, Lizet, Vahe M. Grigorian, and Tyler Luchko. "Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction." Molecules 28, no. 3 (January 17, 2023): 925. http://dx.doi.org/10.3390/molecules28030925.
Full textRemsing, Richard C., Shule Liu, and John D. Weeks. "Long-ranged contributions to solvation free energies from theory and short-ranged models." Proceedings of the National Academy of Sciences 113, no. 11 (February 29, 2016): 2819–26. http://dx.doi.org/10.1073/pnas.1521570113.
Full textChialvo, Ariel A., and Oscar D. Crisalle. "Solvent and H/D Isotopic Substitution Effects on the Krichevskii Parameter of Solutes: A Novel Approach to Their Accurate Determination." Liquids 2, no. 4 (December 15, 2022): 474–503. http://dx.doi.org/10.3390/liquids2040028.
Full textYang, Jiyoung, Matthias J. Knape, Oliver Burkert, Virginia Mazzini, Alexander Jung, Vincent S. J. Craig, Ramón Alain Miranda-Quintana, Erich Bluhmki, and Jens Smiatek. "Artificial neural networks for the prediction of solvation energies based on experimental and computational data." Physical Chemistry Chemical Physics 22, no. 42 (2020): 24359–64. http://dx.doi.org/10.1039/d0cp03701j.
Full textGarcía-Iriepa, Cristina, Madjid Zemmouche, Miguel Ponce-Vargas, and Isabelle Navizet. "The role of solvation models on the computed absorption and emission spectra: the case of fireflies oxyluciferin." Physical Chemistry Chemical Physics 21, no. 8 (2019): 4613–23. http://dx.doi.org/10.1039/c8cp07352j.
Full textLim, Hyuntae, and YounJoon Jung. "Delfos: deep learning model for prediction of solvation free energies in generic organic solvents." Chemical Science 10, no. 36 (2019): 8306–15. http://dx.doi.org/10.1039/c9sc02452b.
Full textCHAUDHARI, AJAY, and SHYI-LONG LEE. "MICROHYDRATION OF HYDRONIUM ION AND ZÜNDEL ION: A MANY-BODY ANALYSIS APPROACH." Journal of Theoretical and Computational Chemistry 09, supp01 (January 2010): 177–87. http://dx.doi.org/10.1142/s0219633610005475.
Full textGiesen, David J., Joey W. Storer, Christopher J. Cramer, and Donald G. Truhlar. "General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane." Journal of the American Chemical Society 117, no. 3 (January 1995): 1057–68. http://dx.doi.org/10.1021/ja00108a023.
Full textAhmed, Alauddin, and Stanley I. Sandler. "Temperature-Dependent Physicochemical Properties and Solvation Thermodynamics of Nitrotoluenes from Solvation Free Energies." Journal of Chemical & Engineering Data 60, no. 1 (December 23, 2014): 16–27. http://dx.doi.org/10.1021/je500413a.
Full textReynolds, L., J. A. Gardecki, S. J. V. Frankland, M. L. Horng, and M. Maroncelli. "Dipole Solvation in Nondipolar Solvents: Experimental Studies of Reorganization Energies and Solvation Dynamics†." Journal of Physical Chemistry 100, no. 24 (January 1996): 10337–54. http://dx.doi.org/10.1021/jp953110e.
Full textBensberg, Moritz, Paul L. Türtscher, Jan P. Unsleber, Markus Reiher, and Johannes Neugebauer. "Solvation Free Energies in Subsystem Density Functional Theory." Journal of Chemical Theory and Computation 18, no. 2 (January 5, 2022): 723–40. http://dx.doi.org/10.1021/acs.jctc.1c00864.
Full textMiller, Jennifer L., and Peter A. Kollman. "Solvation Free Energies of the Nucleic Acid Bases." Journal of Physical Chemistry 100, no. 20 (January 1996): 8587–94. http://dx.doi.org/10.1021/jp9605358.
Full textBrem, Rachel, Hue Sun Chan, and Ken A. Dill. "Extracting Microscopic Energies from Oil-Phase Solvation Experiments." Journal of Physical Chemistry B 104, no. 31 (August 2000): 7471–82. http://dx.doi.org/10.1021/jp0003297.
Full textGenheden, Samuel, Jacob Kongsted, Pär Söderhjelm, and Ulf Ryde. "Nonpolar Solvation Free Energies of Protein−Ligand Complexes." Journal of Chemical Theory and Computation 6, no. 11 (September 28, 2010): 3558–68. http://dx.doi.org/10.1021/ct100272s.
Full textMalinsky, Joseph, Alex Karpov, and Anne-Marie Sapse. "Solvation energies of planar and pseudo-planar molecules." Structural Chemistry 1, no. 6 (November 1990): 543–46. http://dx.doi.org/10.1007/bf00674130.
Full textChamberlin, Adam C., David G. Levitt, Christopher J. Cramer, and Donald G. Truhlar. "Modeling Free Energies of Solvation in Olive Oil." Molecular Pharmaceutics 5, no. 6 (October 17, 2008): 1064–79. http://dx.doi.org/10.1021/mp800059u.
Full textHummer, Gerhard, Lawrence R. Pratt, and Angel E. García. "Multistate Gaussian Model for Electrostatic Solvation Free Energies." Journal of the American Chemical Society 119, no. 36 (September 1997): 8523–27. http://dx.doi.org/10.1021/ja971148u.
Full textde Souza, Luís E. S., and Dor Ben‐Amotz. "Hard fluid model for molecular solvation free energies." Journal of Chemical Physics 101, no. 11 (December 1994): 9858–63. http://dx.doi.org/10.1063/1.467951.
Full textKlamt, Andreas, and Michael Diedenhofen. "Calculation of Solvation Free Energies with DCOSMO-RS." Journal of Physical Chemistry A 119, no. 21 (February 10, 2015): 5439–45. http://dx.doi.org/10.1021/jp511158y.
Full textJalan, Amrit, Robert W. Ashcraft, Richard H. West, and William H. Green. "ChemInform Abstract: Predicting Solvation Energies for Kinetic Modeling." ChemInform 41, no. 45 (October 14, 2010): no. http://dx.doi.org/10.1002/chin.201045263.
Full textAkpe, Victor, Timothy J. Biddle, Christian Madu, Christopher L. Brown, Tak H. Kim, and Ian E. Cock. "A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches." Australian Journal of Chemistry 74, no. 12 (2021): 856. http://dx.doi.org/10.1071/ch21196.
Full textBarry, Stephen D., Gail A. Rickard, M. Jake Pushie, and Arvi Rauk. "The affinity of HGGG, GHGG, GGHG, and GGGH peptides for copper(II) and the structures of their complexes — An ab initio study." Canadian Journal of Chemistry 87, no. 7 (July 2009): 942–53. http://dx.doi.org/10.1139/v09-034.
Full textCornell, Wendy D., Piotr Cieplak, Christopher I. Bayly, and Peter A. Kollman. "Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation." Journal of the American Chemical Society 115, no. 21 (October 1993): 9620–31. http://dx.doi.org/10.1021/ja00074a030.
Full text