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MANUEL F. RUIZ-LÓPEZ Challenges and Advances in Computational Chemistry and Physics, Solvation Effects on Molecules and Biomolecules 6 23 (2008) https://doi.org/10.1007/978-1-4020-8270-2_2
Molecular Materials with Specific Interactions – Modeling and Design
Robert Moszynski Challenges and Advances in Computational Chemistry and Physics, Molecular Materials with Specific Interactions – Modeling and Design 4 1 (2007) https://doi.org/10.1007/1-4020-5372-X_1
Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field Study
Thierry Visentin, Elise Kochanski, Robert Moszynski and Alain Dedieu The Journal of Physical Chemistry A 105(10) 2031 (2001) https://doi.org/10.1021/jp003625s
DFT study of α-alanine as a function of the medium polarity
Towards an understanding of the molecular mechanism of the unimolecular decomposition of the N-chloro-α-amino acids on the ground and excited states surfaces in aqueous medium
Ab Initio Studies on Organophosphorus Compounds. 6. Interactions of Dimethylphosphinic and Dimethylphosphinothioic Acid Monoanions and Methylenebisphosphonic Acid Dianion with Calcium
Jari P. Räsänen, Esko Pohjala, Hannu Nikander and Tapani A. Pakkanen The Journal of Physical Chemistry A 101(28) 5196 (1997) https://doi.org/10.1021/jp971213m
Effect of Hydration on the Barrier to Internal Rotation in Formamide. Quantum Mechanical Calculations Including Explicit Solvent and Continuum Models
J. Simon Craw, Jonathan M. Guest, Matthew D. Cooper, Neil A. Burton and Ian H. Hillier The Journal of Physical Chemistry 100(15) 6304 (1996) https://doi.org/10.1021/jp952896d
Theoretical study of the thio-Claisen rearrangement. Can vinylthioethanimine undergo a [3,3]-sigmatropic shift?
Roger Arnaud, Valerie Dillet, Nadia Pelloux-Léon and Yannick Vallée J. Chem. Soc., Perkin Trans. 2 (10) 2065 (1996) https://doi.org/10.1039/P29960002065
Ab initio studies on organophosphorus compounds. Part 4. Intramolecular hydrogen bonding and water interactions of bisphosphonates
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
James B. Foresman, Todd A. Keith, Kenneth B. Wiberg, John Snoonian and Michael J. Frisch The Journal of Physical Chemistry 100(40) 16098 (1996) https://doi.org/10.1021/jp960488j
Ab Initio Studies on Organophosphorus Compounds. 5. Interactions of Dianionic Bisphosphonate Compounds with Magnesium and Calcium
Jari P. Räsänen, Esko Pohjala, Hannu Nikander and Tapani A. Pakkanen The Journal of Physical Chemistry 100(20) 8230 (1996) https://doi.org/10.1021/jp952858u
Direct catalytic effect and fine modulation of solvent in the keto-enol isomerization of amides
MulticavitySCRF calculation of ion hydration energies
Geerd H. F. Diercksen, Mati Karelson, Toomas Tamm and Michael C. Zerner International Journal of Quantum Chemistry 52(S28) 339 (1994) https://doi.org/10.1002/qua.560520834
Studies of solvent effects using density functional theory. Co-operative interactions in H3N…HBr proton transfer
Recent Experimental and Computational Advances in Molecular Spectroscopy
T. Varnali, V. Aviyente, B. Terryn and M. F. Ruiz-Lopez Recent Experimental and Computational Advances in Molecular Spectroscopy 135 (1993) https://doi.org/10.1007/978-94-011-1974-0_10
Rotation about the C—N bond in formamide: an ab initio molecular orbital study of structure and energetics in the gas phase and in solution
Neil A. Burton, Shirley S-L. Chiu, Mark M. Davidson, et al. J. Chem. Soc., Faraday Trans. 89(15) 2631 (1993) https://doi.org/10.1039/FT9938902631
Conformational equilibria of α-substituted carbonyl compounds. Study of solvent effects
The optimized ellisoidal cavity and its application to the self-consistent reaction field calculation of hydration energies of cations and neutral molecules
Theoretical study of simple push–pull ethylenes in solution
Rafael R. Pappalardo, Enrique Sánchez Marcos, Manuel F. Ruiz‐Lóapez, Daniel Rinaldi and Jean‐Louis Rivail Journal of Physical Organic Chemistry 4(3) 141 (1991) https://doi.org/10.1002/poc.610040304
Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model
Jacopo Tomasi, Rosanna Bonaccorsi, Roberto Cammi and Francisco J.Olivares del Valle Journal of Molecular Structure: THEOCHEM 234 401 (1991) https://doi.org/10.1016/0166-1280(91)89026-W
MNDO and AM1 estimation of the electrostatic, induction and dispersion contributions to the solvation energy by a continuum model
Enrique Sánchez Marcos, Maria J. Capitan, Manuel Galán and Rafael R. Pappaladro Journal of Molecular Structure: THEOCHEM 210 441 (1990) https://doi.org/10.1016/0166-1280(90)80067-X
Importance of dipolar resonance structures in determining ground state charge distribution
