Molecules

Listing items with Subject "Molecules"

41 items found

Showing titles from 0 to 25:

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2008 May Aromaticitat molecular: una recerca d鈥櫭▁it amb gust d鈥橴dG Universitat de Girona. Servei de Publicacions
doc icon DUGiDocs 2005 Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Torrent Sucarrat, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Sol脿 i Puig, Miquel
out url icon Recercat Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Torrent Sucarrat, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Sol脿 i Puig, Miquel
doc icon DUGiDocs 2004 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Sol脿 i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Sol脿 i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 1996 A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Sol脿 i Puig, Miquel ; Mestres i L贸pez, Jordi ; Carb贸-Dorca, Ramon ; Duran i Portas, Miquel
out url icon Recercat A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Sol脿 i Puig, Miquel ; Mestres i L贸pez, Jordi ; Carb贸-Dorca, Ramon ; Duran i Portas, Miquel
doc icon DUGiDocs 1993 A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration Mart铆, Josep ; Bishop, David M.
out url icon Recercat A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration Mart铆, Josep ; Bishop, David M.
doc icon DUGiDocs 2000 Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Beno卯t ; Kirtman, Bernard
out url icon Recercat Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Beno卯t ; Kirtman, Bernard
doc icon DUGiDocs 2006 July 7 Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity Matito i Gras, Eduard
out url icon Recercat Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity Matito i Gras, Eduard
doc icon DUGiDocs 2007 June Dreta i esquerra: les mol猫cules quirals Sol脿 i Puig, Miquel ; Duran i Portas, Miquel
doc icon DUGiDocs 1996 How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon i Rabasseda, S铆lvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon i Rabasseda, S铆lvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
doc icon DUGiDocs 2002 Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties Torrent Sucarrat, Miquel ; Sol脿 i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties Torrent Sucarrat, Miquel ; Sol脿 i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 1998 July 24 Interaccions moleculars: correcci贸 de l鈥檈rror de superposici贸 de base i propietat de les funcions flotants Simon i Rabasseda, S铆lvia
out url icon Recercat Interaccions moleculars: correcci贸 de l鈥檈rror de superposici贸 de base i propietat de les funcions flotants Simon i Rabasseda, S铆lvia
doc icon DUGiDocs 2008 Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem Asturiol Bofill, David ; Duran i Portas, Miquel ; Salvador Sedano, Pedro
out url icon Recercat Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: A solution to the problem Asturiol Bofill, David ; Duran i Portas, Miquel ; Salvador Sedano, Pedro
out url icon Recercat Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model Jensen, L. ; Swart, Marcel ; Van Duijnen, Piet th.
doc icon DUGiDocs 2005 Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model Jensen, L. ; Swart, Marcel ; Duijnen, Petrus Theodorus van鈥
out url icon Recercat 2018 June 1 Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model
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