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Why Density Functionals Should Not Be Judged Primarily by Atomization Energies.
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- Periodica Polytechnica: Chemical Engineering, 2016, v. 60, n. 1, p. 2, doi. 10.3311/PPch.8356
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Vibrational analysis of TeCl<sub>4</sub>. II. A Hartree-Fock, MP2, and density functional study.
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- International Journal of Quantum Chemistry, 1997, v. 65, n. 5, p. 817, doi. 10.1002/(SICI)1097-461X(1997)65:5<817::AID-QUA46>3.0.CO;2-U
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Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of Serine Diamide.
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- Chemistry - A European Journal, 2002, v. 8, n. 20, p. 4718, doi. 10.1002/1521-3765(20021018)8:20<4718::AID-CHEM4718>3.0.CO;2-S
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Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
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- Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 241, doi. 10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C
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Comparison of ab initio and density functional methods for vibrational analysis of TeCl<sub>4</sub>.
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- Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 308, doi. 10.1002/(SICI)1096-987X(199802)19:3<308::AID-JCC5>3.0.CO;2-X
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Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals.
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- Journal of Computational Chemistry, 1998, v. 19, n. 1, p. 38, doi. 10.1002/(SICI)1096-987X(19980115)19:1<38::AID-JCC3>3.0.CO;2-#
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Simple tests for density functional methods.
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- Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1534, doi. 10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K
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Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol.
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- Journal of Computational Chemistry, 1996, v. 17, n. 16, p. 1804, doi. 10.1002/(SICI)1096-987X(199612)17:16<1804::AID-JCC2>3.0.CO;2-R
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The structure of 1-chlorosilatrane: An ab initio molecular orbital and a density functional theory study.
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- Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 767, doi. 10.1002/(SICI)1096-987X(199605)17:7<767::AID-JCC2>3.0.CO;2-Q
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Structure of disiloxane: A semiempirical and Post-Hartree-Fock study.
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- Journal of Computational Chemistry, 1994, v. 15, n. 9, p. 925, doi. 10.1002/jcc.540150903
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- Article
Hydroxyl orientations in cellobiose and other polyhydroxyl compounds: modeling versus experiment.
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- Cellulose, 2011, v. 18, n. 4, p. 897, doi. 10.1007/s10570-011-9539-6
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Energies of organic molecules and atoms in density functional theory.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 506, doi. 10.1002/qua.20305
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- Article