검색결과 : 22건
| No. | Article |
|---|---|
| 1 |
Vibrational Properties of Bulk Boric Acid 2A and 3T Polymorphs and Their Two-Dimensional Layers: Measurements and Density Functional Theory Calculations da Silva MB, Santos RCR, Freire PTC, Caetano EWS, Freire VN Journal of Physical Chemistry A, 122(5), 1312, 2018 |
| 2 |
Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs alpha-, beta-, and gamma-(BOH)(3)O-3 within a Density Functional Theory Framework da Silva MB, Santos RCR, Hernandez JSR, Caetano EWS, Freire VN Journal of Physical Chemistry A, 122(38), 7628, 2018 |
| 3 |
DFT Calculations with van der Waals Interactions of Hydrated Calcium Carbonate Crystals CaCO3 center dot(H2O, 6H(2)O): Structural, Electronic, Optical, and Vibrational Properties Costa SN, Freire VN, Caetano EWS, Maia FF, Barboza CA, Fulco UL, Albuquerque EL Journal of Physical Chemistry A, 120(28), 5752, 2016 |
| 4 |
Elucidating the high-k insulator alpha-Al2O3 direct/indirect energy band gap type through density functional theory computations Santos RCR, Longhinotti E, Freire VN, Reimberg RB, Caetano EWS Chemical Physics Letters, 637, 172, 2015 |
| 5 |
Vibrational Spectroscopy and Phonon-Related Properties of the (L)-Aspartic Acid Anhydrous Monoclinic Crystal Silva AM, Costa SN, Sales FAM, Freire VN, Bezerra EM, Santos RP, Fulco UL, Albuquerque EL, Caetano EWS Journal of Physical Chemistry A, 119(49), 11791, 2015 |
| 6 |
Quantum biochemistry study of the T3-785 tropocollagen triple-helical structure Rodrigues CRF, Oliveira JIN, Fulco UL, Albuquerque EL, Moura RM, Caetano EWS, Freire VN Chemical Physics Letters, 559, 88, 2013 |
| 7 |
A comparative density functional theory study of electronic structure and optical properties of gamma-aminobutyric acid and its cocrystals with oxalic and benzoic acid da Silva JG, Freire VN, Caetano EWS, Ladeira LO, Fulco UL, Albuquerque EL Chemical Physics Letters, 587, 20, 2013 |
| 8 |
Electronic specific heat of an alpha(3)-helical polypeptide and its biochemical variants Mendes GA, Albuquerque EL, Fulco UL, Bezerril LM, Caetano EWS, Freire VN Chemical Physics Letters, 542, 123, 2012 |
| 9 |
Inactivation of Ovine Cyclooxygenase-1 by Bromoaspirin and Aspirin: A Quantum Chemistry Description Barroso-Neto IL, Marques JPC, da Costa RF, Caetano EWS, Cavada BS, Gottfried C, Freire VN Journal of Physical Chemistry B, 116(10), 3270, 2012 |
| 10 |
Monoclinic and orthorhombic cysteine crystals are small gap insulators Candido JR, Sales FAM, Costa SN, de Lima-Neto P, Azevedo DL, Caetano EWS, Albuquerque EL, Freire VN Chemical Physics Letters, 512(4-6), 208, 2011 |