Results 41 to 50 of about 142 (53)

Ab initio evaluation of local effective interactions in $\alpha^\prime NaV_2O_5$

, 2000
We will present the numerical evaluation of the hopping and magnetic exchange integrals for a nearest-neighbor $t-J$ model of the quarter-filled $\alpha^\prime NaV_2O_5$ compound.
A. Carpy, A. Hardy, A. Meetsma, A. N. Vasil’ev, C. de Graaf, C. J. Calzado, D. E. Moncton, E. Apra, H. G. Von Schnering, H. Smolinski, J. Galy, J. Galy, J. M. Foster, J. Miralles, J. Miralles, J. P. Malrieu, J. P. Malrieu, J. P. Malrieu, J. W. Bray, K. Handrick, L. N. Bulaevskii, M. F. Charlot, M. Hase, M. Isobe, M. Prencipe, M. Weiden, Marie-Bernadette Lepetit, N. Ben Amor, N. W. Winter, Nicolas Suaud, P. de Loth, P. Durand, P. E. M. Siegbahn, P. Horsch, R. Broer, S. F. Boys, S. Huizinga, T. Chatterji, T. Yoshihama, V. M. García, V. M. García, V. R. Saunders, W. C. Mackrodt, W. Schnelle, Y. Fujii, Z. Barandiarán   +45 more
core   +1 more source

Thermoelectric and vibrational properties of Be₂C, BeMgC and Mg₂C using first-principles method. [PDF]

RSC Adv, 2019
Maurya V, Paliwal U, Sharma G, Joshi KB.
europepmc   +1 more source

Theoretical studies on electronic states of Rh-C60. Possibility of a room-temperature organic ferromagnet. [PDF]

Molecules, 2004
Nakano S, Kitagawa Y, Kawakami T, Okumura M, Nagao H, Yamaguchi K.   +5 more
europepmc   +1 more source

Aplicação de funcionais não locais da densidade a sólidos, superfícies e agregados [PDF]

, 2005
Doutoramento em FísicaUtiliza-se o método de Kohn-Sham da teoria dos funcionais da densidade no cálculo das energias de agregados, de superfícies e de sólidos de metais simples.
Almeida, Luís Miguel Albuquerque Amaral
core  

Application of charge density methods to a protein model compound: calculation of Coulombic intermolecular interaction energies from the experimental charge density. [PDF]

Proc Natl Acad Sci U S A, 2002
Li X, Wu G, Abramov YA, Volkov AV, Coppens P.   +4 more
europepmc   +1 more source

Molecular basis for microbial adhesion to geochemical surfaces: computer simulation of Pseudomonas aeruginosa adhesion to goethite. [PDF]

Biophys J, 2003
Shroll RM, Straatsma TP.
europepmc   +1 more source

Thermal expansion of spinel-type Si3N4 [PDF]

, 2004
A. D. Becke, A. Zerr, A. Zerr, A. Zerr, C. Bähtz, C. M. Fang, C. M. Marian, D. T. Morelli, E. Francisco, E. Soignard, F. Oba, F. Oba, G. Serghiou, H. Choe, H. He, H. He, H. T. Hintzen, I. Tanaka, J. Ihringer, J. J. Dong, J. M. Recio, J. Z. Jiang, J. Z. Jiang, J. Z. Jiang, J. Z. Jiang, K. Leinenweber, L. Gerward, M. Knapp, M. Marqués, M. P. Shemkunas, M. Schwarz, M. Zhang, N. W. Grimes, P. Mori-Sánchez, P. Mori-Sánchez, P. Mori-Sánchez, P. Piszora, R. Minikayev, S. D. Mo, T. Sato, T. Sekine, T. Sekine, T. Sekine, W. Paszkowicz, W. Y. Ching, W. Y. Ching, W. Y. Ching, W. Y. Ching   +47 more
core   +1 more source

Origin of the low compressibility in hard nitride spinels [PDF]

, 2003
A. Beltrán, A. Martín Pendás, A. Zerr, A. Zerr, A.D. Becke, D.M. Christie, D.M. Teter, E. Soignard, F. Weich, J. Dong, J. M. Recio, J. Z. Jiang, J.E. Lowther, J.M. Recio, J.Z. Jiang, J.Z. Jiang, K. Leinenweber, L. Gerward, L. Gracia, M. Marqués, M. Mattesini, M.L. Cohen, P. Mori-Sánchez, P. Mori-Sánchez, P. Vinet, R.J. Hill, R.M. Hazen, S. Vepřek, S.D. Mo, T. Sekine, W.Y. Ching   +30 more
core   +3 more sources

Experimental and theoretical study of the MgO/Ag(0 0 1) interface [PDF]

, 2002
Sgroi, M
core   +1 more source

An experimental (120 K) and theoretical electron density study of KMnO4 and KClO4 [PDF]

, 2004
Bianchi, R., Cargnoni, F., Gervasio, Giuliana, Marabello, Domenica   +3 more
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