AAAAAA
Results: 1-25/28
Authors:
Carvajal, A
Liu, XY
Alemany, P
Novoa, JJ
Alvarez, S
Citation: A. Carvajal et al., Ligand effects and dimer formation in dicoordinated copper(I) complexes, INT J QUANT, 86(1), 2002, pp. 100-105
Authors:
Rovira, C
Novoa, JJ
Citation: C. Rovira et Jj. Novoa, A first-principles computation of the low-energy polymorphic forms of the acetic acid crystal. A test of the atom-atom force field predictions, J PHYS CH B, 105(9), 2001, pp. 1710-1719
Authors:
Novoa, JJ
Lafuente, P
Del Sesto, RE
Miller, JS
Citation: Jj. Novoa et al., Exceptionally long (>= 2.9 angstrom) C-C bonds between [TCNE]- ions: Two-electron, four-center pi-pi* C-C bonding in pi-[TCNE](2)(2-), ANGEW CHEM, 40(13), 2001, pp. 2540
Authors:
Braga, D
Novoa, JJ
Grepioni, F
Citation: D. Braga et al., On the charge delocalisation in partially deprotonated polycarboxylic acidanions and zwitterions forming O(-)-H center dot center dot center dot O(-) interactions in the solid state, NEW J CHEM, 25(2), 2001, pp. 226-230
Authors:
McManus, GD
Rawson, JM
Feeder, N
van Duijn, J
McInnes, EJL
Novoa, JJ
Burriel, R
Palacio, F
Oliete, P
Citation: Gd. Mcmanus et al., Synthesis, crystal structures, electronic structure and magnetic behaviourof the trithiatriazapentalenyl radical, C2S3N3, J MAT CHEM, 11(8), 2001, pp. 1992-2003
Authors:
Catala, L
Le Moigne, J
Kyritsakas, N
Rey, P
Novoa, JJ
Turek, P
Citation: L. Catala et al., Towards a better understanding of the magnetic interactions within m-phenylene alpha-nitronyl imino nitroxide based biradicals, CHEM-EUR J, 7(11), 2001, pp. 2466-2480
Authors:
Alonso, PJ
Antorrena, G
Martinez, JI
Novoa, JJ
Palacio, F
Rawson, JM
Smith, JNB
Citation: Pj. Alonso et al., A CW-EPR and ESEEM spectroscopic study of the dithiadiazolyl radicals p-XC6F4CNSSN (X = CN, Br), APPL MAGN R, 20(1-2), 2001, pp. 231-247
Authors:
Deumal, M
Lafuente, P
Mota, F
Novoa, JJ
Citation: M. Deumal et al., A general study of the spin population of alpha-nitronyl nitroxide radicals: radicals with crystals presenting dominant ferro or antiferromagnetic behavior, SYNTH METAL, 122(3), 2001, pp. 477-483
Authors:
Rovira, C
Novoa, JJ
Ballone, P
Citation: C. Rovira et al., Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional study, J CHEM PHYS, 115(14), 2001, pp. 6406-6417
Authors:
Novoa, JJ
Nobeli, I
Grepioni, F
Braga, D
Citation: Jj. Novoa et al., Are all short O-H center dot center dot center dot O contacts hydrogen bonds? A quantitative look at the nature of O-H center dot center dot center dot O intermolecular hydrogen bonds, NEW J CHEM, 24(1), 2000, pp. 5-8
Authors:
Braga, D
Maini, L
Grepioni, F
Mota, F
Rovira, C
Novoa, JJ
Citation: D. Braga et al., Interanionic O(-)-H center dot center dot center dot O(-) interactions: A solid-state and computational study of the ring and chain motifs, CHEM-EUR J, 6(24), 2000, pp. 4536-4551
Authors:
Minguet, M
Amabilino, DB
Cirujeda, J
Wurst, K
Mata, I
Molins, E
Novoa, JJ
Veciana, J
Citation: M. Minguet et al., Stereochemistry of phenyl alpha-nitronyl nitroxide radicals, CHEM-EUR J, 6(13), 2000, pp. 2350-2361
Authors:
Deumal, M
Novoa, JJ
Citation: M. Deumal et Jj. Novoa, The microscopic basis of the intermolecular magnetism. An ab initio study on molecular crystals, J MOL ST-TH, 506, 2000, pp. 287-296
Authors:
Rovira, C
Novoa, JJ
Citation: C. Rovira et Jj. Novoa, A density functional study of crystalline acetic acid and its proton transfer polymorphic forms, J CHEM PHYS, 113(20), 2000, pp. 9208-9216
Authors:
Lam, BMT
Halfen, JA
Young, VG
Hagadorn, JR
Holland, PL
Lledos, A
Cucurull-Sanchez, L
Novoa, JJ
Alvarez, S
Tolman, WB
Citation: Bmt. Lam et al., Ligand macrocycle structural effects on copper-dioxygen reactivity, INORG CHEM, 39(18), 2000, pp. 4059-4072
Authors:
de Biani, FF
Ruiz, E
Cano, J
Novoa, JJ
Alvarez, S
Citation: Ff. De Biani et al., Magnetic coupling in end-to-end azido-bridged copper and nickel binuclear complexes: A theoretical study, INORG CHEM, 39(15), 2000, pp. 3221-3229
Authors:
Novoa, JJ
Mota, F
Citation: Jj. Novoa et F. Mota, The C-H center dot center dot center dot pi bonds: strength, identification, and hydrogen-bonded nature: a theoretical study, CHEM P LETT, 318(4-5), 2000, pp. 345-354
Authors:
Cirujeda, J
Vidal-Gancedo, J
Jurgens, O
Mota, F
Novoa, JJ
Rovira, C
Veciana, J
Citation: J. Cirujeda et al., Spin density distribution of a-nitronyl aminoxyl radicals from experimental and ab initio calculated ESR isotropic hyperfine coupling constants, J AM CHEM S, 122(46), 2000, pp. 11393-11405
Authors:
Lafuente, P
Novoa, JJ
Bearpark, MJ
Celani, P
Olivucci, M
Robb, MA
Citation: P. Lafuente et al., A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry, THEOR CH AC, 102(1-6), 1999, pp. 309-316
Authors:
Braga, D
Bazzi, C
Grepioni, F
Novoa, JJ
Citation: D. Braga et al., Electrostatic compression on non-covalent interactions: the case of pi stacks involving ions, NEW J CHEM, 23(6), 1999, pp. 577-579
Authors:
Novoa, JJ
Deumal, M
Lafuente, P
Robb, MA
Citation: Jj. Novoa et al., Does the McConnell-I model really work? An ab initio study of the magneticcharacter of some intermolecular contacts, MOL CRYST A, 334, 1999, pp. 1315-1324
Authors:
Deumal, M
Cirujeda, J
Veciana, J
Novoa, JJ
Citation: M. Deumal et al., Structure-magnetism relationships in alpha-nitronyl nitroxide radicals, CHEM-EUR J, 5(5), 1999, pp. 1631-1642
Authors:
Rovira, C
Novoa, JJ
Citation: C. Rovira et Jj. Novoa, Strength and directionality of the S(...)Sintermolecular interactions present in TTF-based molecular crystals. A combined statistical and ab initio study, CHEM-EUR J, 5(12), 1999, pp. 3689-3697
Authors:
Novoa, JJ
Deumal, M
Veciana, J
Citation: Jj. Novoa et al., Architecture of purely organic molecular magnets: Crystal packing rationalization of some alpha-nitronyl nitroxides using the crystal packing functional group analysis., SYNTH METAL, 103(1-3), 1999, pp. 2283-2286
Authors:
Filippini, G
Gavezzotti, A
Novoa, JJ
Citation: G. Filippini et al., Modelling the crystal structure of the 2-hydronitronylnitroxide radical (HNN): observed and computer-generated polymorphs, ACT CRYST B, 55, 1999, pp. 543-553