AAAAAA

   
Results: 1-25 | 26-35
Results: 1-25/35
INTERACTION OF CO AND NO WITH PDCU(111) SURFACES
Authors: ILLAS F LOPEZ N RICART JM CLOTET A
Citation: F. Illas et al., INTERACTION OF CO AND NO WITH PDCU(111) SURFACES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(41), 1998, pp. 8017-8023
STUDY OF THE HETEROMETALLIC BOND NATURE IN PDCU(111) SURFACES
Authors: FERNANDEZGARCIA M CONESA JC CLOTET A RICART JM LOPEZ N ILLAS F
Citation: M. Fernandezgarcia et al., STUDY OF THE HETEROMETALLIC BOND NATURE IN PDCU(111) SURFACES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(1), 1998, pp. 141-147
UNTITLED - PREFACE
Authors: ILLAS F BAGUS PS RICART JM
Citation: F. Illas et al., UNTITLED - PREFACE, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 1-2
CHARGE DISPLACEMENT ANALYSIS - A NEW GENERAL-METHOD TO ESTIMATE ATOMIC CHARGES IN MOLECULES AND CLUSTERS
Authors: BAGUS PS CLOTET A CURULLA D ILLAS F RICART JM
Citation: Ps. Bagus et al., CHARGE DISPLACEMENT ANALYSIS - A NEW GENERAL-METHOD TO ESTIMATE ATOMIC CHARGES IN MOLECULES AND CLUSTERS, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 3-10
DENSITY-FUNCTIONAL STUDY OF ATOMIC NITROGEN AND OXYGEN-CHEMISORPTION ON MODEL CLUSTERS SIMULATING THE CU(100) AND AG(100) SURFACES
Authors: TORRAS J TOSCANO M RICART JM RUSSO N
Citation: J. Torras et al., DENSITY-FUNCTIONAL STUDY OF ATOMIC NITROGEN AND OXYGEN-CHEMISORPTION ON MODEL CLUSTERS SIMULATING THE CU(100) AND AG(100) SURFACES, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 387-392
BONDING OF ATOMIC S TO PT(111) FROM AB-INITIO EXPLICITLY CORRELATED CLUSTER MODEL WAVE-FUNCTIONS
Authors: ILLAS F RICART JM CLOTET A
Citation: F. Illas et al., BONDING OF ATOMIC S TO PT(111) FROM AB-INITIO EXPLICITLY CORRELATED CLUSTER MODEL WAVE-FUNCTIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(50), 1997, pp. 9732-9737
ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE (VOL 52, PG 2381, 1995)
Authors: RICART JM DOVESI R ROETTI C SAUNDERS VR
Citation: Jm. Ricart et al., ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE (VOL 52, PG 2381, 1995), Physical review. B, Condensed matter, 55(23), 1997, pp. 15942-15942
AB-INITIO CLUSTER MODEL STUDY OF GEOMETRY AND BONDING CHARACTER OF ATOMIC NITROGEN CHEMISORBED ON THE CU(100) AND AG(100) SURFACES
Authors: RICART JM TORRAS J RUBIO J ILLAS F
Citation: Jm. Ricart et al., AB-INITIO CLUSTER MODEL STUDY OF GEOMETRY AND BONDING CHARACTER OF ATOMIC NITROGEN CHEMISORBED ON THE CU(100) AND AG(100) SURFACES, Surface science, 374(1-3), 1997, pp. 31-43
CLUSTER MODEL STUDY OF THE CHEMISORPTION OF ATOMIC CARBON ON SI(100) SURFACES
Authors: TORRAS J RICART JM VILARRUBIAS P FRAXEDAS J
Citation: J. Torras et al., CLUSTER MODEL STUDY OF THE CHEMISORPTION OF ATOMIC CARBON ON SI(100) SURFACES, Journal of crystal growth, 172(1-2), 1997, pp. 106-114
THE INTERPRETATION OF X-RAY PHOTOELECTRON-SPECTRA OF PYROLIZED S-CONTAINING CARBONACEOUS MATERIALS
Authors: CASANOVAS J RICART JM ILLAS F JIMENEZMATEOS JM
Citation: J. Casanovas et al., THE INTERPRETATION OF X-RAY PHOTOELECTRON-SPECTRA OF PYROLIZED S-CONTAINING CARBONACEOUS MATERIALS, Fuel, 76(14-15), 1997, pp. 1347-1352
CONSEQUENCES OF CHEMICAL BONDING ON THE ADIABATICITY OF GAS-SURFACE REACTIONS
Authors: ILLAS F RUBIO J SOUSA C POVILL A ZURITA S FERNANDEZGARCIA M RICART JM CLOTET A CASANOVAS J
Citation: F. Illas et al., CONSEQUENCES OF CHEMICAL BONDING ON THE ADIABATICITY OF GAS-SURFACE REACTIONS, Journal of molecular structure. Theochem, 371, 1996, pp. 257-267
COMPUTATIONAL STUDY OF THE CONFORMATIONAL PROFILES OF MODEL BIS-CYSTINE CYCLIC-PEPTIDES
Authors: FERNANDEZ Y RICART JM PEREZ JJ
Citation: Y. Fernandez et al., COMPUTATIONAL STUDY OF THE CONFORMATIONAL PROFILES OF MODEL BIS-CYSTINE CYCLIC-PEPTIDES, International journal of biological macromolecules, 18(4), 1996, pp. 263-274
PHYSICAL-MECHANISMS RESPONSIBLE FOR CORE-LEVEL SHIFTS OF ALKALI-METALS ADSORBED ON SI(111)
Authors: CLOTET A RICART JM ILLAS F
Citation: A. Clotet et al., PHYSICAL-MECHANISMS RESPONSIBLE FOR CORE-LEVEL SHIFTS OF ALKALI-METALS ADSORBED ON SI(111), Surface science, 364(1), 1996, pp. 89-98
THE IMPORTANCE OF CORRELATION-EFFECTS ON THE BONDING OF ATOMIC OXYGENON PT(111)
Authors: ILLAS F RUBIO J RICART JM PACCHIONI G
Citation: F. Illas et al., THE IMPORTANCE OF CORRELATION-EFFECTS ON THE BONDING OF ATOMIC OXYGENON PT(111), The Journal of chemical physics, 105(16), 1996, pp. 7192-7199
GEOMETRY, VIBRATIONAL FREQUENCIES AND BONDING MECHANISM OF NO ADSORBED ON CU(111)
Authors: ILLAS F RICART JM FERNANDEZGARCIA M
Citation: F. Illas et al., GEOMETRY, VIBRATIONAL FREQUENCIES AND BONDING MECHANISM OF NO ADSORBED ON CU(111), The Journal of chemical physics, 104(14), 1996, pp. 5647-5656
ORIGIN OF THE LARGE N IS BINDING-ENERGY IN X-RAY PHOTOELECTRON-SPECTRA OF CALCINED CARBONACEOUS MATERIALS
Authors: CASANOVAS J RICART JM RUBIO J ILLAS F JIMENEZMATEOS JM
Citation: J. Casanovas et al., ORIGIN OF THE LARGE N IS BINDING-ENERGY IN X-RAY PHOTOELECTRON-SPECTRA OF CALCINED CARBONACEOUS MATERIALS, Journal of the American Chemical Society, 118(34), 1996, pp. 8071-8076
SUPEREXCHANGE INTERACTION IN K2NIF4 - AN AB-INITIO HARTREE-FOCK STUDY
Authors: DOVESI R RICART JM SAUNDERS VR ORLANDO R
Citation: R. Dovesi et al., SUPEREXCHANGE INTERACTION IN K2NIF4 - AN AB-INITIO HARTREE-FOCK STUDY, Journal of physics. Condensed matter, 7(41), 1995, pp. 7997-8007
ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE
Authors: RICART JM DOVESI R ROETTI C SAUNDERS VR
Citation: Jm. Ricart et al., ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE, Physical review. B, Condensed matter, 52(4), 1995, pp. 2381-2389
PERFORMANCE OF CORRELATION FUNCTIONALS IN AB-INITIO CHEMISORPTION CLUSTER-MODEL CALCULATIONS - ALKALI-METALS ON SI(111)
Authors: CLOTET A RICART JM RUBIO J ILLAS F SANFABIAN E MOSCARDO F
Citation: A. Clotet et al., PERFORMANCE OF CORRELATION FUNCTIONALS IN AB-INITIO CHEMISORPTION CLUSTER-MODEL CALCULATIONS - ALKALI-METALS ON SI(111), Physical review. B, Condensed matter, 52(16), 1995, pp. 11998-12005
NATURE OF BONDING OF ALKALI-METALS TO SI(111)
Authors: CLOTET A RICART JM RUBIO J ILLAS F
Citation: A. Clotet et al., NATURE OF BONDING OF ALKALI-METALS TO SI(111), Physical review. B, Condensed matter, 51(3), 1995, pp. 1581-1592
ON MODELING THE INTERACTION OF CO ON THE MGO(100) SURFACE
Authors: MEJIAS JA MARQUEZ AM SANZ JF FERNANDEZGARCIA M RICART JM SOUSA C ILLAS F
Citation: Ja. Mejias et al., ON MODELING THE INTERACTION OF CO ON THE MGO(100) SURFACE, Surface science, 327(1-2), 1995, pp. 59-73
THEORETICAL EVIDENCE FOR THE EXISTENCE OF EXCITONS IN MGO
Authors: SOUSA C ILLAS F RICART JM BAGUS PS
Citation: C. Sousa et al., THEORETICAL EVIDENCE FOR THE EXISTENCE OF EXCITONS IN MGO, Chemical physics letters, 239(4-6), 1995, pp. 263-266
VALENCE-BOND READING OF AB-INITIO MOLECULAR-ORBITAL CLUSTER MODEL WAVE-FUNCTIONS - THE NATURE OF CHEMICAL-BOND IN CORUNDUM
Authors: CLOTET A RICART JM SOUSA C ILLAS F
Citation: A. Clotet et al., VALENCE-BOND READING OF AB-INITIO MOLECULAR-ORBITAL CLUSTER MODEL WAVE-FUNCTIONS - THE NATURE OF CHEMICAL-BOND IN CORUNDUM, Journal of electron spectroscopy and related phenomena, 69(1), 1994, pp. 65-71
CHEMISORPTION OF ALUMINUM AND CHLORINE ON THE SI(111) SURFACE - AN AB-INITIO STUDY OF THE NATURE OF THE INTERACTION
Authors: BO C MAESTRE JM POBLET JM RICART JM
Citation: C. Bo et al., CHEMISORPTION OF ALUMINUM AND CHLORINE ON THE SI(111) SURFACE - AN AB-INITIO STUDY OF THE NATURE OF THE INTERACTION, Chemical physics, 181(1-2), 1994, pp. 63-71
A THEORETICAL-STUDY OF THE ADSORPTION AND REACTION OF SO2 AT SURFACE AND STEP SITES OF THE MGO(100) SURFACE
Authors: PACCHIONI G CLOTET A RICART JM
Citation: G. Pacchioni et al., A THEORETICAL-STUDY OF THE ADSORPTION AND REACTION OF SO2 AT SURFACE AND STEP SITES OF THE MGO(100) SURFACE, Surface science, 315(3), 1994, pp. 337-350
Risultati: 1-25 | 26-35