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51

Computer generation of symmetry-adapted molecular orbitals

Piercarlo Fantucci, Gianfranco Pacchioni, Stefano Polezzo, Jaime Fernandez-Rico

Journal:

Computers & Chemistry

Year:

1981

Language:

english

File:

PDF, 477 KB

english, 1981

52

Comment on the possibility of the CO chemisorption on alkali metal surface

V. Bonačić-Koutecký, P. Fantucci, J. Kendrick, H.-O. Beckmann, J. Koutecký

Journal:

Surface Science Letters

Year:

1986

Language:

english

File:

PDF, 266 KB

english, 1986

53

An ab initio CI study on the possibility of the CO chemisorption on alkali metal surfaces: Interaction of the CO molecule with a Li atom and with Li5 clusters modelling the chemisorption sites at the (100) surface of the bcc and fcc Li lattice

J. Koutecký, U. Hanke, P. Fantucci, V. Bonačić-Koutecký, D. Papierowska-Kaminski

Journal:

Surface Science Letters

Year:

1986

Language:

english

File:

PDF, 50 KB

english, 1986

54

The electronic structure of small metallic clusters. Part I: ab initio calculations of small lithium clusters, Lin, of increasing nuclearity (2 ⩽ n ⩽ 9)

P. Fantucci, P. Balzarini

Journal:

Journal of Molecular Catalysis

Year:

1978

Language:

english

File:

PDF, 823 KB

english, 1978

55

The electronic structure of small metallic clusters. Part III. AB initio calculations of the interaction of atomic hydrogen with small Lin (n = 3, 4, 5) clusters

Piercarlo Fantucci, Gianfranco Pacchioni, Jaime Fernandez-Rico

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 465 KB

english, 1981

56

The electronic structure of small metallic clusters. Part II. Pseudopotential calculations of lithium clusters, Lin, of increasing nuclearity (8 ⩽ n ⩽ 32)

Gianfranco Pacchioni, Peircarlo Fantucci

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 548 KB

english, 1981

57

The electronic structure of small metallic clusters. Part IV: Ab initio calculations of the potential energy surfaces for the interaction of molecular hydrogen with small Lin (n = 3, 4, 5) clusters

Piercarlo Fantucci, Glanfranco Pacchioni, Renato Ugo, Jaime Fernandez-Rico

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 948 KB

english, 1981

58

The electronic structure of small metallic clusters Part V: A SCF  CI calculation of the interaction of molecular hydrogen with a Li4 cluster

Piercarlo Fantucci, Gianfranco Pacchioni

Journal:

Journal of Molecular Catalysis

Year:

1981

Language:

english

File:

PDF, 612 KB

english, 1981

59

Theoretical study of the reactivity of (PPh3)2Pt(η2-O2) with acids

Piercarlo Fantucci, Simona Lolli

Journal:

Journal of Molecular Catalysis

Year:

1993

Language:

english

File:

PDF, 604 KB

english, 1993

60

Flexibility and enzymatic cold-adaptation: A comparative molecular dynamics investigation of the elastase family

Elena Papaleo, Laura Riccardi, Chiara Villa, Piercarlo Fantucci, Luca De Gioia

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2006

Language:

english

File:

PDF, 796 KB

english, 2006

61

Relation between coordination geometry and stereoelectronic properties in DFT models of the CO-inhibited [FeFe]-hydrogenase cofactor

Claudio Greco, Maurizio Bruschi, Piercarlo Fantucci, Luca De Gioia

Journal:

Journal of Organometallic Chemistry

Year:

2009

Language:

english

File:

PDF, 638 KB

english, 2009

62

Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li8 cluster

D. Reichardt, V. Bonačić-Koutecký, P. Fantucci, J. Jellinek

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 773 KB

english, 1997

63

Ab initio Monte Carlo: application to Li8

Julius Jellinek, Sudha Srinivas, Piercarlo Fantucci

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 248 KB

english, 1998

64

Spectral study of ascorbate oxidase

Luigi Casella, Piercarlo Fantucci, Michele Gullotti, Augusto Marchesini

Journal:

Inorganica Chimica Acta

Year:

1984

Language:

english

File:

PDF, 585 KB

english, 1984

65

The electronic structure and Mössbauer spectra of Iron(II)Phthalocyanine complexes as a studied by semiempirical MOLCAO calculations

V. Valenti, P. Fantucci, F. Cariati, G. Micera, M. Petrera, N. Burriesci

Journal:

Inorganica Chimica Acta

Year:

1988

Language:

english

File:

PDF, 772 KB

english, 1988

66

Spectral study of ascorbate oxidase

Luigi Casella, Piercarlo Fantucci, Michele Gullotti, Augusto Marchesini

Journal:

Inorganica Chimica Acta

Year:

1983

Language:

english

File:

PDF, 108 KB

english, 1983

67

Spin density distribution in some paramagnetic metallocene and bis-benzene complexes of the first transition series

P. Fantucci, P. Balzarini, V. Valenti

Journal:

Inorganica Chimica Acta

Year:

1977

Language:

english

File:

PDF, 654 KB

english, 1977

68

A critical evaluation of EFISH and THG non-linear optical responses of asymmetrically substituted meso-tetraphenyl porphyrins and their metal complexes

Maddalena Pizzotti, Renato Ugo, Elisabetta Annoni, Silvio Quici, Isabelle Ledoux-Rak, Giuseppe Zerbi, Mirella Del Zoppo, PierCarlo Fantucci, Ivana Invernizzi

Journal:

Inorganica Chimica Acta

Year:

2002

Language:

english

File:

PDF, 242 KB

english, 2002

69

Chelate organometallic compounds of nickel(II), palladium(II) and platinum(II) derived from N,N-dialkyl- benzylamines

G. Longoni, P. Fantucci, P. Chini, F. Canziani

Journal:

Journal of Organometallic Chemistry

Year:

1972

Language:

english

File:

PDF, 1000 KB

english, 1972

70

Hydrogen tautomerism in a rhenium cluster compound

Journal:

Journal of Organometallic Chemistry

Year:

1976

Language:

english

File:

PDF, 325 KB

english, 1976

71

The electronic structure of carbonyl metal clusters : I. An INDO investigation of mono-, di- and trinuclear nickel complexes

Gianfranco Pacchioni, Piercarlo Fantucci, Venanzio Valenti

Journal:

Journal of Organometallic Chemistry

Year:

1982

Language:

english

File:

PDF, 1.39 MB

english, 1982

72

The electronic structure of isocyanide ligands and the spectroscopic behaviour of MnII octahedral complexes

P. Fantucci, L. Naldini, F. Cariati, V. Valenti, C. Bussetto, L.S.R. Snam Progetti

Journal:

Journal of Organometallic Chemistry

Year:

1974

Language:

english

File:

PDF, 1003 KB

english, 1974

73

Density Functional Theory investigation of guanosine triphosphate models: Catalytic role of Mg2+ ions in phosphate ester hydrolysis

Elena Franzini, Piercarlo Fantucci, Luca De Gioia

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2003

Language:

english

File:

PDF, 220 KB

english, 2003

74

Tailoring transition metal complexes for non linear optics applications: A theoretical investigation of the electronic structure of M(CO)xClyL complexes (M = Cr, W, Re, Ru, Os, Rh, Ir; L = Pyz, PyzBF3, BPE, BPEBF3)

Maurizio Bruschi, Piercarlo Fantucci, Maddalena Pizzotti, Cristina Rovizzi

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2003

Language:

english

File:

PDF, 431 KB

english, 2003

75

DFT investigation of copper–peptide complexes related to the octarepeat domain of the prion protein

Elena Franzini, Luca De Gioia, Piercarlo Fantucci, Giuseppe Zampella, Vlasta Bonačić-Koutecký

Journal:

Inorganic Chemistry Communications

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

76

Forced unbinding of GPR17 ligands from wild type and R255I mutant receptor models through a computational approach

Chiara Parravicini, Maria P Abbracchio, Piercarlo Fantucci, Graziella Ranghino

Journal:

BMC Structural Biology

Year:

2010

Language:

english

File:

PDF, 4.03 MB

english, 2010

77

Computational and experimental approaches for assessing the interactions between the model calycin β-lactoglobulin and two antibacterial fluoroquinolones

Ivano Eberini, Piercarlo Fantucci, Alessandro Guerini Rocco, Elisabetta Gianazza, Lara Galluccio, Daniela Maggioni, Ilaria Dal Ben, Monica Galliano, Rosalba Mazzitello, Noura Gaiji, Tiziana Beringhell

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2006

Language:

english

File:

PDF, 562 KB

english, 2006

78

Theoretical INDO Investigation of the Electronic Structure of Aluminium Clusters

P. Fantucci, G. Pacchioni

Journal:

physica status solidi (b)

Year:

1989

Language:

english

File:

PDF, 756 KB

english, 1989

79

Fast generation of broken-symmetry states in a large system including multiple iron–sulfur assemblies: Investigation of QM/MM energies, clusters charges, and spin populations

Claudio Greco, Piercarlo Fantucci, Ulf Ryde, Luca de Gioia

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 315 KB

english, 2011

80

Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis

Piercarlo Fantucci, Stefano Polezzo, Laura Trombetta

Journal:

International Journal of Quantum Chemistry

Year:

1981

Language:

english

File:

PDF, 347 KB

english, 1981

81

Direct minimization of the energy in density functional theory

Piercarlo Fantucci, Stefano Polezzo

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 491 KB

english, 1994

82

Introduction to the 1993 como meeting

P. Fantucci, N. Russo

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 98 KB

english, 1994

83

Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives

Piercarlo Fantucci, Tiziana Marino, Nino Russo, Anna Maria Villa

Journal:

Journal of Computer-Aided Molecular Design

Year:

1995

Language:

english

File:

PDF, 1.13 MB

english, 1995

84

Conformational behaviour and molecular similarity of some β1-adrenergic ligands

Piercarlo Fantucci, Elena Mattioli, Anna Maria Villa, Luigi Villa

Journal:

Journal of Computer-Aided Molecular Design

Year:

1992

Language:

english

File:

PDF, 1.93 MB

english, 1992

85

An approximate frozen core approach to valence only molecular calculations

S. Polezzo, P. Fantucci

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1988

Language:

english

File:

PDF, 589 KB

english, 1988

86

Molecular MC SCF calculations by direct minimization

Piercarlo Fantucci, Stefano Polezzo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 198 KB

english, 1977

87

Valence-only model potential calculations on copper hydride molecule

Piercarlo Fantucci, Stefano Polezzo, Gabriele Morosi, Venanzio Valenti

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1985

Language:

english

File:

PDF, 448 KB

english, 1985

88

Direct minimization of the energy functional in the LCAO-MO density matrix formalism

Piercarlo Fantucci, Stefane Polezzo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 359 KB

english, 1977

89

Direct minimization of the energy functional in LCAO-MO density matrix formalism

Piercarlo Fantucci, Stefano Polezzo, Maria Paola Stabilini

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 413 KB

english, 1976

90

Core-valence correlation potentials based on density functional theory. Applications to valence-electron-only calculations on Na and K diatomics

P. Fantucci, S. Polezzo, V. Bonačić-Koutecký, J. Koutecký

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1989

Language:

english

File:

PDF, 673 KB

english, 1989

91

General properties of the electronic structure of alkali metal clusters and Ia-IIa mixed clusters

P. Fantucci, V. Bonačić-Koutecký, J. Koutecký

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1989

Language:

english

File:

PDF, 734 KB

english, 1989

92

Nature of excitations in small alkali metal and other mixed clusters

V. Bonačić-Koutecký, P. Fantucci, C. Fuchs, J. Koutecký, J. Pittner

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1993

Language:

english

File:

PDF, 628 KB

english, 1993

93

ECP-CI study of electronic structure and geometry of small neutral and charged Agnclusters; Predictions and interpretation of measured properties

V. Bonačić-Koutecký, L. Češpiva, P. Fantucci, J. Koutecký

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1993

Language:

english

File:

PDF, 321 KB

english, 1993

94

Quantum molecular interpretation of absorption spectra of small alkali metal clusters

V. Bonačić-Koutecký, P. Fantucci, J. Gaus, J. Koutecký

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1991

Language:

english

File:

PDF, 603 KB

english, 1991

95

Computational approaches to shed light on molecular mechanisms in biological processes

Giorgio Moro, Laura Bonati, Maurizio Bruschi, Ugo Cosentino, Luca De Gioia, Pier Carlo Fantucci, Alessandro Pandini, Elena Papaleo, Demetrio Pitea, Gloria A. A. Saracino, Giuseppe Zampella

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 470 KB

english, 2007

96

A theoretical study of spin states in Ni-S4complexes and models of the [NiFe] hydrogenase active site

Maurizio Bruschi, Luca Gioia, Giuseppe Zampella, Markus Reiher, Piercarlo Fantucci, Matthias Stein

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 401 KB

english, 2004

97

Catechol(amine)s as probes of lactoperoxidase catalytic site structure: spectroscopic and modeling studies

R. P. Ferrari, Silvio Traversa, Luca De Gioia, Piercarlo Fantucci, Gianpaolo Suriano, Elena M. Ghibaudi

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 168 KB

english, 1999

98

Three-dimensional structure of the catalytic domain of the yeast β-(1,3)-glucan transferase Gas1: a molecular modeling investigation

Elena Papaleo, Piercarlo Fantucci, Marina Vai, Luca De Gioia

Journal:

Journal of Molecular Modeling

Year:

2006

Language:

english

File:

PDF, 1009 KB

english, 2006

99

Use of pleopod morphology to determine sexual dimorphism and maturity in hermit crabs:Isocheles sawayaias a model

Marina Zilio Fantucci, Renata Biagi, Fernando Luis Mantelatto

Journal:

Helgoland Marine Research

Year:

2009

Language:

english

File:

PDF, 370 KB

english, 2009

100

σ−π Contributions in metal-co bond: A theoretical study of RhCO and PdCO

Jaroslav Koutecký, Gianfranco Pacchioni, Piercarlo Fantucci

Journal:

Chemical Physics

Year:

1985

Language:

english

File:

PDF, 929 KB

english, 1985