2013


F. Pichierri
DFT study of caesium ion complexation by cucurbit[n]urils (n=5-7)
DALTON TRANSACTIONS (2013) DOI: 10.1039/C2DT32180G


2012


F. Pichierri
Binding of molecular hydrogen to halide anions: A computational exploration of eco-friendly materials for hydrogen storage
CHEMICAL PHYSICS LETTERS 519-520 (2012) 83


H. Matsubara, F. Pichierri, K. Kurihara
Mechanism of Diffusion Slowdown in Confined Liquids
PHYSICS REVIEW LETTERS 109 (2012) 197801-5


M. Kaipio, M. Patzschke, H. Fliegl, F. Pichierri, D. Sundholm
Effect of fluorine substitution on the aromaticity of polycyclic hydrocarbons
J. PHYS. CHEM. A 116 (2012) 10257-10268


M. Shibuya, F. Pichierri, M. Tomizawa, S. Nagasawa, I. Suzuki, Y. Iwabuchi
Oxydation of nitroxyl radicals: electrochemical and computational studies
TETRAHEDRON LETTERS 53 (2012) 2070


2011


F. Pichierri
Structure and bonding in polybromide anions Br(-)(Br2)n (n=1-6)
CHEMICAL PHYSICS LETTERS 515 (2011) 116


F. Pichierri
Quantum Proteomics
arXiv:1107.5853v1 [q-bio.BM]


H. Fliegl, D. Sundholm, F. Pichierri
Aromatic Pathways in Mono- and Bisphosphorous Singly Mobius Twisted [28] and [30]Hexaphyrins
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13 (2011) 20659-20665


D. Ban et al.
Kinetics of Conformational Sampling in Ubiquitin
ANGEW. CHEM. INT. ED. 50 (2011) 11437


M. Khazaei et al.
High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon-nitride polymers and layers and their electronic properties
JOURNAL OF PHYSICS: CONDENSED MATTER 23 (2011) 405403


F. Pichierri
Theoretical study of [n]ivyanes, n=2-8
CHEMICAL PHYSICS LETTERS 511 (2011) 277


F. Pichierri
The electronic structure and dipole moment of charybdotoxin, a scorpion venom peptide with K+ channel blocking activity
COMPUTATIONAL and THEORETICAL CHEMISTRY 963 (2011) 384-393
arXiv:1005.3887v1 [q-bio.BM]


F. Pichierri
A quantum mechanical analysis of the light-harvesting complex 2 (LH2) from purple photosynthetic bacteria. Insights into the electrostatic effects of transmembrane helices
BIOSYSTEMS 103 (2011) 132-137
arXiv:1006.4911v1 [q-bio.BM]


L. Holland, W.-Z. Shen, P. von Grebe, P.J. Sanz Miguel, F. Pichierri, A. Springer, C.A. Shalley, B. Lippert
A neutral Pt3 stack unsupported by any bridging ligand
DALTON TRANSACTIONS 40 (2011) 5159-5161


H. Matsubara, F. Pichierri, K. Kurihara
Unraveling the properties of octamethylcyclotetrasiloxane under nanoscale confinement: Atomistic view of the liquidlike state from molecular dynamics simulation
JOURNAL OF CHEMICAL PHYSICS 134 (2011) 044536


2010


C. Songkram, K. Ohta, K. Yamaguchi, F. Pichierri, Y. Endo
Conformational Control of Benzyl-o-carboranylbenzene Derivatives and Molecular Encapsulation of Acetone in the Dynamically Formed Space of 1,3,5-Tris(2-benzyl-o-carboran-1-yl)benzene
INORGANIC CHEMISTRY 49 (2010) 11174-11183


S. Taubert, D. Sundholm, F. Pichierri
Magnetically Induced Currents in [n]Cycloparaphenylenes, n=6-11
JOURNAL OF ORGANIC CHEMISTRY 75 (2010) 5867-5874


F. Pichierri
Macrodipoles of Potassium and Chloride Ion Channels as Revealed by Electronic Structure Calculations
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM) 950 (2010) 79-82
arXiv:0912.2141v1 [q-bio.BM]


H. Fliegl, D. Sundholm, S. Taubert, F. Pichierri
Aromatic pathways in twisted hexaphyrins
J. PHYS. CHEM. A 114 (2010) 7153-7161


F. Pichierri
Theoretical characterization of the sulfilimine bond: double or single?
CHEMICAL PHYSICS LETTERS 487 (2010) 315-319


H. Matsubara, F. Pichierri, K. Kurihara
Design of a versatile force field for the large-scale molecular simulation of solid and liquid OMCTS
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6 (2010) 1334-1340


D. Sundholm, S. Taubert, F. Pichierri
Calculation of absorption and emission spectra of [n]cycloparaphenylenes: the reason for the large Stokes shift
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12 (2010) 2751-2757


2009


F. Pichierri
Macrodipoles of Potassium and Chloride Ion Channels as Revealed by Electronic Structure Calculations
arXiv:0912.2141v1 [q-bio.BM]


S. Taubert, D. Sundholm, F. Pichierri
Magnetically Induced Currents in Bianthraquinodimethane-stabilized Moebius and Huckel [16]annulenes
JOURNAL OF ORGANIC CHEMISTRY 74 (2009) 6495-6502


F. Pichierri, V. Kumar
Geometries and electronic structures of phosphorous-doped silicon fullerenes: A DFT study
JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM) 900 (2009) 71-76


V. Galasso, F. Pichierri
Probing the Molecular and Electronic Structure of Norhipposudoric and Hipposudoric Acids from the Red Sweat of Hippopotamus amphibius: A DFT Investigation
JOURNAL OF PHYSICAL CHEMISTRY A 113 (2009) 2534-2543


2008


F. Pichierri
Effect of fluorine substitution in calix[4]pyrrole: A DFT study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 870 (2008) 36-42


F. Pichierri
Geometries and Electronic Structures of Alkaline Earth Auride Clusters, Au4M(M = Mg, Ca, Sr, Ba)
MATERIALS TRANSACTIONS 49 (2008) 2437-2440


S.U. Lee, M. Khazaei, F. Pichierri, Y. Kawazoe
Electron transport through carbon nanotube intramolecular heterojunctions with peptide linkages
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 10 (2008) 5225-5231


F. Pichierri
Molecular structure of the octatetranyl anion, C8H-: A computational study
JOURNAL OF PHYSICAL CHEMISTRY A 112 (2008) 7717-7722


J. Igarashi, M. Murase, A. Iizuka, F. Pichierri, M. Martinkova, T. Shimizu
Elucidation of the heme binding site of heme-regulated eukaryotic initiation factor 2 alpha kinase and the role of the regulatory motif in heme sensing by spectroscopic and catalytic studies of mutant proteins
JOURNAL OF BIOLOGICAL CHEMISTRY 283 (2008) 18782-18791


A. Alberti, V. Galasso, B. Kovac, A. Modelli, F. Pichierri
Probing the molecular and electronic structure of capsaicin: A spectroscopic and quantum mechanical study
JOURNAL OF PHYSICAL CHEMISTRY A 112 (2008) 5700-5711


M. Khazaei, S.U. Lee, F. Pichierri, Y. Kawazoe
Designing nanogadgets by interconnecting carbon nanotubes with zinc layers
ACS NANO 2 (2008) 939-943


F. Pichierri
Coupled cluster study of the phenyl-acetylide anion
CHEMICAL PHYSICS LETTERS 454 (2008) 404-408


V. Galasso, B. Kovac, A. Modelli, M.F. Ottaviani, F. Pichierri
Spectroscopic and theoretical study of the electronic structure of curcumin and related fragment molecules
JOURNAL OF PHYSICAL CHEMISTRY A 112 (2008) 2331-2338


2007


K. Ohta, H. Yamazaki, F. Pichierri, M. Kawahata, K. Yamaguchi, Y. Endo
Solid-state supramolecular array through cooperative pi-pi interactions of 1-(2-methoxyphenyl)-o-carborane
TETRAHEDRON 63 (2007) 12160-12165


M. Yamaki, K. Hoki, T. Teranishi, W.C. Chung, F. Pichierri, H. Kono, Y. Fujimura
Theoretical design of an aromatic hydrocarbon rotor driven by a circularly polarized electric field
JOURNAL OF PHYSICAL CHEMISTRY A 111 (2007) 9374-9378


F. Pichierri, M. Khazaei, Y. Kawazoe
Quantum-chemical design of covalent linkages for interconnecting carbon nanotubes
MATERIALS TRANSACTIONS 48 (2007) 2148-2151


M. Khazaei, S.U. Lee, F. Pichierri, Y. Kawazoe
Computational design of a rectifying diode made by interconnecting carbon nanotubes with peptide linkages
JOURNAL OF PHYSICAL CHEMISTRY C 111 (2007) 12175-12180


K. Ohta, H. Yamazaki, M. Kawahata, K. Yamaguchi, F. Pichierri, Y. Endo
Proton-driven conformational change in a 2-aryl-p-carborane constrained by an intramolecular C-H:O hydrogen bond
TETRAHEDRON LETTERS 48 (2007) 5231-5234


F. Pichierri, V. GalassoV
DFT study of conformational and spectroscopic properties of yatakemycin
JOURNAL OF PHYSICAL CHEMISTRY A 111 (2007) 5898-5906


F. Pichierri
Signal-transducing Proteins for nanoelctronics
ANNALS OF THE NEW YORK ACADEMY OF SCIENCES 1093 (2006) 98-107


F. Pichierri
Polyhedral heteroborane clusters for nanotechnology
In: MOLECULAR BUILDING BLOCKS FOR NANOTECHNOLOGY: FROM DIAMONDOIDS TO NANOSCALE MATERIALS AND APPLICATIONS
TOPICS IN APPLIED PHYSICS 109 (2007) 256-274


K. Ohta, T. Goto, H. Yamazaki, F. Pichierri, Y. Endo
Facile and efficient synthesis of C-hydroxycarboranes and C,C'-dihydroxycarboranes INORGANIC CHEMISTRY 46 (2007) 3966-3970


F. Pichierri, Y. Yamamoto
Mechanism and chemoselectivity of the Pd(II)-catalyzed allylation of aldehydes: A density functional theory study
JOURNAL OF ORGANIC CHEMISTRY 72 (2007) 861-869


2006


V. Galasso, F. Asaro, F. Berti, B. Pergolese, B. Kovac, F. Pichierri
On the molecular and electronic structure of matrine-type alkaloids
CHEMICAL PHYSICS 330 (2006) 457-468


F. Pichierri
Theoretical study of subporphyrins
CHEMICAL PHYSICS LETTERS 426 (2006) 410-414


F. Pichierri
DFT study of cucurbit[n]uril, n=5-10
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 765 (2006) 151-152


A. Frontera, D. Quinonero, C. Garau, P.M. Deya, F. Pichierri
Affinity of ferrocene and (1,1 ')(3,3 ')[3,3]ferrocenophane to cations
CHEMICAL PHYSICS LETTERS 424 (2006) 204-208


F. Pichierri
Theoretical study of sila-adamantane
CHEMICAL PHYSICS LETTERS 421 (2006) 319-323


A. Frontera, D. Quinonero, C. Garau, P. Ballester, A. Costa, P.M. Deya, F. Pichierri
A theoretical ab initio study of [n.n]paracyclophane complexes with cations
CHEMICAL PHYSICS LETTERS 417 (2006) 371-377


F. Pichierri
The electronic structure of human erythropoietin as an aid in the design of oxidation-resistant therapeutic proteins
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 16 (2006) 587-591


2005


F. Pichierri
Computer-aided design of nanostructured materials containing trisaza-bridged [60]fullerene
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 29 (2005) 689-692


F. Pichierri
Insights into the interplay between electronic structure and protein dynamics: The case of ubiquitin
CHEMICAL PHYSICS LETTERS 410 (2005) 462-466


D. Quinonero, A. Frontera, C. Garau, P. Ballester, A. Costa, P.M. Deya, F. Pichierri
Counterintuitive affinity of [2.2]paracyclophane to cations
CHEMICAL PHYSICS LETTERS 408 (2005) 59-64


F. Pichierri, V. Kumar, Y. Kawazoe
Encapsulation of halide anions in perhydrogenated silicon fullerene: X@Si20H20 (X = F, Cl, Br, I)
CHEMICAL PHYSICS LETTERS 406 (2005) 341-344


F. Pichierri
Nanosoldering of thia-cucurbituril macrocycles with transition metals affords novel tubular nanostructures: A computational study
CHEMICAL PHYSICS LETTERS 403 (2005) 252-256


2004


S. Geremia, L. Di Costanzo, G. Nardin, L. Randaccio, R. Purrello, D. Sciotto, R> Lauceri, F. Pichierri Assembly of positively charged porphyrins driven by metal ions: A novel polymeric arrangement of cationic metalloporphyrin
INORGANIC CHEMISTRY 43 (2004) 7579-7581


F. Pichierri
Substitution effects on the frontier orbitals of 3,4,9,10-perylene bis(dicarboximide). A computational quantum chemistry study with insights into the electronic properties of organic semiconductors
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 686 (2004) 57-63


F. Pichierri
Density functional study of cucurbituril and its sulfur analogue
CHEMICAL PHYSICS LETTERS 390 (2004) 214-219


F. Pichierri
A quantum mechanical study on phosphotyrosyl peptide binding to the SH2 domain of p56(lck) tyrosine kinase with insights into the biochemistry of intracellular signal transduction events
BIOPHYSICAL CHEMISTRY 109 (2004) 295-304


F. Pichierri
Theoretical study on adamantylidene-adamantane adducts by using semiempirical molecular orbital methods
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 668 (2004) 179-187


F. Pichierri
Electric field effects on a single carotene molecule
PHYSICA E: LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 21 (2004) 108-110


I. Gridnev, F. Pichierri
NMR and computational studies of the chemical reduction of [2.2]paracyclophane: formation of dianionic p-xylenyl oligomers
CHEMICAL COMMUNICATIONS 150-151 (2004)


Pichierri, F, Kumar, V, Kawazoe, Y
Exohedral functionalization of the icosahedral cluster Si20H20: a density functional theory study
CHEMICAL PHYSICS LETTERS 383 (2004) 544-548


F. Pichierri
Cubanoids: Computer-Aided Molecular Design of Compact Hydrocarbons Constructed by Assembling Cubane Units
INTERNET ELECTRONIC JOURNAL OF MOLECULAR DESIGN 3 (2004) 134-142


2003


F. Pichierri
Computation of the permanent dipole moment of alpha-chymotrypsin from linear-scaling semiempirical quantum mechanical methods
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 664-665 (2003) 197-205


F. Pichierri
Proposal for using C-60 anions as propellants for ion engines
PHYSICS LETTERS A 318 (2003) 425-428


F. Pichierri
Effect of fluorine substitution on the proton transfer barrier in malonaldehyde. A density functional theory study
CHEMICAL PHYSICS LETTERS 376 (2003) 781-787


F. Pichierri, Y. Matsuo
Mechanism of tyrosine phosphorylation catalyzed by the insulin receptor tyrosine kinase: a semiempirical PM3 study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 622 (2003) 257-267


2002


F. Pichierri, Y. Matsuo
Effect of protonation of the N-acetyl neuraminic acid residue of sialyl Lewis(X): A molecular orbital study with insights into its binding properties toward the carbohydrate recognition domain of E-selectin
BIOORGANIC & MEDICINAL CHEMISTRY 10 (2002) 2751-2757


F. Pichierri
Halide anion recognition by calix[4]pyrrole: a quantum chemical study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 581 (2002) 117-127


F. Pichierri
Theoretical study of the proton exchange reaction: HCNH(+) + HCN <-> HNC + HCNH(+)
CHEMICAL PHYSICS LETTERS 353 (2002) 383-388


2001


T. Yoshida, T. Nishimura, M. Aida, F. Pichierri, M.M. Gromiha, A. Sarai
Evaluation of free energy landscape for base-amino acid interactions using ab initio force field and extensive sampling
BIOPOLYMERS 61 (201) 84-95


F. Pichierri, T. Iitaka, T. Ebisuzaki, M. Kawai, D.M. Bird
First-principles pseudo-potential study of the Pd(110)-c(2x2)-ethylene adsorption system
JOURNAL OF PHYSICAL CHEMISTRY B 105 (2001) 8149-8154


A. Fernandez-Ramos, Z. Smedarchina, F. Pichierri
Proton tunneling in calix[4]arenes: a theoretical investigation
CHEMICAL PHYSICS LETTERS 343 (2001) 627-632


F. Pichierri, A. Sekine, T. Ebisuzaki
Pressure-induced structural change of the tetrafluoro-p-benzoquinone (p-fluoranil) crystal from ab initio total energy calculations
CHEMICAL PHYSICS 264 (2001) 9-19


2000


K. Takahashi, A. Gunji, D. Guillaumont, F. Pichierri, S. Nakamura
Through-space exciton coupling and multimodal Na+/K+ sensing properties of calix[4]arenecrowns with the thienylene analogue of para-terphenoquinone as chromophore
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 39 (2000) 2925-2928


F. Pichierri
Phosphorous disulfide and its ions in the electronic ground state: a gas phase theoretical study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 507 (2000) 127-136


F. Pichierri, A. Sarai
Elastic properties of the poly-L-glycine alpha-helix from periodic SCF-LMO calculations
CHEMICAL PHYSICS LETTERS 322 (2000) 536-542


A. Del Zotto, E. Rocchini, F. Pichierri, E. Zangrando, P. Rigo
Ruthenium(II) complexes with chelated RCE2- ions (E = O or S) bearing 1-(diphenylphosphino)-2-(2-pyridyl)ethane (ppye). Crystal structures of cis,trans-[Ru(RCO2)(ppye)(2)]PF6 (R = H or CH3)
INORGANICA CHIMICA ACTA 299 (2000) 180-191


1999


A. Hegmans, E. Zangrando, E. Freisinger, F. Pichierri, L. Randaccio, C. Mealli, M. Gerdan, A.X. Trautwein, B. Lippert
Pt as mediator of strong antiferromagnetic coupling between two Cu-II ions in a heteronuclear (CuPtCuII)-Pt-II-Cu-II complex of the model nucleobase 1-methylcytosinate
CHEMISTRY-A EUROPEAN JOURNAL 5 (1999) 3010-3018


Pichierri, F Aida, M Gromiha, MM Sarai, A
Free-energy maps of base-amino acid interactions for DNA-protein recognition
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 460 (1999) 103-116


F. Pichierri, A. Sarai
Properties of phosphorothioate DNA analogs. An ab initio study of prototype model linkages derived from dimethyl-phosphate anion
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 460 (1999) 103-116


F. Pichierri, E. Chiarparin, E. Zangrando, L. Randaccio, D. Holthenrich, B. Lippert

Qualitative EH-FMO interpretation of the Pt-195 NMR shifts in heterobimetallic complexes containing the Pt-Pd-Y core: an inverse halogen dependence
INORGANICA CHIMICA ACTA 264 (1997) 109-116


1996


E. Zangrando, F. Pichierri, L. Randaccio, B. Lippert
Structural aspects of Pt complexes containing model nucleobases
COORDINATION CHEMISTRY REVIEWS 156 (1996) 275-332


F. Pichierri, D. Holthenrich, E. Zangrando, B. Lippert, L. Randaccio
Metal-stabilized rare tautomers of nucleobases .5. Iminooxo tautomer of cytosine coordinated to Pt(II) with metal and nucleobase in syn and anti orientations
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY 1 (1996) 439-445


E. Zangrando, L. Randaccio, F. Pichierri, B. Lippert, D. Holthenrich trans-Bis(methylamine-N)bis(1-methylcytosine-N-3)platinum(II) bis[tetrachlorothallate(III)]
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS 52 (1996) 2468-2470


D. Holthenrich, E. Zangrando, F. Pichierri, L. Randaccio, B. Lippert
Palladium-1-methylcytosine compounds: Crystal structure of the tris(nucleobase) complex [(NH3)Pd(1-MeC-N3)(3)](ClO4)(2)center dot H2O. Role of intramolecular H bonding in stabilizing the head-tail-head rotamer
INORGANICA CHIMICA ACTA 248 (1996) 175-179


A. Varnavas, L. Lassiani, E. Luxich, M. Zacchigna, E. Boccu, F. Pichierri
Quinolone derivatives: Synthesis and binding evaluation on cholecystokinin receptors
FARMACO 51 (1996) 341-350


1995


D. HOLTHENRICH, M. KRUMM, E. ZANGRANDO, F. PICHIERRI, L. RANDACCIO, B. LIPPERT
CYTOSINE NUCLEOBASE AS A TRIDENTATE LIGAND - METAL-BINDING TO N(3), N(4) AND O(2) IN TRANS-[(NH(2)ME)(2)PT(DMCYT)(2)AG-2][NO3](2) (DMCYT=1,5-DIMETHYLCYTOSINATE)
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (1995) 3275-3279


F. PICHIERRI, J. BOTINA, N. RAHMAM
INTRAMOLECULAR DYNAMICS FROM A STATISTICAL-ANALYSIS OF VIBRATIONAL LEVELS - APPLICATION OF 2 COUPLED MORSE OSCILLATOR MODELS TO THE HCN MOLECULE
PHYSICAL REVIEW A 52 (1995) 2624-2631


C. Mealli, F. Pichierri, L. RANDACCIO, E. ZANGRANDO, M. KRUMM, D. HOLTENRICH, B. LIPPERT THEORETICAL ASPECTS OF THE HETEROBIMETALLIC DIMERS WITH THE T-OVER-SQUARE STRUCTURAL MOTIF - SYNTHESIS AND STRUCTURE OF A HETERONUCLEAR PLATINUM AND PALLADIUM COMPLEX WITH 1-METHYLCYTOSINATO BRIDGING LIGANDS
INORGANIC CHEMISTRY 34 (1995) 3418-3424


F. PICHIERRI,J. BOTINA, N. RAHMAN
MASS DEPENDENCE FROM STATISTICAL-ANALYSIS OF STRETCHING VIBRATIONAL LEVELS - APPLICATION TO THE LINEAR TRIATOMIC MOLECULE CS2
CHEMICAL PHYSICS LETTERS 236 (1995) 543-546


1994


F. PICHIERRI,N. RAHMAN
EFFECT OF THE INCREASE IN MOLECULAR COMPLEXITY ON THE STATISTICAL PROPERTIES OF VIBRATIONAL-SPECTRA - 4 COUPLED MORSE OSCILLATORS
CHEMICAL PHYSICS LETTERS 223 (1994) 275-278


1993


J. BOTINA, F. PICHIERRI, N. RAHMAN
ISOTOPIC MASS AS DISCRETE CONTROL VARIABLE IN CHAOTIC PROCESSES - THE CASE OF MOLECULAR VIBRATIONS
CHEMICAL PHYSICS LETTERS 208 (1993) 153-158