General theory
The Hartree-Fock method and density functional theory as applied to
an infinite crystal and a cyclic cluster
Evarestsov_RA, Tupitsyn_II
PHYSICS OF THE SOLID STATE, 2002, Vol. 44, p.1636
Analytic Hartree-Fock gradients for periodic systems
Doll_K, Saunders_VR, Harrison_NM
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, Vol. 82, No.1, pp.1-13
Implementation of the cyclic cluster model in Hartree-Fock LCAO
calculations of crystalline systems
Bredow_TA, Evarestov_RA, Jug_K
PHYSICA STATUS SOLIDI B- BASIC RESEARCH 2000, Vol. 222, p. 495
CRYSTAL and EMBED, two computational tools for the ab initio
study of electronic properties of crystals
Pisani_C , Dovesi_R, Roetti_C, Causa_M, Orlando_R, Casassa_S, Saunders_VR
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, Vol. 77, pp.1032-1048
The periodic Hartree-Fock method and its
implementation in the CRYSTAL code
Dovesi R; Orlando R; Roetti C; Pisani C; Saunders
VR
PHYSICA STATUS SOLIDI B-BASIC RESEARCH 2000, Vol
217, Iss 1, pp 63-88
A quantum mechanical periodic ab initio approach to materials
science: the CRYSTAL program
Orlando_R, Dovesi_R, Ugliengo_P, Roetti_C, Saunders_VR
INT J INORG MATER, 1999, Vol. 1, pp. 147-155
Software for the quantum-mechanical simulation of the
properties of crystalline materials: state of the art and
prospects
Pisani_C
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1999, Vol.463, No.1-2,
pp.125-137
Local characteristics of crystal electronic structure in the Hartree-Fock method
Veryazov_VA, Leko_AV, Evarestov_RA
PHYSICS OF THE SOLID STATE, 1999, Vol.41, No.8, pp.1286-1290
On the use of symmetry-adapted crystalline
orbitals in SCF-LCAO periodic calculations. I. The construction of the
symmetrized orbitals
Zicovich-Wilson_CM, Dovesi_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1998, Vol.67, No.5, pp.299-309
On the use of symmetry-adapted crystalline
orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-
field scheme and examples
Zicovich-Wilson_CM, Dovesi_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1998, Vol.67, No.5, pp.311-320
ON THE ELECTROSTATIC POTENTIAL IN
LINEAR PERIODIC POLYMERS
SAUNDERS_VR, FREYRIAFAVA_C, DOVESI_R, ROETTI_C
COMPUTER PHYSICS COMMUNICATIONS, 1994, Vol.84, No.1-3, pp.156-172
ON THE ELECTROSTATIC POTENTIAL IN
CRYSTALLINE SYSTEMS WHERE THE CHARGE DENSITY IS EXPANDED IN GAUSSIAN FUNCTIONS
SAUNDERS_VR, FREYRIAFAVA_C, DOVESI_R, SALASCO_L, ROETTI_C
MOLECULAR PHYSICS, 1992, Vol.77, No.4, pp.629-665
DENSITY MATRIX OF CRYSTALLINE SYSTEMS
.1. LONG-RANGE BEHAVIOUR AND RELATED COMPUTATIONAL PROBLEMS
PISANI_C, APRA_E, CAUSA_M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, Vol.38,
No.3, pp.395-417
DENSITY MATRIX OF CRYSTALLINE SYSTEMS
.2. THE INFLUENCE OF STRUCTURAL AND COMPUTATIONAL PARAMETERS
PISANI_C, APRA_E, CAUSA_M, ORLANDO_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, Vol.38,
No.3, pp.419-433
NON-EMPIRICAL PSEUDOPOTENTIALS IN
THE HF-LCAO APPROACH TO CRYSTALLINE SOLIDS - COMPARISON TO ALL-ELECTRON
RESULTS
SILVI_B, CAUSA_M, DOVESI_R, ROETTI_C
MOLECULAR PHYSICS, 1989, Vol.67, No.4, pp.891-901
HARTREE-FOCK AB INITIO TREATMENT
OF CRYSTALLINE SYSTEMS
C. PISANI, R. DOVESI, C. ROETTI,
LECTURE NOTES IN CHEMISTRY, Vol. 48 SPRINGER VERLAG, HEIDELBERG
1988.
PERIODIC HARTREE-FOCK CALCULATIONS
INVOLVING CORE PSEUDOPOTENTIALS
SILVI_B, DOVESI_R
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1988, Vol.47, No.SEP,
pp.19-26
TREATMENT OF THE EXCHANGE INTERACTIONS
IN HARTREE-FOCK LINEAR COMBINATION OF ATOMIC ORBITAL CALCULATIONS OF PERIODIC
SYSTEMS
CAUSA_M, DOVESI_R, ORLANDO_R, PISANI_C, SAUNDERS_VR
JOURNAL OF PHYSICAL CHEMISTRY, 1988, Vol.92, No.4, pp.909-913
HARTREE-FOCK AB INITIO APPROACHES
TO THE SOLUTION OF SOME SOLID-STATE PROBLEMS - STATE OF THE ART AND PROSPECTS
PISANI_C
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1987, Vol.6,
No.4, pp.367-384
CORRELATION CORRECTION TO THE HARTREE-FOCK
TOTAL ENERGY OF SOLIDS
CAUSA_M, DOVESI_R, PISANI_C, COLLE_R, FORTUNELLI_A
PHYSICAL REVIEW B-CONDENSED MATTER, 1987, Vol.36, No.2, pp.891-897
[PDF]
ON THE ROLE OF SYMMETRY IN THE AB
INITIO HARTREE-FOCK LINEAR COMBINATION OF ATOMIC ORBITALS TREATMENT OF
PERIODIC SYSTEMS
DOVESI_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, Vol.29,
No.6, pp.1755-1774
AB INITIO HARTREE-FOCK CALCULATIONS
FOR PERIODIC SYSTEMS
SAUNDERS_VR
FARADAY SYMPOSIA OF THE CHEMICAL SOCIETY, 1984, No.19, pp.79-84
A NEW TECHNIQUE FOR THE EVALUATION
OF DENSITIES OF STATES IN AB INITIO CALCULATIONS OF PERIODIC SYSTEMS
ANGONOA_G, DOVESI_R, PISANI_C, ROETTI_C
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1984, Vol.122, No.1,
pp.211-220
TREATMENT OF COULOMB INTERACTIONS
IN HARTREE-FOCK CALCULATIONS OF PERIODIC SYSTEMS
DOVESI_R, PISANI_C, ROETTI_C, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1983, Vol.28, No.10,
pp.5781-5792
[PDF]
SPECIAL POINT SCHEMES FOR EVALUATING THE EXPANSION COEFFICIENTS OF STATE DENSITIES INTO ORTHOGONAL FUNCTIONS
PISANI_C, UGLIENGO_P
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1982, Vol.112,
p.251
AN EXPANSION TECHNIQUE FOR EVALUATING
DENSITIES OF STATES AND RELATED INTEGRALS
PISANI_C
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1982, Vol.109, No.1,
pp.353-360
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS. DIRECTIONAL COMPTON PROFILES OF ALUMINUM.
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
PHILOSOPHICAL MAGAZINE, 1981, Vol. 44,
pp. 419-425
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS. DIRECTIONAL COMPTON PROFILES OF SILICON IN THE IMPULSE APPROXIMATION
ANGONOA_G, DOVESI_R, PISANI_C, ROETTI_C
PHILOSOPHICAL MAGAZINE, 1981, Vol. 44,
pp. 413-418
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS V - GROUND STATE PROPERTIES OF SILICON
DOVESI_R, CAUSA_M, ANGONOA_G
PHYSICAL REVIEW B-CONDENSED MATTER, 1981, Vol. 24,
pp. 4177-4183
[PDF]
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS IV - GROUND STATE PROPERTIES OF CUBIC BORON NITRIDE
DOVESI_R, PISANI_C, ROETTI_C, DELLAROLE_P
PHYSICAL REVIEW B-CONDENSED MATTER, 1981, Vol. 24,
pp. 4170-4176
[PDF]
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS III - GROUND STATE PROPERTIES OF DIAMOND
DOVESI_R, PISANI_C, RICCA_F,ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1980, Vol. 22,
p. 5936
[PDF]
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS II - RESULTS FOR GRAPHITE AND HEXAGONAL BORON NITRIDE
DOVESI_R, PISANI_C, ROETTI_C
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, Vol. 27,
pp. 517
EXACT EXCHANGE HARTREE_FOCK CALCULATIONS
FOR PERIODIC SYSTEMS I -ILLUSTRATION OF THE METHOD
PISANI_C, DOVESI_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, Vol. 27,
pp. 501-516
Development and applications of density functional theory
Distributions and averages of electron
density parameters: Explaining the effects of gradient corrections.
Zupan_A, Burke_K, Ernzerhof_M, Perdew_JP
JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.24, pp.10184- 10193
[gzipped
postscript]
DENSITY-FUNCTIONAL THEORY IN PERIODIC
SYSTEMS USING LOCAL GAUSSIAN BASIS SETS
TOWLER_MD, ZUPAN_A, CAUSA_M
COMPUTER PHYSICS COMMUNICATIONS, 1996, Vol.98, No.1-2, pp.181-205
[HTML]
LCAO-LDA CALCULATION OF COMPTON
PROFILES IN HEXAGONAL BN - COMPARISON WITH EXPERIMENTS
LICHANOT_A, RERAT_M, CAUSA_M
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, Vol.8, No.49,
pp.10425-10434
THE HIGH PRESSURE PHASE TRANSITIONS
OF SILICON AND GALLIUM NITRIDE - A COMPARATIVE STUDY OF HARTREE-FOCK AND
DENSITY FUNCTIONAL CALCULATIONS
PANDEY_R, CAUSA_M, HARRISON_NM, SEEL_M
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, Vol.8, No.22,
pp.3993-4000
[abstract]
DENSITY FUNCTIONAL LCAO CALCULATIONS
OF PERIODIC SYSTEMS - EFFECT OF AN A POSTERIORI CORRECTION OF THE HARTREE-FOCK
ENERGY ON THE PHYSICAL PROPERTIES OF IONIC SULFUR COMPOUNDS
LICHANOT_A, MERAWA_M, CAUSA_M
CHEMICAL PHYSICS LETTERS, 1995, Vol.246, No.3, pp.263-268
DENSITY FUNCTIONAL LCAO CALCULATIONS
FOR SOLIDS - COMPARISON AMONG HARTREE-FOCK, DFT LOCAL DENSITY APPROXIMATION,
AND DFT GENERALIZED GRADIENT APPROXIMATION STRUCTURAL PROPERTIES
ZUPAN_A, CAUSA_M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, Vol.56,
No.4, pp.337-344
DENSITY FUNCTIONAL LCAO CALCULATIONS
FOR SOLIDS - COMPARISON BETWEEN HARTREE-FOCK AND KOHN-SHAM STRUCTURAL PROPERTIES
CAUSA_M, ZUPAN_A
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, No.S28,
pp.633-644
DENSITY FUNCTIONAL LCAO CALCULATION
OF PERIODIC-SYSTEMS - APOSTERIORI CORRECTION OF THE HARTREE-FOCK ENERGY
OF COVALENT AND IONIC CRYSTALS
CAUSA_M, ZUPAN_A
CHEMICAL PHYSICS LETTERS, 1994, Vol.220, No.3-5, pp.145-153
CORRELATION CORRECTION TO THE HARTREE-FOCK
TOTAL ENERGY OF SOLIDS .2.
CAUSA_M, COLLE_R, DOVESI_R, FORTUNELLI_A, PISANI_C
PHYSICA SCRIPTA, 1988, Vol.38, No.2, pp.194-198
CORRELATION CORRECTION TO THE HARTREE-FOCK
TOTAL ENERGY OF SOLIDS
CAUSA_M, DOVESI_R, PISANI_C, COLLE_R, FORTUNELLI_A
PHYSICAL REVIEW B-CONDENSED MATTER, 1987, Vol.36, No.2, pp.891-897
[PDF]
Compounds of transition elements
Single impurities in insulators : ab initio study of Fe-doped SrTiO3
Evarestov_RA, Piskunov_S, Kotomin_EA, Borstel_G
PHYSICAL REVIEW B (2003), Vol. 67 ,064101
Calculation of exchange integrals and electronic structure
for manganese ferrite
X Zuo and C Vittoria
PHYSICAL REVIEW B 2002, Vol. 66, 184420
Ab initio evidence for the formation of impurity d3z2-r2 holes in doped
La2-xSrxCuO4
JK Perry; J Tahir-Kheli; WA Goddard III
PHYSICAL REVIEW B 2002, Vol. 65, 144501
Antiferromagnetic band structure of La2CuO4: Becke-3-Lee-Yang-Parr calculations
JK Perry, J Tahir-Kheli, WA Goddard III
PHYSICAL REVIEW B 2001 Vol 63, p.144510
Electronic structure of LaMnO3 in the ab initio
crystal Hartree-Fock approximation
Su YS; Kaplan TA; Mahanti SD; Harrison JF
PHYSICAL REVIEW B 2000, Vol 61, Iss 2, pp
1324-1329
[PDF]
Detailed ab-initio analysis of the magnetic
coupling in CuF2
Reinhardt P; Moreira IDR; de Graaf C; Dovesi R;
Illas F
CHEMICAL PHYSICS LETTERS 2000, Vol 319, Iss 5-6,
pp 625-630
Bulk and (100) surface d -> d excitation energies
in NiO from first-principles Hartree-Fock
calculations
Mackrodt WC; Noguera C
SURFACE SCIENCE 2000, Vol 457, Iss 1-2, pp
L386-L390
Polarization properties of KNbO3: comparison between Hartree-Fock and density-functional calculations
Fu_L, Yaschenko_E, Resca_L, Resta_R
SOLID STATE COMMUNICATIONS, 1999, Vol.112, No.8, pp.465-470
Supercell model of v-doped TiO2: Unrestricted Hartree-Fock calculations
Evarestov_RA, Smirnov_VP
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1999, Vol.215, No.2, pp.949-956
Correlation effects in the unrestricted Hartree-Fock method for solids: Electronic structure of Ti2O3 crystal
Evarestov_RA, Panin_AI
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1999, Vol.214, No.1, pp.R5-R6
Hartree-Fock studies of surface properties of BaTiO3
Fu_L, Yaschenko_E, Resca_L, Resta_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.60, No.4, pp.2697- 2703
[PDF]
Transformation mechanism for the pressure-induced phase
transition in shocked CdS
Knudson_MD, Gupta_YM, Kunz_AB
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.18,
pp.11704-11715
[PDF]
Crystal Hartree-Fock calculations for La2NiO4 and La2CuO4
Yen-Sheng Su, T. A. Kaplan, S. D. Mahanti, and J. F. Harrison
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.16, pp.10521-10529
[PDF]
Magnetic coupling in the weak ferromagnet CuF2
Reinhardt_P, Habas_MP, Dovesi_R, Moreira_ID, Illas_F
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.2, pp.1016-1023
[PDF]
REVIEW:
Transition metal materials: a first
principles approach to the electronic structure of the insulating phase
Harrison_NM, Saunders_VR, Dovesi_R, Mackrodt_WC
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON
SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1998, Vol.356,
No.1735, pp.75-87
[abstract],[postscript]
The importance of steric effects in the insertion compounds of transition metal oxides
Cora_F, Catlow_CRA
SOLID STATE IONICS, 1998, Vol.112, No.1-2, pp.131-135
De novo design of microporous transition metal oxides
Cora_F, Lewis_DW, Catlow_CRA
CHEMICAL COMMUNICATIONS, 1998, No.18, pp.1943-1944
Closed-shell interaction in silver and gold chlorides
Doll_K, Pyykko_P, Stoll_H
JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.109, No.6, pp.2339-2345
[PDF]
Rubidium tetrachlorocadmate: X-ray diffraction measurements and an electronic structure study
Noiret_I, Baert_F, Odou_G, Danede_F
JOURNAL OF SOLID STATE CHEMISTRY, 1998, Vol.140, No.2, pp.371-376
A first-principles Hartree-Fock interpretation of the X-ray oxygen K- edge spectrum of haematite (alpha-Fe2O3)
Mackrodt_WC, Jollet_F, GautierSoyer_M
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1999, Vol.79, No.1, pp.25-36
First principles Hartree-Fock description of lithium insertion in oxides: I The
end members TiO2 and LiTiO2 of the system LixTiO2
W.C.Mackrodt
JOURNAL OF SOLID STATE CHEMISTRY 1999, Vol. 428, p.142
Electronic properties of the two rutiles TiO2 and VF2: A comparative study
Springborg_M, Asthalter_T, Weyrich_W
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1998, Vol.
102, No.12, pp.1760-1771
An experimental and theoretical investigation of the electronic structure of CdO
Dou_Y, Egdell_RG, Law_DSL, Harrison_NM, Searle_BG
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, Vol.10, No.38, pp.8447-8458
A comparative study of the electronic structure of alpha-MnS (alabandite) calculated at the Hartree-Fock and density functional levels of theory
Tappero_R, Lichanot_A
CHEMICAL PHYSICS, 1998, Vol.236, No.1-3, pp.97-105
Electronic structure of pyrite-type
manganese disulphide (pMnS(2)): An ab initio study
Tappero_R, Baraille_I, Lichanot_A
PHYSICAL REVIEW B-CONDENSED MATTER, 1998, Vol.58, No.3, pp.1236-1242
[PDF]
An ab initio Hartree-Fock study
of the energies of mixing of MnO-NiO, MgO-MnO, and CaO-MnO solid solutions
Konigstein_M, Cora_F, Catlow_CRA
JOURNAL OF SOLID STATE CHEMISTRY, 1998, Vol.137, No.2, pp.261-275
First-principles Hartree-Fock description
of the electronic structure of monoclinic C2/m LixMnO2
(1>=x>=0)
Mackrodt_WC, Williamson_EA
PHILOSOPHICAL MAGAZINE B, 1998, Vol.77,
No.4, pp.1077-1092
A first principles Hartree-Fock
description of MnO at high pressures
Mackrodt_WC, Williamson_E-A., Williams_D, Allan_NL
PHILOSOPHICAL MAGAZINE B, 1998, Vol. 77, No. 4, pp. 1063-1075
Structural, electronic and magnetic
properties of KMF3
(M = Mn,Fe, Co, Ni)
Dovesi_R, Fava_FF, Roetti_C, Saunders_VR
FARADAY DISCUSSIONS, 1997, No.106, pp.173-187
Ab initio study of corundum-like
Me2O3
oxides (Me=Ti,V,Cr,Fe,Co,Ni)
Catti_M, Sandrone_G
FARADAY DISCUSSIONS, 1997, No. 106,
pp.189-203
On the structural, electronic and
magnetic properties of MnCr2O4
spinel
Fava_FF, Baraille_I, Lichanot_A, Larrieu_C, Dovesi_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.48,
pp.10715-10724
Spontaneous polarization as a Berry
phase of the Hartree-Fock wave function: The case of KNbO3
Dall'Olio_S, Dovesi_R, Resta_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.56, No.16,
pp.10105-10114
[PDF]
First principles calculations of
solute-hole interactions in the high Tc
oxyfluoride superconductor Sr2CuO2F2
Mackrodt_WC, Gotsis_HJ, Allan_NL
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 1997, Vol.101, No.9, pp.1242-1244
Electronic structure and properties
of Cu2O
Ruiz_E, Alvarez_S, Alemany_P, Evarestov_RA
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.56, No.12, pp.7189-7196
[PDF]
First-principles description of
the valence charge states in rutile MnO2
Mackrodt_WC, Williamson_EA
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997,
Vol.93, No.18, pp.3295-3300
[HTML]
Electronic structure of alpha-MnS
(alabandite): An ab initio study
Tappero_R, D'Arco_P, Lichanot_A
CHEMICAL PHYSICS LETTERS, 1997, Vol.273, No.1-2, pp.83-90
An ab initio Hartree-Fock study
of the magnetic states of the polymorphs of MnS
Hines_RI, Allan_NL, Bell_GS, Mackrodt_WC
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.34,
pp.7105-7118
An ab initio Hartree-Fock study
of the electron-excess gap states in oxygen-deficient rutile TiO2
Mackrodt_WC, Simson_EA, Harrison_NM
SURFACE SCIENCE, 1997, Vol.384, No.1-3, pp.192-200
First principles description of
the valence states in manganese oxides
Mackrodt_WC, Williamson_EA
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 1997, Vol.101, No.9, pp.1215-1221
First-principles Hartree-Fock description
of the electronic structure and magnetism of hole and electron states in
MnO
Mackrodt_WC, Williamson_EA
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.31,
pp.6591-6606
The nature of valence band holes
in pure and Fe-doped NiO: An ab initio Hartree-Fock study
Mackrodt_WC
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 1997, Vol.101, No.2, pp.169-175
Li and Na diffusion in TiO2
from quantum chemical theory versus electro chemical experiment
Lunell_S, Stashans_A, Ojamae_L, Lindstrom_H, Hagfeldt_A
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, Vol.119, No.31, pp.7374
-7380
[HTML]
Periodic unrestricted Hartree-Fock
study of corundumlike Ti2O3
and V2O3
Catti_M, Sandrone_G, Dovesi_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.55, No.24,
pp.16122-16131
[PDF]
Hartree-Fock study of the chemical
bonding in crystalline titanium oxides: TiO2,
Ti2O3,
TiO
Evarestov_RA, Leko_AV, Veryazov_VA
PHYSICA STATUS SOLIDI (b) 1997, R3, 203/1
[HTML]
An ab initio Hartree-Fock study
of alpha-MoO3
Cora_F, Patel_A, Harrison_NM, Roetti_C, Catlow_CRA
JOURNAL OF MATERIALS CHEMISTRY, 1997, Vol.7, No.6, pp.959-967
[postscript]
An ab initio study of the magnetic
coupling in bimetallic Cr-III cyanides
Harrison_NM, Searle_BG, Seddon_EA
CHEMICAL PHYSICS LETTERS, 1997, Vol.266, No.5-6, pp.507-511
A quantum mechanical investigation
of the electronic and magnetic properties of CaMnO3
perovskite
Fava_FF, D'Arco_P, Orlando_R, Dovesi_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, Vol.9, No.2, pp.489-498
CATION VALENCE CHARGE STATES OF
MNFE2O4
- AN AB INITIO HARTREE-FOCK STUDY
MACKRODT_WC, SIMSON_EA
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996,Vol.92,
No.12, pp.2043-2047
ELECTRONIC, MAGNETIC AND CRYSTAL
STRUCTURE OF CR2O3
BY THEORETICAL METHODS
CATTI_M, SANDRONE_G, VALERIO_G, DOVESI_R
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, Vol.57,
No.11, pp.1735-1741
DIRECT EVIDENCE OF O(P) HOLES IN
LI-DOPED NIO FROM HARTREE-FOCK CALCULATIONS
MACKRODT_WC, HARRISON_NM, SAUNDERS_VR, ALLAN_NL, TOWLER_MD
CHEMICAL PHYSICS LETTERS, 1996, Vol.250, No.1, pp.66-70
[gzipped
postscript]
SUPEREXCHANGE INTERACTION IN K2NIF4
- AN AB INITIO HARTREE-FOCK STUDY
DOVESI_R, RICART_JM, SAUNDERS_VR, ORLANDO_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, Vol.7, No.41,
pp.7997-8007
ELECTRONIC AND MAGNETIC STRUCTURE
OF KNIF3 PEROVSKITE
RICART_JM, DOVESI_R, ROETTI_C, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.4, pp.2381-2389
[PDF]
AB INITIO STUDY OF ANTIFERROMAGNETIC
RUTILE-TYPE FEF2
VALERIO_G, CATTI_M, DOVESI_R, ORLANDO_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.4, pp.2422-2427
[PDF]
THEORETICAL-STUDY OF ELECTRONIC,
MAGNETIC, AND STRUCTURAL PROPERTIES OF ALPHA-FE2O3
(HEMATITE)
CATTI_M, VALERIO_G, DOVESI_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.51, No.12,
pp.7441-7450
[PDF]
MAGNETIC INTERACTIONS AND THE COOPERATIVE
JAHN-TELLER EFFECT IN KCUF3
TOWLER_MD, DOVESI_R, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.14,
pp.10150-10159
[HTML]
,[PDF]
AB INITIO STUDY OF THE SURFACE AND
INTERFACIAL PROPERTIES OF A LAYERED MGO/NIO FILM
TOWLER_MD, HARRISON_NM, MCCARTHY_MI
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.7, pp.5375-5384
[PDF]
LOCALIZED ELECTRON BEHAVIOR WITHIN
BAND THEORY - A HARTREE-FOCK DESCRIPTION OF MxMg1-xO
(M=Mn, Ni)
TOWLER_MD, ALLAN_NL, HARRISON_NM, SAUNDERS_VR, MACKRODT_WC
JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, Vol.7, No.31,
pp.6231-6239
[PDF]
CALCULATED ENTHALPIES OF MIXING
OF MNO/MGO AND NIO/MGO
HEATH_KD, MACKRODT_WC, SAUNDERS_VR, CAUSA_M
JOURNAL OF MATERIALS CHEMISTRY, 1994, Vol.4, No.6, pp.825-829
AB INITIO STUDY OF MNO AND NIO
TOWLER_MD, ALLAN_NL, HARRISON_NM, SAUNDERS_VR, MACKRODT_WC,
APRA_E
PHYSICAL REVIEW B-CONDENSED MATTER, 1994, Vol.50, No.8, pp.5041-5054
[PDF]
AB INITIO HARTREE-FOCK CALCULATIONS
OF CAO, VO, MNO AND NIO
MACKRODT_WC, HARRISON_NM, SAUNDERS_VR, ALLAN_NL, TOWLER_MD,
APRA_E, DOVESI_R
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER DEFECTS
AND MECHANICAL PROPERTIES, 1993, Vol.68, No.4, pp.653-666
Other ionic materials
Periodic Hartree-Fock linear combination of
crystalline orbitals calculation of the structure,
equation of state and elastic properties of
titanium diboride
Perottoni CA; Pereira AS; da Jornada JAH
JOURNAL OF PHYSICS-CONDENSED MATTER 2000, Vol 12,
Iss 32, pp 7205-7222
Ab initio calculations of elastic properties and
electronic structure of calcium selenide
Marinelli F; Masri P; Lichanot A
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 2000,
Vol 61, Iss 4, pp 603-608
A theoretical study of stability, electronic,
and
optical properties of GeC and SnC
Pandey R; Rerat M; Darrigan C; Causa M
JOURNAL OF APPLIED PHYSICS 2000, Vol 88, Iss 11,
pp 6462-6466
Electronic structure and bonding in CuMO2 (M = Al, Ga, Y) delafossite-type oxides: An ab initio study
Buljan_A, Alemany_P, Ruiz_E
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, Vol.103, No.38, pp.8060- 8066
Electronic structure and bonding in crystalline peroxides
Konigstein_M, Sokol_AA, Catlow_CRA
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.60, No.7, pp.4594- 4604
[PDF]
Change in the bulk modulus at the B1-B2 phase transition
Sims_CE, Allan_NL, Barron_THK
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.60, No.5, pp.2968- 2971
[PDF]
Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC
Ayma_D, Lichanot_A, Rerat_M
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, Vol.103, No.26, pp.5441- 5445
Influence of electronic correlation on structural, dynamic, and
elastic properties of Mg2Si
Baranek_P, Schamps_J
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, Vol.103, No.14, pp.2601-
2606
[PDF]
Electronic structure of host lattices for intercalation compounds: SnS2, SnSe2, ZrS2, and TaS2
Ibarz_A, Ruiz_E, Alvarez_S
CHEMISTRY OF MATERIALS, 1998, Vol.10, No.11, pp.3422-3428
Ab initio quantum mechanical study of the structure and stability of the alkaline earth metal
oxides and peroxides
Konigstein_M, Catlow_CRA
JOURNAL OF SOLID STATE CHEMISTRY, 1998, Vol.140, No.1, pp.103-115
Ground-state properties of heavy alkali halides
Doll_K, Stoll_H
PHYSICAL REVIEW B-CONDENSED MATTER, 1998, Vol.57, No.8, pp.4327-4331
[PDF]
Compressibility of the high-pressure rocksalt phase of ZnO
Recio_JM, Blanco_MA, Luana_V, Pandey_R, Gerward_L, Olsen_JS
PHYSICAL REVIEW B-CONDENSED MATTER, 1998, Vol.58, No.14, pp.8949-8954
[PDF]
Photoemission from pure and electron irradiated CaF2
Huisinga_M, Puchin_VE, Reichling_M
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-
BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1998, Vol.141,
No.1-4, pp.528-532
Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide
Ayma_D, Rerat_M, Orlando_R, Lichanot_A
ACTA CRYSTALLOGRAPHICA SECTION A, 1998, Vol.54, No.Pt6 SI2, pp.1019-1027
A periodic density functional theory and Hartree-Fock study of alkali halides with Gaussian orbitals
Sandrone_G, Dixon_DA
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, Vol.102, No.50, pp.10310-10317
[HTML]
The B1 <-> B2 phase transition
in alkaline-earth oxides: a comparison of ab initio Hartree-Fock and density
functional calculations
Habas_MP, Dovesi_R, Lichanot_A
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, Vol.10, No.31,
pp.6897-6909
Thermodynamics and mechanism of
the B1-B2 phase transition in group-I halides and group-II oxides
Sims_CE, Barrera_GD, Allan_NL, Mackrodt_WC
PHYSICAL REVIEW B-CONDENSED MATTER, 1998, Vol.57, No.18, pp.11164-11172
[PDF]
Lithium oxide and superionic behaviour
- a study using potentials from periodic ab initio calculations
Fracchia_RM, Barrera_GD, Allan_NL, Barron_THK, Mackrodt_WC
J. PHYS. CHEM. SOLIDS, 1998, Vol. 59, pp. 435-445
Atomic and molecular photostimulated
desorption from complex ionic crystals
Beck_KM, McCarthy_MI, Hess_WP
JOURNAL OF ELECTRONIC MATERIALS, 1997, Vol. 26, No.11, pp.1335-1341
The stability of polymorphs of MgCl2
- an ab initio study
Barrera_GD, Allan_NL, Soriano_MR
CHEMICAL PHYSICS LETTERS, 1997, Vol. 278, pp. 267-271
Ionic solids at elevated temperatures
and high pressures: MgF2
Barrera_GD, Taylor_MB, Allan_NL, Barron_THK, Kantorovich_LN,
Mackrodt_WC
J. CHEM. PHYS, 1997, Vol. 107, pp.4337-4344
AN AB INITIO HARTREE-FOCK STUDY
OF THE CUBIC AND TETRAGONAL PHASES OF BULK TUNGSTEN TRIOXIDE
CORA_F, PATEL_A, HARRISON_NM, DOVESI_R, CATLOW_CRA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, Vol.118,
No.48, pp.12174-12182
[abstract],[postscript]
AN AB INITIO HARTREE-FOCK INVESTIGATION
OF GALENA (PBS)
MIAN_M, HARRISON_NM, SAUNDERS_VR, FLAVELL_WR
CHEMICAL PHYSICS LETTERS, 1996, Vol.257, No.5-6, pp.627-632
AB INITIO STUDY OF THE STRUCTURAL
PROPERTIES OF LIF, NAF, KF, LICL, NACL, AND KCL
PRENCIPE_M, ZUPAN_A, DOVESI_R, APRA_E, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.51, No.6, pp.3391-3396
[PDF]
AB INITIO STUDY OF HIGH-PRESSURE
PHASE TRANSITION IN GAN
PANDEY_R, JAFFE_JE, HARRISON_NM
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1994, Vol.55,
No.11, pp.1357-1361
QUANTUM MECHANICAL CALCULATION OF
THE SOLID-STATE EQUILIBRIUM MgO+ALPHA-Al2O3 <=>
MgAl2O4 (SPINEL) VERSUS PRESSURE
CATTI_M, VALERIO_G, DOVESI_R, CAUSA_M
PHYSICAL REVIEW B-CONDENSED MATTER, 1994, Vol.49, No.20,
pp.14179-14187
[PDF]
STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES
OF A CRYSTALLINE HYDRATE FROM AB INITIO PERIODIC HARTREE-FOCK CALCULATIONS
OJAMAE_L, HERMANSSON_K, PISANI_C, CAUSA_M, ROETTI_C
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1994,
Vol.50, No.Pt3, pp.268-279
CALCULATED PRESSURE-INDUCED PHASE
TRANSITION IN MGF2
ALLAN_NL, HINES_RI, TOWLER_MD, MACKRODT_WC
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.100, No.6, pp.4710-4711
AB INITIO STUDY OF ZNO (101(BAR)0)
SURFACE RELAXATION
JAFFE_JE, HARRISON_NM, HESS_AC
PHYSICAL REVIEW B-CONDENSED MATTER, 1994, Vol.49, No.16,
pp.11153-11158
[PDF]
AB INITIO DETERMINATION OF THE BULK
PROPERTIES OF MGO
MCCARTHY_MI, HARRISON_NM
PHYSICAL REVIEW B-CONDENSED MATTER, 1994, Vol.49, No.13,
pp.8574-8582
[PDF]
AN AB INITIO HARTREE-FOCK STUDY
OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MGH2
BARAILLE_I, POUCHAN_C, CAUSA_M, PISANI_C
CHEMICAL PHYSICS, 1994, Vol.179, No.1, pp.39-46
CA AND BE SUBSTITUTION IN BULK MGO
- AB INITIO HARTREE-FOCK AND IONIC MODEL SUPERCELL CALCULATIONS
FREYRIAFAVA_C, DOVESI_F, SAUNDERS_VR, LESLIE_M, ROETTI_C
JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, Vol.5, No.27,
pp.4793-4804
ELASTIC CONSTANTS, PHASE TRANSITION,
AND ELECTRONIC STRUCTURE OF STRONTIUM OXIDE SrO - AN AB INITIO HARTREE-FOCK
STUDY
ZUPAN_A, PETEK_I, CAUSA_M, DOVESI_R
PHYSICAL REVIEW B-CONDENSED MATTER, 1993, Vol.48, No.2, pp.799-806
[PDF]
AB INITIO HARTREE-FOCK TREATMENT
OF IONIC AND SEMIIONIC
COMPOUNDS - STATE OF THE ART
DOVESI_R, ROETTI_C, FREYRIAFAVA_C, APRA_E, SAUNDERS_VR, HARRISON_NM
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON
SERIES A-PHYSICAL SCIENCES AND ENGINEERING, 1992, Vol.341, No.1661, pp.203-210
[abstract]
THE DERIVATION OF SHELL-MODEL POTENTIALS
FOR MGCL2 FROM AB INITIO THEORY
HARRISON_NM, LESLIE_M
MOLECULAR SIMULATION, 1992, Vol.9, No.2, pp.171-174
[abstract]
QUANTUM MECHANICAL HARTREE-FOCK
STUDY OF THE ELASTIC PROPERTIES OF Li2S AND Na2S
LICHANOT_A, APRA_E, DOVESI_R
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1993, Vol.177, No.1,
pp.157-163
STATIC LATTICE AND ELECTRON PROPERTIES
OF MgCO3 (MAGNESITE) CALCULATED BY AB INITIO PERIODIC HARTREE-FOCK
METHODS
CATTI_M, PAVESE_A, DOVESI_R, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1993, Vol.47, No.15,
pp.9189-9198
[PDF]
ON THE STRUCTURAL PROPERTIES OF
NACL - AN AB INITIO STUDY OF THE B1-B2 PHASE-TRANSITION
APRA_E, CAUSA_M, PRENCIPE_M, DOVESI_R, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, Vol.5, No.18,
pp.2969-2976
AB INITIO HARTREE-FOCK STUDY OF
SOLID BERYLLIUM OXIDE - STRUCTURE AND ELECTRONIC PROPERTIES
LICHANOT_A, CHAILLET_M, LARRIEU_C, DOVESI_R, PISANI_C
CHEMICAL PHYSICS, 1992, Vol.164, No.3, pp.383-394
THE STRUCTURAL PROPERTIES OF BETA-MGCL2
- AN AB INITIO STUDY
HARRISON_NM, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, Vol.4, No.15,
pp.3873-3882
[abstract]
CORRELATION FUNCTIONAL ESTIMATES
OF THE DISPERSION INTERACTION IN SEMI-IONIC COMPOUNDS
HARRISON_NM, SAUNDERS_VR, APRA_E, CAUSA_M, DOVESI_R
JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, Vol.4, No.16,
pp.L261-L 264
[abstract]
AB INITIO HARTREE-FOCK STUDY OF
TETRAGONAL AND CUBIC PHASES OF ZIRCONIUM DIOXIDE
ORLANDO_R, PISANI_C, ROETTI_C, STEFANOVICH_E
PHYSICAL REVIEW B-CONDENSED MATTER, 1992, Vol.45, No.2, pp.592-601
[PDF]
AN AB INITIO HARTREE-FOCK STUDY
OF SILVER CHLORIDE
APRA_E, STEFANOVICH_E, DOVESI_R, ROETTI_C
CHEMICAL PHYSICS LETTERS, 1991, Vol.186, No.4-5, pp.329-335
ON THE ELASTIC PROPERTIES OF LITHIUM,
SODIUM AND POTASSIUM OXIDE - AN AB INITIO STUDY
DOVESI_R, ROETTI_C, FREYRIAFAVA_C, PRENCIPE_M, SAUNDERS_VR
CHEMICAL PHYSICS, 1991, Vol.156, No.1, pp.11-19
QUANTUM MECHANICAL HARTREE-FOCK
SELF-CONSISTENT-FIELD STUDY OF THE ELASTIC CONSTANTS AND CHEMICAL BONDING
OF MGF2 (SELLAITE)
CATTI_M, PAVESE_A, DOVESI_R, ROETTI_C, CAUSA_M
PHYSICAL REVIEW B-CONDENSED MATTER, 1991, Vol.44, No.8, pp.3509-3517
[PDF]
ELASTIC CONSTANTS AND ELECTRONIC
STRUCTURE OF FLUORITE (CAF2) -AN AB INITIO HARTREE-FOCK STUDY
CATTI_M, DOVESI_R, PAVESE_A, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, Vol.3, No.23,
pp.4151-4164
A PERIODIC AB INITIO EXTENDED BASIS
SET STUDY OF ALPHA-AL2O3
SALASCO_L, DOVESI_R, ORLANDO_R, CAUSA_M, SAUNDERS_VR
MOLECULAR PHYSICS, 1991, Vol.72, No.2, pp.267-277
PERIODIC PSEUDOPOTENTIAL HARTREE-FOCK
STUDY OF ALPHA-QUARTZ STRUCTURE SIO2 AND GEO2
SILVI_B, D'ARCO_P, CAUSA_M
JOURNAL OF CHEMICAL PHYSICS, 1990, Vol.93, No.10, pp.7225-7229
AN AB INITIO HARTREE-FOCK STUDY
OF ALPHA-QUARTZ AND STISHOVITE
NADA_R, CATLOW_CRA, DOVESI_R, PISANI_C
PHYSICS AND CHEMISTRY OF MINERALS, 1990, Vol.17, No.4, pp.353-362
A THEORETICAL INVESTIGATION OF ELECTRONIC STRUCTURE AND SOME THERMODYNAMICAL PROPERTIES OF PBF2
NIZAM_M, BOUTEILLER_Y, SILVI_B, PISANI_C, CAUSA_M, DOVESI_R
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1988, Vol.21,
p.5351
A PERIODIC AB INITIO HARTREE-FOCK
CALCULATION ON CORUNDUM
CAUSA_M, DOVESI_R, ROETTI_C, SAUNDERS_VR
CHEMICAL PHYSICS LETTERS, 1987, Vol.140, No.2, pp.120-123
THE ELECTRONIC STRUCTURE OF ALPHA-QUARTZ
- A PERIODIC HARTREE-FOCK CALCULATION
DOVESI_R, PISANI_C, ROETTI_C, SILVI_B
JOURNAL OF CHEMICAL PHYSICS, 1987, Vol.86, No.12, pp.6967-6971
DIRECTIONAL COMPTON PROFILES AND
AUTO-CORRELATION FUNCTION OF MAGNESIUM OXIDE
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1986, Vol.34, No.4, pp.2939-2941
[PDF]
ELECTRON CHARGE DENSITY AND ELECTRON
MOMENTUM DISTRIBUTION IN MAGNESIUM-OXIDE
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1986,
Vol.42, No.JUN, pp.247-253
ELECTRONIC STRUCTURE AND STABILITY
OF DIFFERENT CRYSTAL PHASES OF MAGNESIUM OXIDE
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1986, Vol.33, No.2, pp.1308-1316
[PDF]
AB INITIO STUDY OF THE AUTO-CORRELATION
FUNCTION FOR LITHIUM NITRIDE
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1985, Vol.32, No.2, pp.1196-1202
[PDF]
AB INITIO HARTREE-FOCK EXTENDED
BASIS SET CALCULATION OF THE ELECTRONIC STRUCTURE OF CRYSTALLINE LITHIUM
OXIDE
DOVESI_R
SOLID STATE COMMUNICATIONS, 1985, Vol.54, No.2, pp.183-185
HARTREE-FOCK STUDY OF CRYSTALLINE
LITHIUM NITRIDE
DOVESI_R, PISANI_C, RICCA_F, ROETTI_C, SAUNDERS_VR
PHYSICAL REVIEW B-CONDENSED MATTER, 1984, Vol.30, No.2, pp.972-979
[PDF]
HARTREE-FOCK STUDY OF LITHIUM HYDRIDE
WITH THE USE OF A POLARIZABLE BASIS SET
DOVESI_R, ERMONDI_C, FERRERO_E, PISANI_C, ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1984, Vol.29, No.6, pp.3591-3600
[PDF]
EXACT EXCHANGE HARTREE-FOCK CALCULATIONS
FOR PERIODIC SYSTEMS .4. GROUND-STATE PROPERTIES OF CUBIC BORON NITRIDE
DOVESI_R, PISANI_C, ROETTI_C, DELLA ROLE_P
PHYSICAL REVIEW B-CONDENSED MATTER, 1981, Vol.24, No.8, pp.4170-4176
[PDF]
Covalent materials and semiconductors
Model structures and properties of the electron density distribution for low quartz at pressure: a study of the SiO bond
Gibbs_GV, Rosso_KM, Teter_DM, Boisen_MB, Bukowinski_MST
JOURNAL OF MOLECULAR STRUCTURE, 1999, Vol.486, No.SISI, pp.13-25
Comparison of Hartree-Fock and density functional theory structure factors and charge density in diamond, silicon and germanium
Pere_J, GelizeDuvignau_M, Lichanot_A
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, Vol.11, No.30, pp.5827-5843
Electric-field-induced electron density response of GaAs and ZnSe
Stahn_J, Pucher_A, Geue_T, Daniel_A, Pietsch_U
EUROPHYSICS LETTERS, 1998, Vol.44, No.6, pp.714-720
Ab initio periodic Hartree-Fock
calculations for interpretation of the scanning tunneling microscope (STM)
images of graphite
Lee_KH, Causa_M, Park_SS
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, Vol.102, No.31, pp.6020- 6024
Ab initio self-consistent calculations
of the Compton profiles and polarizabilities of diamond and cubic boron nitride
Ayma_D, Rerat_M, Lichanot_A
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, Vol.10, No.3, pp.557- 575
CLUSTER AND SUPERCELL CALCULATIONS
FOR CARBON-DOPED SILICON
ORLANDO_R, AZAVANT_P, TOWLER_MD, DOVESI_R, ROETTI_C
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, Vol.8, No.9, p.1123-1133
[PDF
],[gzipped
postscript]
A SUPERCELL APPROACH FOR THE STUDY
OF LOCALIZED DEFECTS IN SOLIDS - CARBON SUBSTITUTION IN BULK SILICON
ORLANDO_R, DOVESI_R, AZAVANT_P, HARRISON_NM, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, Vol.6, No.41,
pp.8573-8583
NEAR HARTREE-FOCK WAVE FUNCTIONS
FOR SOLIDS - THE CASE OF CRYSTALLINE SILICON
PISANI_C, DOVESI_R, ORLANDO_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, Vol.42,
No.1, pp.5-33
PSEUDOPOTENTIAL HARTREE-FOCK STUDY
OF 17 III-V-SEMICONDUCTORS AND IV-IV-SEMICONDUCTORS
CAUSA_M, DOVESI_R, ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1991, Vol.43, No.14,
pp.11937-11943
[PDF]
AB INITIO HARTREE-FOCK CALCULATIONS
FOR PERIODIC COMPOUNDS - APPLICATION TO SEMICONDUCTORS
ORLANDO_R, DOVESI_R, ROETTI_C, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, Vol.2, No.38,
pp.7769-7789
EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS
FOR PERIODIC-SYSTEMS .5. GROUND-STATE PROPERTIES OF SILICON
DOVESI_R, CAUSA_M, ANGONOA_G
PHYSICAL REVIEW B-CONDENSED MATTER, 1981, Vol.24, No.8, pp.4177-4183
[PDF]
EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS
FOR PERIODIC SYSTEMS -DIRECTIONAL COMPTON PROFILES OF SILICON IN THE IMPULSE
APPROXIMATION
ANGONOA_G, DOVESI_R, PISANI_C, ROETTI_C
PHILOSOPHICAL MAGAZINE B-ELECTRONIC OPTICAL AND MAGNETIC
PROPERTIES, 1981, Vol.44, No.3, pp.413-418
Metals
First-principles study of stability, band
structure, and optical properties of the ordered
Ge0.50Sn0.50 alloy
Pandey R; Rerat M; Causa M
APPLIED PHYSICS LETTERS 1999, Vol 75, Iss 26, pp
4127-4129
A density functional study of lithium bulk and surfaces
Doll_K, Harrison_NM, Thornton_G
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, Vol.11, p.5007
Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium
Baraille_I, Pouchan_C, Causa_M, Marinelli_F
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, Vol.10, No.48, pp.10969-10977
LIMITS AND PERSPECTIVES OF THE HARTREE-FOCK
APPROXIMATION IN THE STUDY OF METALLIC SYSTEMS
DOVESI_R, PISANI_C, ROETTI_C
GAZZETTA CHIMICA ITALIANA, 1983, Vol.113, No.5-6, pp.313-316
AB INITIO STUDY OF THE ELECTRON
MOMENTUM DISTRIBUTION OF METALLIC LITHIUM
DOVESI_R, FERRERO_E, PISANI_C, ROETTI_C
ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1983, Vol.51,
No.3, pp.195-203
HARTREE-FOCK INVESTIGATION OF THE
ELECTRON MOMENTUM DISTRIBUTION IN METALLIC BERYLLIUM
DOVESI_R, PISANI_C, RICCA_F, ROETTI_C
ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1982, Vol.47,
No.1, pp.19-26
ON THE CORE EXPANSION OF METALLIC
BERYLLIUM
DOVESI_R, ANGONOA_G, CAUSA_M
PHILOSOPHICAL MAGAZINE B-ELECTRONIC OPTICAL AND MAGNETIC
PROPERTIES, 1982, Vol.45, No.6, pp.601-606
AB INITIO STUDY OF METALLIC BERYLLIUM
DOVESI_R, PISANI_C, RICCA_F, ROETTI_C
PHYSICAL REVIEW B-CONDENSED MATTER, 1982, Vol.25, No.6, pp.
3731-3739
[PDF]
EXACT EXCHANGE HARTREE-FOCK CALCULATIONS
FOR PERIODIC SYSTEMS -DIRECTIONAL COMPTON PROFILES OF ALUMINUM
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
PHILOSOPHICAL MAGAZINE B-ELECTRONIC OPTICAL AND MAGNETIC
PROPERTIES, 1981, Vol.44, No.3, pp.419-425
Molecular crystals
Ab initio calculations of the hydrogen bond
B Barbiellini and A Shukla
PHYSICAL REVIEW B 2002, Vol. 66, 235101
Molecular Orbital Study of Crystalline p-Benzoquinone
Gloria_I, Crdenas_J, Masunov_A and Dannenberg_JJ
JOURNAL OF PHYSICAL CHEMISTRY, 1999, Vol. 103, No. 35, pp.7042-7046
Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice
Alfredsson_M, Hermansson_K
CHEMICAL PHYSICS, 1999, Vol.242, No.2, pp.161-175
Influence of intermolecular interactions on multipole-refined
electron densities
Spackman_MA, Byrom_PG, Alfredsson_M, Hermansson_K
ACTA CRYSTALLOGRAPHICA SECTION A, 1999, Vol.55, No.Pt1, pp.30-47
Vitamin C at 120 K: experimental
and theoretical study of the charge density
Milanesio_M, Bianchi_R, Ugliengo_P,
Roetti_C, Viterbo_D
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,
1997, Vol.419, pp.139-154
Ab initio calculation of H-2 quadrupole
coupling constants in molecular crystals: application to polymorphs of
oxalic acid dihydrate
Camus_S, Harris_KDM, Johnston_RL
CHEMICAL PHYSICS LETTERS, 1997, Vol.276, No.3-4, pp.186-195
Periodic Hartree-Fock calculation
of the A(1g) (T-z) and E-g (T- x, T-y ) phonon modes in ice VIII
Silvi_B, Beltran_A, Andres_J
JOURNAL OF MOLECULAR STRUCTURE, 1997, Vol.437, No.SISI, pp.443- 449
Hartree-Fock, MP2 and density functional
calculations for the HCN system
Alfredsson_M, Ojamae_L, Hermansson_K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, Vol. 60,
pp. 767-777
CRYSTAL-FIELD EFFECTS ON THE TOPOLOGICAL
PROPERTIES OF THE ELECTRON DENSITY IN MOLECULAR CRYSTALS - THE CASE OF
UREA
GATTI_C, SAUNDERS_VR, ROETTI_C
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.12, pp.10686-10696
MECHANICAL AND MOLECULAR PROPERTIES
OF ICE-VIII FROM CRYSTAL-ORBITAL AB INITIO CALCULATIONS
OJAMAE_L, HERMANSSON_K, DOVESI_R, ROETTI_C, SAUNDERS_VR
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.100, No.3, pp.2128-2138
[pretty
pictures and movie]
AB INITIO APPROACH TO MOLECULAR
CRYSTALS - A PERIODIC HARTREE-FOCK STUDY OF CRYSTALLINE UREA
DOVESI_R, CAUSA_M, ORLANDO_R, ROETTI_C, SAUNDERS_VR
JOURNAL OF CHEMICAL PHYSICS, 1990, Vol.92, No.12, pp.7402-7411
Surfaces, slabs, chemisorption, physisorption
The physical and electronic structure of the
rutile (001) surface
Muscat J; Harrison NM
SURFACE SCIENCE 2000, Vol 446, Iss 1-2, pp 119-127
The extent of relaxation of the alpha-Al2O3 (0001)
surface and the reliability of empirical
potentials
Baxter R; Reinhardt P; Lopez N; Illas F
SURFACE SCIENCE 2000, Vol 445, Iss 2-3, pp 448-460
An ab-initio study of ZnO(11(2)over-bar0)
Wander A; Harrison NM
SURFACE SCIENCE 2000, Vol 468, Iss 1-3, pp
L851-L855
CO adsorption on SnO2(110): cluster and periodic
ab initio calculations
Melle-Franco M; Pacchioni G
SURFACE SCIENCE 2000, Vol 461, Iss 1-3, pp 54-66
An ab initio study of alpha-Al2O3(0001): the
effects of exchange and correlation functionals
Wander A; Searle B; Harrison NM
SURFACE SCIENCE 2000, Vol 458, Iss 1-3, pp 25-33
Bulk and (100) surface d -> d excitation energies
in NiO from first-principles Hartree-Fock
calculations
Mackrodt WC; Noguera C
SURFACE SCIENCE 2000, Vol 457, Iss 1-2, pp
L386-L390
Ab initio study of ground and excited states of
NiO(100) monolayer
Noguera C; Mackrodt WC
JOURNAL OF PHYSICS-CONDENSED MATTER 2000, Vol 12,
Iss 10, pp 2163-2181
An ab initio study of ZnO(10(1)over-bar0)
Wander A; Harrison NM
SURFACE SCIENCE 2000, Vol 457, Iss 1-2, pp
L342-L346
Periodic Hartree-Fock study of the adsorption
of
formic acid on ZnO(10(1)over-bar-0)
Persson P; Ojamae L
CHEMICAL PHYSICS LETTERS 2000, Vol 321, Iss 3-4,
pp 302-308
Interpretation of scanning probe microscope image of the structure of atomic vacancy on graphite: ab
initio periodic Hartree-Fock calculations
Lee KH; Causa M; Park SS; Lee C; Suh Y; Eun HM;
Kim D
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2000, Vol
506, pp 297-301
First principles calculations of the adsorption of
NH3 on a periodic model of the silica surface
Civalleri B; Ugliengo P
JOURNAL OF PHYSICAL CHEMISTRY B 2000, Vol 104, Iss
40, pp 9491-9499
A study of the electronic, magnetic, structural
and dynamic properties of low-dimensional NiO on
MgO(100) surfaces
Mackrodt WC; Noguera C; Allan NL
FARADAY DISCUSSIONS 1999, Vol , Iss 114, pp
105-127
Theoretical study of the termination of the Fe3O4
(111) surface
Ahdjoudj J; Martinsky C; Minot C; Van Hove MA;
Somorjai GA
SURFACE SCIENCE 1999, Vol 443, Iss 1-2, pp 133-153
The influence of soft vibrational modes on our
understanding of oxide surface structure
Harrison NM; Wang XG; Muscat J; Scheffler M
FARADAY DISCUSSIONS 1999, Vol , Iss 114, pp
305-312
Periodic density functional theory study of Pt(111): surface features of slabs of different thicknesses
Kokalj_A, Causa_M
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, Vol.11, No.39, pp.7463-7480
Periodic DFT study of the Pt(111): A p(1x1) atomic oxygen interaction with the surface
Kokalj_A, Lesar_A, Hodoscek_M, Causa_M
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, Vol.103, No.34, pp.7222- 7232
Periodic Hartree-Fock calculation of the oxidation of Si(111)
Sonnet P; Stauffer L; Minot C
SURFACE REVIEW AND LETTERS 1999, Vol 6, Iss 6, pp
1031-1036
A theoretical analysis of adsorption and dissociation of CH3OH on the stoichiometric SnO2(110) surface
Calatayud_M, Andres_J, Beltran_A
SURFACE SCIENCE, 1999, Vol.430, No.1-3, pp.213-222
A UHV STM/STS and ab initio investigation of covellite {001} surfaces
Rosso_KM, Hochella_MF
SURFACE SCIENCE, 1999, Vol.423, No.2-3, pp.364-374
A quantum-chemical study of Pd atoms and dimers supported on
TiO2(110) and their interaction with CO
Bredow_T, Pacchioni_G
SURFACE SCIENCE, 1999, Vol.426, No.1, pp.106-122
First-principles study of potassium adsorption on TiO2 surfaces
Muscat_J, Harrison_NM, Thornton_G
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.23,
pp.15457-15463
[PDF]
A periodic Hartree-Fock study of Na adsorption on the TiO2 (110) rutile surface
J.F.Sanz, C.M. Zicovich-Wilson
CHEMICAL PHYSICS LETTERS, 1999, Vol.303, No.1-2, pp. 111-116
Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surface
Muscat_J, Harrison_NM, Thornton_G
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.3, pp.2320-2326
[PDF]
Electronic structure of alumina surface
Nagy_LT, Micov_M, Benco_L, Liska_M, Mach_P, Tunega_D
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.70, No.2, pp.341-350
Study of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density
Aray_Y, Rodriguez_J
SURFACE SCIENCE, 1998, Vol.405, No.2-3, pp.L532-L541
Theoretical modelling of steps and surface oxidation on CaF2(111)
Puchina_AV, Puchin_VE, Huisinga_M, Bennewitz_R, Reichling_M
SURFACE SCIENCE, 1998, Vol.404, No.1-3, pp.687-691
CO adsorption isotherms on ice by Fourier transform infrared spectroscopy and new insights of the ice surface from quantum ab initio investigations
Allouche_A, Verlaque_P, Pourcin_J
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, Vol.102, No.1, pp.89-98
Water adsorption on NaCl(100): a quantum ab-initio cluster calculation
Allouche_A
SURFACE SCIENCE, 1998, Vol.406, No.1-3, pp.279-293
Ab initio study of HCl and HF interaction with crystalline ice.
I. Physical adsorption
Bussolin_G, Casassa_S, Pisani_C, Ugliengo_P
JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.108, No.22, pp.9516-9528
Cluster and periodic ab-initio calculations on K/TiO2(110)
Bredow_T, Apra_E, Catti_M, Pacchioni_G
SURFACE SCIENCE, 1998, Vol.418, No.1, pp.150-165
Hartree-Fock study of the Si(100) reconstruction
Markovits_A, Favaro_L, Minot_C
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1999, Vol.458, No.1-2 SISI, pp.171-189
Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model
Clydesdale_G, Roberts_KJ, Telfer_GB, Saunders_VR, Pugh_D, Jackson_RA, Meenan_P
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, Vol.102, No.36, pp.7044- 7049
N-2 and HF vibrations on LiF(001):
the effect of surface coverage
Hermansson_K, Alfredsson_M
SURFACE SCIENCE, 1998, Vol.411, No.1-2,
pp.23-34
Theoretical study of the adsorption
of acids and bases on TiO2
and MgO surfaces
Markovits_A, Ahdjoudj_J, Minot_C
NUOVO CIMENTO DELLA SOCIETA ITALIANA
DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS
PLASMAS BIOPHYSICS, 1997, Vol.19, No.11, pp.1719-1726
Ab initio total energy studies of
the alpha-Cr2O3
(0001) and (01(-1)2) surfaces
Rehbein_C, Michel_F, Harrison_NM, Wander_A
SURFACE REVIEW AND LETTERS,
1998, Vol. 5 , No.1, pp.337-340
[PDF
]
The electronic structure of Si(100)2x1-Cl: reinterpreting ARP measurements
Lindsay_R, Wincott_PL, Thornton_G,
Harrison_NM
SURFACE SCIENCE, 1998, Vol.398, No.3,
pp.301-307
The adhesion nature of the Ag/MgO(100)
interface: an ab initio study
Heifets_E, Zhukovskii_YF, Kotomin_EA,
Causa_M
CHEMICAL PHYSICS LETTERS, 1998, Vol.283,
No.5-6, pp.395-401
Ab initio simulation of molecular
processes on oxide surfaces
Lindan_PJD, Muscat_J, Bates_S, Harrison_NM,
Gillan_M
FARADAY DISCUSSIONS, 1997, No.106,
pp.135-154
[PDF]
Structure and energetics of the
water/NaCl(100) interface
Taylor_DP, Hess_WP, McCarthy_MI
JOURNAL OF PHYSICAL CHEMISTRY B, 1997,
Vol.101, No.38, pp.7455-7463
Prediction of extended x-ray absorption
fine structure spectra from molecular interaction models: Na+(H2O)(n)-MgO(100)
interface
McCarthy_MI, Schenter_GK, Chacon-Taylor_MR,
Rehr_JJ, Brown_GE
PHYSICAL REVIEW B-CONDENSED MATTER 1997, Vol. 56, No.15,
pp.9925-9936
[PDF]
Theoretical study of nonpolar surfaces
of aluminum nitride: Zinc blend (110) and wurtzite (10(1)over-bar-0)
Pandey_R, Zapol_P, Causa_M
PHYSICAL REVIEW B-CONDENSED MATTER, 1997, Vol.55, No.24, pp.16009-16012
[PDF]
Comparative periodic and cluster
ab initio study on Cu2O(111)/CO
Bredow_T, Pacchioni_G
SURFACE SCIENCE, 1997, Vol.373, No.1, pp.21-32
Catalytic properties of F-centres
at the magnesium oxide surface: Hydrogen abstraction from methane
Orlando_R, Millini_R, Perego_G, Dovesi_R
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1997, Vol.119,
No.1-3, pp.253-262
[abstract]
The electronic structure of hematite{001}
surfaces: Applications to the interpretation of STM images and heterogeneous
surface reactions
Becker_U, Hochella_MF, Apra_E
AMERICAN MINERALOGIST, 1996, Vol.81, No.11-12, pp.1301-1314
Structure and dynamics of the water/MgO
interface
MCCARTHY_MI, SCHENKER_GK, SCAMEHORN_CA, NICHOLAS_JB
JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol.100, No. 42, pp.16989-16995
Laser ablation of sodium nitrate
- NO desorption following excitation of the pi-pi* band of the nitrate
anion
HESS_WP, GERMAN_KAH, BRADLEY_RA, MCCARTHY_MI
APPLIED SURFACE SCIENCE, 1996, Vol. 96-8, pp.321-325
Ab initio based classical electrostatic
potentials for the interaction between molecules and surfaces
CHACON-TAYLOR_MR, MCCARTHY_MI
JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol.100, No.18, pp.7610-7616
Electronic structure of sodium nitrate
- investigations of laser-desorption mechanisms
MCCARTHY_MI, PETERSON_KA, HESS_WP
JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol. 100, No. 16, pp.6708-6714
THE STRUCTURE OF THE ALPHA-CR2O3(0001)
SURFACE: AN AB INITIO TOTAL ENERGY STUDY
REHBEIN_C, HARRISON_NM, WANDER_A
PHYSICAL REVIEW B-CONDENSED MATTER 1996, Vol. 54, p.14066
[PDF]
AB INITIO STUDY OF THE SURFACE AND
INTERFACIAL PROPERTIES OF A LAYERED MGO/NIO FILM
TOWLER_MD, HARRISON_NM, MCCARTHY_MI
PHYSICAL REVIEW B-CONDENSED MATTER, 1995, Vol.52, No.7, pp.5375-5384
[PDF]
EFFECT OF THE QUALITY OF THE ATOMIC
ORBITALS BASIS SET ON THE RELAXATION AND ELECTRONIC STRUCTURE OF THE (110)
SURFACE OF LITHIUM-OXIDE
OUAZZANI_T, LICHANOT_A, PISANI_C
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1995, Vol.56,
No.7,pp.915-918
WATER CHEMISTRY ON SURFACE DEFECT
SITES - CHEMIDISSOCIATION VERSUS PHYSISORPTION ON MGO(001)
SCAMEHORN_CA, HARRISON_NM, MCCARTHY_MI
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.2, pp.1547-1554
RELAXATION AND ELECTRONIC-STRUCTURE
OF SURFACES IN LITHIUM SULFIDE - A HARTREE-FOCK AB INITIO APPROACH
OUAZZANI_T, LICHANOT_A, PISANI_C, ROETTI_C
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1993, Vol.54,
No.11, pp.1603-1611
A STUDY OF THE ENERGETICS OF THE
CL2/MGO(001) INTERFACE USING CORRELATION CORRECTED PERIODIC
HARTREE-FOCK THEORY
McCARTHY_MI, HESS_AC, HARRISON_NM, SAUNDERS_VR
JOURNAL OF CHEMICAL PHYSICS, 1993, Vol.98, No.8, pp.6387-6391
REGULAR ADSORPTION OF CO MOLECULES
ON LIF(001)
CAUSA_M, DOVESI_R, RICCA_F
SURFACE SCIENCE, 1993, Vol.280, No.1-2, pp.1-13
AB INITIO STUDY OF THE BARE AND
HYDRATED (001) SURFACE OF TETRAGONAL ZIRCONIA
ORLANDO_R, PISANI_C, RUIZ_E, SAUTET_P
SURFACE SCIENCE, 1992, Vol.275, No.3, pp.482-492
HARTREE-FOCK AB INITIO STUDY OF
RELAXATION AND ELECTRONIC STRUCTURE OF LITHIUM-OXIDE SLABS
LICHANOT_A, GELIZE_M, LARRIEU_C, PISANI_C
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1991, Vol.52,
No.9, pp.1155-1164
AB INITIO HARTREE-FOCK INVESTIGATION
OF THE SURFACE FEATURES OF LIH SLABS OF DIFFERENT THICKNESS
CAUSA_M, DOVESI_R, RICCA_F
SURFACE SCIENCE, 1990, Vol.237, No.1-3, pp.312-320
AB INITIO SIMULATION OF THE INTERACTION
BETWEEN IONIC CRYSTAL SURFACES AND THE ATOMIC FORCE MICROSCOPE TIP
SHLUGER_A, PISANI_C, ROETTI_C, ORLANDO_R
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES
AND FILMS, 1990, Vol.8, No.6, pp.3967-3972
AB INITIO CHARACTERIZATION OF THE
(0001) AND (1010) CRYSTAL FACES OF ALPHA-ALUMINA
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
SURFACE SCIENCE, 1989, Vol.215, No.1-2, pp.259-271
HARTREE-FOCK AB INITIO CHARACTERIZATION
OF IONIC CRYSTAL SURFACES WITH A SLAB MODEL - THE (0001) FACE OF ALPHA-AL2O3
PISANI_C, CAUSA_M, DOVESI_R, ROETTI_C
PROGRESS IN SURFACE SCIENCE, 1987, Vol.25, No.1-4, pp.119-137
THE MGO(110) SURFACE AND CO ADSORPTION
THEREON .1. CLEAN (110) SURFACE
CAUSA_M, DOVESI_R, KOTOMIN_E, PISANI_C
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1987, Vol.20, No.30,
pp.4983-4990
THE MGO(110) SURFACE AND CO ADSORPTION
THEREON .2. CO ADSORPTION
CAUSA_M, KOTOMIN_E, PISANI_C, ROETTI_C
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1987, Vol.20, No.30,
pp.4991-4997
CO ADSORPTION ON MGO CRYSTALS -
HARTREE-FOCK CALCULATIONS FOR REGULAR ADLAYERS ON A (001) LATTICE PLANE
DOVESI_R, ORLANDO_R, RICCA_F, ROETTI_C
SURFACE SCIENCE, 1987, Vol.186, No.1-2, pp.267-278
AB INITIO HARTREE-FOCK STUDY OF
THE MGO(001) SURFACE
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C
SURFACE SCIENCE, 1986, Vol.175, No.3, pp.551-560
AB INITIO HARTREE-FOCK INVESTIGATION
OF THE INTERACTION BETWEEN HYDROGEN MONOLAYERS AND BERYLLIUM SLABS
ANGONOA_G, KOUTECKY_J, ERMOSHKIN_AN, PISANI_C
SURFACE SCIENCE, 1984, Vol.138, No.1, pp.51-74
AB INITIO HARTREE-FOCK INVESTIGATION
OF BERYLLIUM SLABS
ANGONOA_G, KOUTECKY_J, PISANI_C
SURFACE SCIENCE, 1982, Vol.122, No.2, pp.355-370
AB INITIO HF VERSUS SEMI-EMPIRICAL
RESULTS OF CHEMISORPTION CALCULATIONS OF HYDROGEN ON GRAPHITE
DOVESI_R, PISANI_C, ROETTI_C
CHEMICAL PHYSICS LETTERS, 1981, Vol.81, No.3, pp.498-502
Minerals, silicates and clays
High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by
ab initio methods
Catti_M, Fava_FF, Zicovich_C, Dovesi_R
PHYSICS AND CHEMISTRY OF MINERALS, 1999, Vol.26, No.5, pp.389-
395
[PDF]
SiO bonded interactions in coesite: a comparison of crystalline, molecular and experimental electron density distributions
Rosso_KM, Gibbs_GV, Boisen_MB
PHYSICS AND CHEMISTRY OF MINERALS, 1999, Vol.26, No.3, pp.264-272
[PDF]
Hartree-Fock study of pressure-induced
strengthening of hydrogen bonding in lizardite-1T
Benco_L, Smrcok_L
EUROPEAN JOURNAL OF MINERALOGY, 1998, Vol.10, No.3, pp.483-490
A periodic ab initio study of the
structure and relative stability of silica polymorphs
Civalleri_B, ZicovichWilson_CM, Ugliengo_P, Saunders_VR,
Dovesi_R
CHEMICAL PHYSICS LETTERS, 1998, Vol.292, No.4-6, pp.394-402
Periodic ab initio study of silico-faujasite
Zicovich-Wilson_CM, Dovesi_R
CHEMICAL PHYSICS LETTERS, 1997, Vol.277, No.1-3, pp.227-233
STRUCTURAL AND ELECTRONIC PROPERTIES
OF PYROPE GARNET (MG3AL2SI3O12)
- AN AB INITIO STUDY
D'ARCO_P, FAVA_FF, DOVESI_R, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, Vol.8, No.45,
pp.8815-8828
A QUANTUM-MECHANICAL STUDY OF THE
RELATIVE STABILITY UNDER PRESSURE OF MGSIO3-ILMENITE, MGSIO3-PEROVSKITE,
AND MGO-PERICLASE+SIO2-STISHOVITE ASSEMBLAGE
D'ARCO_P, SANDRONE_G, DOVESI_R, APRA_E, SAUNDERS_VR
PHYSICS AND CHEMISTRY OF MINERALS, 1994, Vol.21, No.5, pp.285-293
A QUANTUM MECHANICAL STUDY OF THE
PEROVSKITE STRUCTURE TYPE OF MGSIO3
D'ARCO_P, SANDRONE_G, DOVESI_R, ORLANDO_R, SAUNDERS_VR
PHYSICS AND CHEMISTRY OF MINERALS, 1993, Vol.20, No.6, pp.407-414
QUANTUM MECHANICAL HARTREE-FOCK
STUDY OF CALCITE (CACO3) AT VARIABLE PRESSURE, AND COMPARISON
WITH MAGNESITE (MGCO3)
CATTI_M, PAVESE_A, APRA_E, ROETTI_C
PHYSICS AND CHEMISTRY OF MINERALS, 1993, Vol.20, No.2, pp.104-110
PERIODIC HARTREE-FOCK STUDY OF A
WEAKLY BONDED LAYER STRUCTURE - BRUCITE MG(OH)2
D'ARCO_P, CAUSA_M, ROETTI_C, SILVI_B
PHYSICAL REVIEW B-CONDENSED MATTER, 1993, Vol.47, No.7, pp.3522-3529
[PDF]
COMPARATIVE STUDY OF ALL-ELECTRON
AND CORE PSEUDOPOTENTIALS BASIS SETS FOR PERIODIC AB INITIO HARTREE-FOCK
CALCULATION - THE CASE OF MGSIO3-ILMENITE
NADA_R, STUART_J, PRICE_GD, CATLOW_CRA, DOVESI_R
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1993, Vol.54,
No.2, pp.281-287
PERIODIC AB INITIO HARTREE-FOCK
CALCULATIONS OF THE LOW SYMMETRY MINERAL KAOLINITE
HESS_AC, SAUNDERS_VR
JOURNAL OF PHYSICAL CHEMISTRY, 1992, Vol.96, No.11, pp.4367-4374
AN AB INITIO HARTREE-FOCK STUDY
OF THE ILMENITE-STRUCTURED MGSIO3
NADA_R, CATLOW_CRA, DOVESI_R, SAUNDERS_VR
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL
AND PHYSICAL SCIENCES, 1992, Vol.436, No.1898, pp.499-509
PERIODIC HARTREE-FOCK STUDY OF MINERALS
- TETRACOORDINATED SILICA POLYMORPHS
SILVI_B, D'ARCO_P, SAUNDERS_VR, DOVESI_R
PHYSICS AND CHEMISTRY OF MINERALS, 1991, Vol.17, No.8, pp.674-680
COMPARATIVE STUDY OF SPINEL COMPOUNDS
- A PSEUDOPOTENTIAL PERIODIC HARTREE-FOCK CALCULATION OF MG2SIO4,
MG2GEO4, AL2MGO4, AND GA2MGO4
D'ARCO_P, SILVI_B, ROETTI_C, ORLANDO_R
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH AND PLANETS,
1991, Vol.96, No.NB4, pp.6107-6112
Polymers
Unrestricted Hartree-Fock band structure
calculations for polymers: Application to a
cross-talk system
Poulsen TD; Mikkelsen KV; Fripiat JG; Champagne B
JOURNAL OF CHEMICAL PHYSICS 2000, Vol 113, Iss 14,
pp 5958-5964
Density functional investigation on the ferromagnetic coupling of
spins in phenylenevinylene-bridged nitroxide radicals: Monomer
and polymer cases
Mitani_M, Yamaki_D, Yoshioka_Y, Yamaguchi_K
JOURNAL OF CHEMICAL PHYSICS, 1999, Vol.111, No.5, pp.2283-2294
Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit. III. Possibility of high-spin polymer
Mitani_M, Takano_Y, Yoshioka_Y, Yamaguchi_K
JOURNAL OF CHEMICAL PHYSICS, 1999, Vol.111, No.3, pp.1309-1324
ELECTRONIC STRUCTURE OF LAYER POLYSILANES
TSE_JS, DAHN_JR, BUDA_F
JOURNAL OF PHYSICAL CHEMISTRY, 1995, Vol.89, p.1896
ON THE ELECTROSTATIC POTENTIAL IN
LINEAR PERIODIC POLYMERS
SAUNDERS_VR, FREYRIA FAVA_C, DOVESI_R, ROETTI_C
COMPUTER PHYSICS COMMUNICATIONS, 1994, Vol.84, No.1-3, pp.156-172
HARTREE-FOCK STUDY OF POLYSULFUR
NITRIDE .2. 3-DIMENSIONAL STRUCTURES AND INTERCHAIN INTERACTIONS
CAUSA_M, DOVESI_R, PISANI_C, ROETTI_C, SAUNDERS_VR
JOURNAL OF CHEMICAL PHYSICS, 1988, Vol.88, No.5, pp.3196-3203
AN AB INITIO HARTREE-FOCK APPROACH
TO THE STUDY OF ONE-DIMENSIONAL PERIODIC SYSTEMS
DOVESI_R
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1985, Vol.121, No.1-4,
p.370
HARTREE-FOCK STUDY OF POLYSULFUR-NITRIDE
.1. THE ISOLATED INFINITE CHAIN
DOVESI_R, PISANI_C, ROETTI_C, SAUNDERS_VR
JOURNAL OF CHEMICAL PHYSICS, 1984, Vol.81, No.6, pp.2839-2844
AB INITIO HARTREE-FOCK APPROACH
TO THE STUDY OF POLYMERS - APPLICATION TO POLYACETYLENES
DOVESI_R
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, Vol.26,
No.2, pp.197-212
Zeolites
Cluster and periodic ab initio study of the ethane-ethene hydride transfer reaction catalyzed by acid chabazite. Is the cluster model able to describe accurately the host-guest interactions?
Boronat_M, ZicovichWilson_CM, Corma_A, Viruela_P
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, Vol.1, No.4, pp.537-543
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene
Ugliengo_P, Civalleri_B, Dovesi_R, ZicovichWilson_CM
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, Vol.1, No.4, pp.545-553
Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite
Brandle_M, Sauer_J, Dovesi_R, Harrison_NM
JOURNAL OF CHEMICAL PHYSICS, 1998, Vol.109, No.23, pp.10379-10389
[PDF or gzipped postscript]
Titanium-containing zeolites. A
periodic ab initio Hartree-Fock characterization
Zicovich-Wilson_CM, Dovesi_R
JOURNAL OF PHYSICAL CHEMISTRY B, 1998, Vol.102, No.8, pp.1411-1417
Approximations of the Mulliken charges for the oxygen and silicon atoms of zeolite frameworks calculated with a periodic Hartree-Fock scheme
Larin_AV, Vercauteren_DP
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, Vol.70, No.4-5, pp.993-1001
Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites
Larin_AV, Leherte_L, Vercauteren_DP
CHEMICAL PHYSICS LETTERS, 1998, Vol.287, No.1-2, pp.169-177
On the structure and stability of
Ti-zeolites. A comparison of cluster and periodic ab initio calculations
Zicovich-Wilson_CM, Dovesi_R
NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED
MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS,
1997, Vol.19, No.11, pp.1785-1790
Periodic ab initio study of the
oxidizing sites in Ti-containing zeolites
Zicovich-Wilson_C, Dovesi_R
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1997, Vol.119,
No.1-3,
pp.449-458
Basis sets for ab initio periodic
Hartree-Fock studies of zeolite/adsorbate interactions - He, Ne and Ar
in silica sodalite
NADA_R, NICHOLAS_JB, MCCARTHY_MI, HESS_AC
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, Vol. 60,
No. 4, pp.809-820
PROTON TRANSFER IN ZEOLITES - A
COMPARISON BETWEEN CLUSTER AND CRYSTAL CALCULATIONS
TEUNISSEN_EH, ROETTI_C, PISANI_C, DEMAN_AJM, JANSEN_APJ,
ORLANDO_R, VANSANTEN_RA, DOVESI_R
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,
1994, Vol.2, No.4, pp.921-932
AB INITIO HARTREE-FOCK MODELING
OF ZEOLITES - APPLICATION TO
SILICO-CHABAZITE
APRA_E, DOVESI_R, FREYRIAFAVA_C, PISANI_C, ROETTI_C, SAUNDERS_VR
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,
1993, Vol.1, No.3, pp.297-306
Defects
Muonium as a hydrogen analogue in silicon and
germanium; quantum effects and hyperfine parameters
A.R. Porter, M.D. Towler and R.J. Needs
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.60, No.19, pp.13534-13542
[PDF]
F center in sodium electrosodalite as a physical manifestation
of a non-nuclear attractor in the electron density
Madsen_GKH, Gatti_C, Iversen_BB, Damjanovic_L, Stucky_GD,
Srdanov_VI
PHYSICAL REVIEW B-CONDENSED MATTER, 1999, Vol.59, No.19,
pp.12359-12369
[PDF]
Interaction of hydrogen isotopes with defects in Li2O
Tanigawa_H, Taniguchi_M, Tanaka_S
FUSION TECHNOLOGY, 1998, Vol.34, No.3 Pt2, pp.872-876
Trapped-hole centres containing
lithium and sodium in MgO, CaO and SrO. An ab initio supercell study
Lichanot_A, Larrieu_C, Zicovich-Wilson_C, Roetti_C,
Orlando_R, Dovesi_R
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1998, Vol.59, No.6-7, pp.1119-1124
Formation and annihilation of a
bond defect in silicon: An ab initio quantum-mechanical characterization
Cargnoni_F, Gatti_C, Colombo_L
PHYSICAL REVIEW B-CONDENSED MATTER,
1998, Vol.57, No.1, pp.170-177
[PDF]
Catalytic properties of F-centres
at the magnesium oxide surface: Hydrogen abstraction from methane
Orlando_R, Millini_R, Perego_G, Dovesi_R
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1997, Vol.119,
No.1-3, pp.253-262
[abstract]
Lithium trapped hole centre in magnesium
oxide. An ab initio supercell study
Lichanot_A, Larrieu_C, Orlando_R, Dovesi_R
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1998, Vol.59,
No.1,pp.7-12
CLUSTER AND SUPERCELL CALCULATIONS
FOR CARBON-DOPED SILICON
ORLANDO_R, AZAVANT_P, TOWLER_MD, DOVESI_R, ROETTI_C
JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, Vol.8, No.9, p.1123-1133
[PDF
],[gzipped
postscript]
A SUPERCELL APPROACH FOR THE STUDY
OF LOCALIZED DEFECTS IN SOLIDS - CARBON SUBSTITUTION IN BULK SILICON
ORLANDO_R, DOVESI_R, AZAVANT_P, HARRISON_NM, SAUNDERS_VR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, Vol.6, No.41,
pp.8573-8583
EMBEDDED-CLUSTER AND SUPERCELL TREATMENT
OF CHARGED DEFECTS IN CRYSTALS
PISANI_C, CORA_F, DOVESI_R, ORLANDO_R
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1994,
Vol.69, No.1, pp.1-12
CONVERGENCE PROPERTIES OF THE CLUSTER
MODEL IN THE STUDY OF LOCAL PERTURBATIONS IN IONIC SYSTEMS - THE CASE OF
BULK DEFECTS IN MGO
ORLANDO_R, DOVESI_R, ROETTI_C, SAUNDERS_VR
CHEMICAL PHYSICS LETTERS, 1994, Vol.228, No.1-3, pp.225-232
Miscellaneous
Unrestricted Hartree-Fock theory of Wigner crystals
J.R. Trail, M.D. Towler and R.J. Needs
Phys. Rev. B 68 045107 (2003)
[PDF]
Quantum Monte Carlo calculations
The CASINO program : quantum Monte Carlo in molecular quantum chemistry and condensed matter physics
M.D. Towler and R.J. Needs
"Quantum Monte Carlo: Recent Advances and Common Problems in Condensed Matter
and Field Theory" (ETS, Pisa, 2001).
The diffusion quantum Monte Carlo method: designing trial wave
functions for NiO
R.J. Needs and M.D. Towler
"Proceedings of the 11th International Conference on Recent Progess in Many-Body Theories", Eds. R.F. Bishop and N.R. Walet (World Scientific, 2001).
Quantum Monte Carlo simulations of solids
(Review article)
W.M.C. Foulkes, L. Mitás, R.J. Needs and G. Rajagopal
Rev. Mod. Phys. 73, 33 (2001)
[PDF]
P.R.C. Kent, M.D. Towler, R.J. Needs and G. Rajagopal
PHYSICAL REVIEW B-CONDENSED MATTER, 2000, Vol. 62, p.15394
[PDF]
Minimum principles and level splittings in quantum Monte Carlo excitation spectra: application to diamond
M.D. Towler, R.Q. Hood and R.J. Needs
PHYSICAL REVIEW B-CONDENSED MATTER, 2000, Vol. 62,
pp.2330-2337
[PDF]
Quantum Monte Carlo calculations
of the one-body density matrix and excitation energies of silicon,
P.R.C. Kent, R.Q. Hood, M.D. Towler, R.J. Needs, G. Rajagopal,
PHYSICAL REVIEW B-CONDENSED MATTER, 1998, Vol. 57, p.15293
[postscript]