-
1
-
-
0000644450
-
On the possibility of kinetic energy density evaluation from the experimental electron-density distribution
-
Abramov YuA (1997) On the possibility of kinetic energy density evaluation from the experimental electron-density distribution. Acta Crystallogr A 53:264-272
-
(1997)
Acta Crystallogr A
, vol.53
, pp. 264-272
-
-
Abramov, Yu.A.1
-
2
-
-
0024845170
-
Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms
-
Allen LC (1989) Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms. J Am Chem Soc 111:9003-9014
-
(1989)
J Am Chem Soc
, vol.111
, pp. 9003-9014
-
-
Allen, L.C.1
-
3
-
-
36549095696
-
The characterization of atomic interactions
-
Bader RFW, Essen H (1984) The characterization of atomic interactions. J Chem Phys 80(5):1943-1960
-
(1984)
J Chem Phys
, vol.80
, Issue.5
, pp. 1943-1960
-
-
Bader, R.F.W.1
Essen, H.2
-
5
-
-
0005355447
-
A bond path: A universal indicator of bonded interactions
-
Bader RFW (1998) A bond path: A universal indicator of bonded interactions. J Phys Chem 102A:7314-7323
-
(1998)
J Phys Chem
, vol.102 A
, pp. 7314-7323
-
-
Bader, R.F.W.1
-
6
-
-
0000914758
-
Extinction within the limit of validity of the Darwin transfer equations. I. General formalisms for primary and secondary extinction and their application to spherical crystals
-
Becker P, Coppens P (1974a) Extinction within the limit of validity of the Darwin transfer equations. I. General formalisms for primary and secondary extinction and their application to spherical crystals. Acta Crystallogr A 30:129-147
-
(1974)
Acta Crystallogr A
, vol.30
, pp. 129-147
-
-
Becker, P.1
Coppens, P.2
-
8
-
-
29544437133
-
Multipole-refined charge density study of diopside at ambient conditions
-
Bianchi R, Forni A, Oberti R (2005) Multipole-refined charge density study of diopside at ambient conditions. Phys Chem Miner 32:638-645 638-645
-
(2005)
Phys Chem Miner
, vol.32
, pp. 638-645
-
-
Bianchi, R.1
Forni, A.2
Oberti, R.3
-
9
-
-
13844308954
-
VALTOPO: A program for the determination of atomic and molecular properties from experimental electron densities
-
Bianchi R, Forni A (2005) VALTOPO: A program for the determination of atomic and molecular properties from experimental electron densities. J Appl Crystallogr 38:232-236
-
(2005)
J Appl Crystallogr
, vol.38
, pp. 232-236
-
-
Bianchi, R.1
Forni, A.2
-
11
-
-
0016267973
-
Roothan-Hartree-Fock atomic wavefunctions
-
Clementi E, Roetti C (1974) Roothan-Hartree-Fock atomic wavefunctions. At Data Nucl Data Tables 14:177-478
-
(1974)
At Data Nucl Data Tables
, vol.14
, pp. 177-478
-
-
Clementi, E.1
Roetti, C.2
-
12
-
-
0000971523
-
A description of the chemical-bond in terms of local properties of electron-density and energy
-
Cremer D, Kraka E (1984) A description of the chemical-bond in terms of local properties of electron-density and energy. Croat Chem Acta 57(6):1259-1281
-
(1984)
Croat Chem Acta
, vol.57
, Issue.6
, pp. 1259-1281
-
-
Cremer, D.1
Kraka, E.2
-
13
-
-
0038554220
-
Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density
-
Downs RT (2003) Topology of the pyroxenes as a function of temperature, pressure, and composition as determined from the procrystal electron density. Am Mineral 88:556-566
-
(2003)
Am Mineral
, vol.88
, pp. 556-566
-
-
Downs, R.T.1
-
14
-
-
0036071946
-
A comparison of bond critical properties from procrystal and ab initio model representations of the electron density distributions of minerals
-
Downs RT, Gibbs GV, Boisen MB Jr, Rosso KM (2002) A comparison of bond critical properties from procrystal and ab initio model representations of the electron density distributions of minerals. Phys Chem Miner 29:369-385
-
(2002)
Phys Chem Miner
, vol.29
, pp. 369-385
-
-
Downs, R.T.1
Gibbs, G.V.2
Boisen Jr., M.B.3
Rosso, K.M.4
-
15
-
-
0037159064
-
From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H⋯F-Y systems
-
Espinosa E, Alkorta I, Elguero J, Molins E (2002) From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H⋯F-Y systems. J Chem Phys 117:5529-5542
-
(2002)
J Chem Phys
, vol.117
, pp. 5529-5542
-
-
Espinosa, E.1
Alkorta, I.2
Elguero, J.3
Molins, E.4
-
16
-
-
0039393760
-
Modification of belt-like high pressure apparatus
-
Fukunaga O, Yamaoka S, Endo T, Akaishi M, Kanda H (1979) Modification of belt-like high pressure apparatus. High press Sci Technol 1:846-852
-
(1979)
High Press Sci Technol
, vol.1
, pp. 846-852
-
-
Fukunaga, O.1
Yamaoka, S.2
Endo, T.3
Akaishi, M.4
Kanda, H.5
-
18
-
-
20144373889
-
Chemical bonding in crystals: New directions
-
Gatti C (2005) Chemical bonding in crystals: New directions. Z Kristallogr 220:399-457
-
(2005)
Z Kristallogr
, vol.220
, pp. 399-457
-
-
Gatti, C.1
-
19
-
-
1642303103
-
About the topological classification of the metal-metal bond
-
Gervasio G, Bianchi R, Marabello D (2004) About the topological classification of the metal-metal bond. Chem Phys Lett 387:481-484
-
(2004)
Chem Phys Lett
, vol.387
, pp. 481-484
-
-
Gervasio, G.1
Bianchi, R.2
Marabello, D.3
-
20
-
-
0344553333
-
An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite
-
Gibbs GV, Whitten AE, Spackman MA, Stimpfl M, Downs RT, Carducci MD (2003) An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite. J Phys Chem B 107:12996-13006
-
(2003)
J Phys Chem B
, vol.107
, pp. 12996-13006
-
-
Gibbs, G.V.1
Whitten, A.E.2
Spackman, M.A.3
Stimpfl, M.4
Downs, R.T.5
Carducci, M.D.6
-
21
-
-
33644600668
-
Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities
-
Gibbs GV, Cox DF, Crawford TD, Rosso KM, Ross NL, Downs RT (2006a) Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities. J Chem Phys 124:084704
-
(2006)
J Chem Phys
, vol.124
, pp. 084704
-
-
Gibbs, G.V.1
Cox, D.F.2
Crawford, T.D.3
Rosso, K.M.4
Ross, N.L.5
Downs, R.T.6
-
22
-
-
33751331372
-
Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions
-
Gibbs GV, Spackman MA, Jayatilaka D, Rosso KM, Cox DF (2006b) Bond length and local energy density property connections for non-transition-metal oxide-bonded interactions. J Phys Chem A 110:12259-12266
-
(2006)
J Phys Chem A
, vol.110
, pp. 12259-12266
-
-
Gibbs, G.V.1
Spackman, M.A.2
Jayatilaka, D.3
Rosso, K.M.4
Cox, D.F.5
-
23
-
-
33846044045
-
Si-O bonded interactions in silicate crystals and molecules: A comparison
-
Gibbs GV, Jayatilaka D, Spackman MA, Cox DF, Rosso KM (2006c) Si-O bonded interactions in silicate crystals and molecules: A comparison. J Chem Phys A 110:12678-12683
-
(2006)
J Chem Phys A
, vol.110
, pp. 12678-12683
-
-
Gibbs, G.V.1
Jayatilaka, D.2
Spackman, M.A.3
Cox, D.F.4
Rosso, K.M.5
-
24
-
-
36849104916
-
Self-consistent molecular orbital methods. IV. Use of the Gaussian expansion of slater-type orbitals. Extension to second-row molecules
-
Hehre WJ, Ditchfield R, Stewart RF, Pople JA (1970) Self-consistent molecular orbital methods. IV. Use of the Gaussian expansion of slater-type orbitals. Extension to second-row molecules. J Chem Phys 51:2769-2773
-
(1970)
J Chem Phys
, vol.51
, pp. 2769-2773
-
-
Hehre, W.J.1
Ditchfield, R.2
Stewart, R.F.3
Pople, J.A.4
-
25
-
-
34848818218
-
-
International Tables for Crystallography In: Wilson AJC (ed) Kluwer, Dordrecht
-
International Tables for Crystallography (1995) Interpretation of diffracted intensities. In: Wilson AJC (ed) vol C. Kluwer, Dordrecht
-
(1995)
Interpretation of Diffracted Intensities
, vol.C
-
-
-
28
-
-
0035354583
-
Chemical applications of X-ray charge-density analysis
-
Koritsanszky TS, Coppens P (2001) Chemical applications of X-ray charge-density analysis. Chem Rev 101:1583-1627
-
(2001)
Chem Rev
, vol.101
, pp. 1583-1627
-
-
Koritsanszky, T.S.1
Coppens, P.2
-
29
-
-
84942697491
-
A method for location of the peaks in step-scan-measured Bragg reflections
-
Lehmann MS, Larsen FK (1974) A method for location of the peaks in step-scan-measured Bragg reflections. Acta Crystallogr A 30:580-584
-
(1974)
Acta Crystallogr A
, vol.30
, pp. 580-584
-
-
Lehmann, M.S.1
Larsen, F.K.2
-
36
-
-
34848860395
-
6 clinopyroxene at low and high temperatures
-
In: Ohashi H (ed) Publishing Service Center, Tokyo, Maruzen ISBN 4-89630-094-7
-
6 clinopyroxene at low and high temperatures. In: Ohashi H (ed) X-ray study on Si-O bonding. Publishing Service Center, Tokyo, Maruzen, pp 167-169 ISBN 4-89630-094-7
-
(2003)
X-ray Study on Si-O Bonding
, pp. 167-169
-
-
Ohashi, H.1
-
37
-
-
0028547416
-
Ab initio study of high pressure phase transition in GaN
-
Pandey R, Jaffe JE, Harrison NM (1994) Ab initio study of high pressure phase transition in GaN. J Phys Chem Solids 55:1357-1361
-
(1994)
J Phys Chem Solids
, vol.55
, pp. 1357-1361
-
-
Pandey, R.1
Jaffe, J.E.2
Harrison, N.M.3
-
39
-
-
0000464928
-
Molecular orbital theory of the properties of inorganic and organometallic compounds. I. STO-NG basis sets for third-row main-group elements
-
Pietro WJ, Levi BA, Hehre WJ, Stewart RF (1980) Molecular orbital theory of the properties of inorganic and organometallic compounds. I. STO-NG basis sets for third-row main-group elements. Inorg Chem 19:2225-2229
-
(1980)
Inorg Chem
, vol.19
, pp. 2225-2229
-
-
Pietro, W.J.1
Levi, B.A.2
Hehre, W.J.3
Stewart, R.F.4
-
42
-
-
8744275106
-
3+ = Al, Ga, Cr, V, Fe, Sc and In
-
3+ = Al, Ga, Cr, V, Fe, Sc and In. Z Kristallogr 219:278-294
-
(2004)
Z Kristallogr
, vol.219
, pp. 278-294
-
-
Redhammer, G.J.1
Roth, G.2
-
43
-
-
8744245184
-
6 clinopyroxenes, Me = Cr, Ga, Fe, V, Sc and
-
6 clinopyroxenes, Me = Cr, Ga, Fe, V, Sc and In. Z Kristallogr 219:585-605
-
(2004)
Z Kristallogr
, vol.219
, pp. 585-605
-
-
Redhammer, G.J.1
Roth, G.2
-
44
-
-
0019237436
-
On the estimation of atomic charges by the X-ray method for some oxides and silicates
-
Sasaki S, Fujino K, Takéuchi Y, Sadanaga R (1980) On the estimation of atomic charges by the X-ray method for some oxides and silicates. Acta Crystallogr A 36:904-915
-
(1980)
Acta Crystallogr A
, vol.36
, pp. 904-915
-
-
Sasaki, S.1
Fujino, K.2
Takéuchi, Y.3
Sadanaga, R.4
-
46
-
-
0003867643
-
-
University of Torino, Torino
-
Saunders VR, Dovesi R, Roetti C, Causà M, Harrison NM, Orlando R, Zicovich-Wilson CM (1998) CRYSTAL98 user's manual. University of Torino, Torino
-
(1998)
CRYSTAL98 User's Manual
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Causà, M.4
Harrison, N.M.5
Orlando, R.6
Zicovich-Wilson, C.M.7
-
48
-
-
0001357226
-
Geometrical possibilities for amphiboles structures: Model biopyriboles
-
Thompson JB Jr (1970) Geometrical possibilities for amphiboles structures: Model biopyriboles. Am Mineral 55:292-293
-
(1970)
Am Mineral
, vol.55
, pp. 292-293
-
-
Thompson Jr., J.B.1
|