-
1
-
-
24544432103
-
Quantum Theory of Many-Particle Systems I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
-
P. O. Löwdin, Phys. Rev., 97, 1474 (1955). Quantum Theory of Many-Particle Systems I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction.
-
(1955)
Phys. Rev.
, vol.97
, pp. 1474
-
-
Lowdin, P.O.1
-
2
-
-
77956744340
-
Relativistic Quantum Chemistry
-
P. Pyykkö, Adv. Quantum Chem., 11, 353 (1978). Relativistic Quantum Chemistry.
-
(1978)
Adv. Quantum Chem.
, vol.11
, pp. 353
-
-
Pyykkö, P.1
-
3
-
-
0037167031
-
New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in CsNBa
-
L. Gagliardi, J. Am. Chem. Soc., 124, 8757 (2002). New Group 2 Chemistry: A Multiple Barium-Nitrogen Bond in CsNBa.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 8757
-
-
Gagliardi, L.1
-
4
-
-
0037870664
-
4 Tetrahedral Species M = Ti, Zr, Hf, Th)
-
4 Tetrahedral Species M = Ti, Zr, Hf, Th).
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 7504
-
-
Gagliardi, L.1
-
7
-
-
0141991885
-
Molcas: A Program Package for Computational Chemistry
-
G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Computat. Mat. Sci., 28, 222 (2003). Molcas: A Program Package for Computational Chemistry.
-
(2003)
Computat. Mat. Sci.
, vol.28
, pp. 222
-
-
Karlstrom, G.1
Lindh, R.2
Malmqvist, P.-A.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
8
-
-
84986454909
-
Matrix Element Evaluation in the Unitary Group Approach to the Electron Correlation Problem
-
I. Shavitt, Int. J. Quantum Chem.: Quantum Chem, Symp., 12, 5 (1978). Matrix Element Evaluation in the Unitary Group Approach to the Electron Correlation Problem.
-
(1978)
Int. J. Quantum Chem.: Quantum Chem, Symp.
, vol.12
, pp. 5
-
-
Shavitt, I.1
-
9
-
-
33751147839
-
-
J.-L. Calais, Ed., Plenum Press, New York
-
K. Ruedenberg and K. R. Sundberg, in Quantum Science; Methods and Structure, J.-L. Calais, Ed., Plenum Press, New York, 1976.
-
(1976)
Quantum Science; Methods and Structure
-
-
Ruedenberg, K.1
Sundberg, K.R.2
-
10
-
-
0001177596
-
A Complete Active Space SCF Method (CASSCF) Using a Density Matrix Formulated Super-CI Approach
-
B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys., 48, 157 (1980). A Complete Active Space SCF Method (CASSCF) Using a Density Matrix Formulated Super-CI Approach.
-
(1980)
Chem. Phys.
, vol.48
, pp. 157
-
-
Roos, B.O.1
Taylor, P.R.2
Siegbahn, P.E.M.3
-
11
-
-
0000196761
-
The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
-
K. P. Lawley, Ed., chapter 69, 399. John Wiley & Sons Ltd., Chichester, England
-
B. O. Roos, in Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry - II, K. P. Lawley, Ed., chapter 69, 399. John Wiley & Sons Ltd., Chichester, England, 1987. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations.
-
(1987)
Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry - II
-
-
Roos, B.O.1
-
12
-
-
0005079653
-
Determinant Based Configuration Interaction Algorithms for Complete and Restricted Configuration Interaction Spaces
-
J. Olsen, B. O. Roos, P. Jørgensen, and H. J. A. Jensen, J. Chem. Phys., 89, 2185 (1988). Determinant Based Configuration Interaction Algorithms for Complete and Restricted Configuration Interaction Spaces.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 2185
-
-
Olsen, J.1
Roos, B.O.2
Jørgensen, P.3
Jensen, H.J.A.4
-
13
-
-
33751554101
-
The Restricted Active Space Self-Consistent Field Method, Implemented with a Split Graph Unitary Group Approach
-
P.-Å. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem., 94, 5477 (1990). The Restricted Active Space Self-Consistent Field Method, Implemented with a Split Graph Unitary Group Approach.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5477
-
-
Malmqvis P.-Å1
Rendell, A.2
Roos, B.O.3
-
14
-
-
36749109030
-
Generalizations of the Direct CI Method Based on the Graphical Unitary Group Approach. 2. Single and Double Replacements From any Set of Reference Configurations
-
P. E. M. Siegbahn, J. Chem. Phys., 72, 1647 (1980). Generalizations of the Direct CI Method Based on the Graphical Unitary Group Approach. 2. Single and Double Replacements From any Set of Reference Configurations.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 1647
-
-
Siegbahn, P.E.M.1
-
15
-
-
2342482138
-
-
COLUMBUS, release 5.9
-
H. Lischka, R. Shepard, I. Shavitt, R. M. Pitzer, M. Dallos, T. Müller, P. G. Szalay, F. B. Brown, R. Ahlrichs, H. J. Böhm, A. Chang, D. C. Comeau, R. H. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Hchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. J. M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schler, M. Seth, E.A. Stahlberg, J.-G. Zhao, S. Yabushita, and Z. Zhang, COLUMBUS, an ab initio electronic structure program, release 5.9, (2004).
-
(2004)
An ab Initio Electronic Structure Program
-
-
Lischka, H.1
Shepard, R.2
Shavitt, I.3
Pitzer, R.M.4
Dallos, M.5
Müller, T.6
Szalay, P.G.7
Brown, F.B.8
Ahlrichs, R.9
Böhm, H.J.10
Chang, A.11
Comeau, D.C.12
Gdanitz, R.H.13
Dachsel, H.14
Ehrhardt, C.15
Ernzerhof, M.16
Hchtl, P.17
Irle, S.18
Kedziora, G.19
Kovar, T.20
Parasuk, V.21
Pepper, M.J.M.22
Scharf, P.23
Schiffer, H.24
Schindler, M.25
Schler, M.26
Seth, M.27
Stahlberg, E.A.28
Zhao, J.-G.29
Yabushita, S.30
Zhang, Z.31
more..
-
16
-
-
0000076779
-
A Simple Method for the Evaluation of the Second-Order Perturbation Energy from External Double-Excitations with a CASSCF Reference Wavefunction
-
B. O. Roos, P. Linse, P. E. M. Siegbahn, and M. R. A. Blomberg, Chem. Phys., 66, 197 (1982). A Simple Method for the Evaluation of the Second-Order Perturbation Energy from External Double-Excitations with a CASSCF Reference Wavefunction.
-
(1982)
Chem. Phys.
, vol.66
, pp. 197
-
-
Roos, B.O.1
Linse, P.2
Siegbahn, P.E.M.3
Blomberg, M.R.A.4
-
17
-
-
0013004607
-
Second-Order Perturbation Theory with a CASSCF Reference Function
-
K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem., 94, 5483 (1990). Second-Order Perturbation Theory with a CASSCF Reference Function.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5483
-
-
Andersson, K.1
Roos, B.O.2
Sadlej, A.J.3
Wolinski, K.4
-
18
-
-
36448998619
-
Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function
-
K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys., 96, 1218 (1992). Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218
-
-
Andersson, K.1
Malmqvist P.-Å2
Roos, B.O.3
-
19
-
-
84990661996
-
Multiconfigurational Second-Order Perturbation Theory: A Test of Geometries and Binding Energies
-
K. Andersson and B. O. Roos, Int. J. Quantum Chem., 45, 591 (1993). Multiconfigurational Second-Order Perturbation Theory: A Test of Geometries and Binding Energies.
-
(1993)
Int. J. Quantum Chem.
, vol.45
, pp. 591
-
-
Andersson, K.1
Roos, B.O.2
-
20
-
-
8344289249
-
A Modified Definition of the Zeroth Order Hamiltonian in Multiconfigurational Perturbation Theory (CASPT2)
-
G. Ghigo, B. O. Roos, and P.-Å. Malmqvist, Chem. Phys. Lett., 396, 142 (2004). A Modified Definition of the Zeroth Order Hamiltonian in Multiconfigurational Perturbation Theory (CASPT2).
-
(2004)
Chem. Phys. Lett.
, vol.396
, pp. 142
-
-
Ghigo, G.1
Roos, B.O.2
Malmqvist, P.-Å.3
-
22
-
-
0001523580
-
Applications of Level Shift Corrected Perturbation Theory in Electronic Spectroscopy
-
B. O. Roos, K. Andersson, M. P. Fülscher, L. Serrano-Andrés, K. Pierloot, M. Merchán, and V. Molina, J. Mol. Struct. (THEOCHEM), 388, 257 (1996). Applications of Level Shift Corrected Perturbation Theory in Electronic Spectroscopy.
-
(1996)
J. Mol. Struct.
, vol.388
, pp. 257
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
Serrano-Andrés, L.4
Pierloot, K.5
Merchán, M.6
Molina, V.7
-
23
-
-
0031206457
-
Multiconfiguration Perturbation Theory with Imaginary Level Shift
-
N. Forsberg and P.-Å. Malmqvist, Chem. Phys. Lett., 274, 196 (1997). Multiconfiguration Perturbation Theory with Imaginary Level Shift.
-
(1997)
Chem. Phys. Lett.
, vol.274
, pp. 196
-
-
Forsberg, N.1
Malmqvist, P.-Å.2
-
24
-
-
0032557323
-
The Multi-State CASPT2 Method
-
J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano-Andrés, Chem. Phys. Lett., 288, 299 (1998). The Multi-State CASPT2 Method.
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 299
-
-
Finley, J.1
Malmqvist, P.-Å.2
Roos, B.O.3
Serrano-Andrés, L.4
-
25
-
-
0036605713
-
The Dirac Equation in Quantum Chemistry: Strategies to Overcome the Current Computational Problems
-
L. Visscher, J. Comput. Chem., 23, 759 (2002). The Dirac Equation in Quantum Chemistry: Strategies to Overcome the Current Computational Problems.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 759
-
-
Visscher, L.1
-
26
-
-
33845883805
-
Electronic Structures of PtCu, PtAg, and PtAu Molecules: A Dirac Four-Component Relativistic Study
-
234110
-
M. Abe, T. Nakajima, and K. Hirao, J. Chem. Phys., 125, 234110 (2006). Electronic Structures of PtCu, PtAg, and PtAu Molecules: A Dirac Four-Component Relativistic Study.
-
(2006)
J. Chem. Phys.
, vol.125
-
-
Abe, M.1
Nakajima, T.2
Hirao, K.3
-
27
-
-
36148931496
-
Quantum Electrodynamical Corrections to Fine-Structure of Helium
-
N. Douglas and N. M. Kroll, Ann. Phys., 82, 89 (1974). Quantum Electrodynamical Corrections to Fine-Structure of Helium.
-
(1974)
Ann. Phys.
, vol.82
, pp. 89
-
-
Douglas, N.1
Kroll, N.M.2
-
28
-
-
26544478463
-
Relativistic Electronic-Structure Calculations Employing a 2-Component No-Pair Formalism With External-Field Projection Operators
-
B. A. Hess, Phys. Rev. A, 33, 3742 (1986). Relativistic Electronic-Structure Calculations Employing a 2-Component No-Pair Formalism With External-Field Projection Operators.
-
(1986)
Phys. Rev. A
, vol.33
, pp. 3742
-
-
Hess, B.A.1
-
29
-
-
3042764753
-
Relativistic Quantum Chemistry - The Multiconfigurational Approach
-
B. O. Roos and P.-Å. Malmqvist, Phys. Chem. Chem. Phys., 6, 2919 (2004). Relativistic Quantum Chemistry - The Multiconfigurational Approach.
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 2919
-
-
Roos, B.O.1
Malmqvist, P.-Å.2
-
30
-
-
0030605478
-
A Mean-Field Spin-Orbit Method Applicable to Correlated Wavefunctions
-
B. A. Hess, C. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett., 251, 365 (1996). A Mean-Field Spin-Orbit Method Applicable to Correlated Wavefunctions.
-
(1996)
Chem. Phys. Lett.
, vol.251
, pp. 365
-
-
Hess, B.A.1
Marian, C.2
Wahlgren, U.3
Gropen, O.4
-
31
-
-
0034163367
-
Spin-Orbit Coupling Constants from Coupled-Cluster Response Theory
-
O. Christiansen, J. Gauss, and B. Schimmelpfennig, Chem. Phys. Phys. Chem., 2, 965 (2000). Spin-Orbit Coupling Constants from Coupled-Cluster Response Theory.
-
(2000)
Chem. Phys. Phys. Chem.
, vol.2
, pp. 965
-
-
Christiansen, O.1
Gauss, J.2
Schimmelpfennig, B.3
-
32
-
-
84987142316
-
Calculation of Transformation Density Matrices by Nonunitary Orbital Transformations
-
P.-Å. Malmqvist, Int. J. Quantum Chem., 30, 479 (1986). Calculation of Transformation Density Matrices by Nonunitary Orbital Transformations.
-
(1986)
Int. J. Quantum Chem.
, vol.30
, pp. 479
-
-
Malmqvist, P.-Å.1
-
33
-
-
45149146260
-
The CASSCF State Interaction Method
-
P.-Å. Malmqvist and B. O. Roos, Chem. Phys. Lett., 155, 189 (1989). The CASSCF State Interaction Method.
-
(1989)
Chem. Phys. Lett.
, vol.155
, pp. 189
-
-
Malmqvist, P.-Å.1
Roos, B.O.2
-
34
-
-
0037052580
-
The Restricted Active Space (RAS) State Interaction Approach With Spin-Orbit Coupling
-
P.-Å. Malmqvist, B. O. Roos, and B. Schimmelpfennig, Chem. Phys. Lett., 357, 230 (2002). The Restricted Active Space (RAS) State Interaction Approach With Spin-Orbit Coupling.
-
(2002)
Chem. Phys. Lett.
, vol.357
, pp. 230
-
-
Malmqvist, P.-Å.1
Roos, B.O.2
Schimmelpfennig, B.3
-
35
-
-
2342519355
-
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
-
B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A, 108, 2851 (2004). Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2851
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist, P.-Å.3
Veryazov, V.4
Widmark, P.-O.5
-
36
-
-
2442657845
-
Relativistic ANO Type Basis Sets for the Alkaline and Alkaline Earth Atoms Applied to the Ground State Potentials for the Corresponding Dimers
-
B. O. Roos, V. Veryazov, and P.-O. Widmark, Theor. Chim. Acta, 111, 345 (2004). Relativistic ANO Type Basis Sets for the Alkaline and Alkaline Earth Atoms Applied to the Ground State Potentials for the Corresponding Dimers
-
(2004)
Theor. Chim. Acta
, vol.111
, pp. 345
-
-
Roos, B.O.1
Veryazov, V.2
Widmark, P.-O.3
-
37
-
-
23844490530
-
New Relativistic ANO Basis Sets for Transition Metal Atoms
-
B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A, 109, 6575 (2005). New Relativistic ANO Basis Sets for Transition Metal Atoms.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 6575
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist, P.-Å.3
Veryazov, V.4
Widmark, P.-O.5
-
38
-
-
20644467263
-
New Relativistic ANO Basis Sets for Actinide Atoms
-
B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark. Chem. Phys. Lett., 295, 409 (2005). New Relativistic ANO Basis Sets for Actinide Atoms.
-
(2005)
Chem. Phys. Lett.
, vol.295
, pp. 409
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist, P.-Å.3
Veryazov, V.4
Widmark, P.-O.5
-
40
-
-
33947485688
-
2- Ions and Other Metal Atom Clusters
-
2- Ions and Other Metal Atom Clusters.
-
(1965)
Inorg. Chem.
, vol.4
, pp. 334
-
-
Cotton, F.A.1
-
42
-
-
33744888084
-
Electronic Spectra and Photochemistry of Complexes Containing Quadruple Metal-Metal Bonds
-
W. C. Trogler and H. B. Gray, Acc. Chem. Res., 11, 232 (1978). Electronic Spectra and Photochemistry of Complexes Containing Quadruple Metal-Metal Bonds.
-
(1978)
Acc. Chem. Res.
, vol.11
, pp. 232
-
-
Trogler, W.C.1
Gray, H.B.2
-
43
-
-
0013258805
-
8 - Assignment of Weak Bands in 600-350-nm Region - Estimation of Dissociation Energies of Metal-Metal Quadruple Bonds
-
8 - Assignment of Weak Bands in 600-350-nm Region - Estimation of Dissociation Energies of Metal-Metal Quadruple Bonds.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 2993
-
-
Trogler, W.C.1
Cowman, C.D.2
Gray, H.B.3
Cotton, F.A.4
-
44
-
-
28344433163
-
Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Re-visiting the Correlation between the M-M Bond Length and the Delta -Delta* Transition Energy
-
F. Ferrante, L. Gagliardi, B. E. Bursten, and A. P. Sattelberger, Inorg. Chem., 44, 8476 (2005). Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): Re-visiting the Correlation between the M-M Bond Length and the Delta -Delta* Transition Energy.
-
(2005)
Inorg. Chem.
, vol.44
, pp. 8476
-
-
Ferrante, F.1
Gagliardi, L.2
Bursten, B.E.3
Sattelberger, A.P.4
-
45
-
-
0012196652
-
Spectral Studies of Octamethyldimetalates of Molybdenum(II), Rhenium(III), and Chromium(II) - Assignment of Delta-Delta* Transition
-
A. P. Sattelberger and J. P. Fackler, J. Am. Chem. Soc., 99, 1258 (1977). Spectral Studies of Octamethyldimetalates of Molybdenum(II), Rhenium(III), and Chromium(II) - Assignment of Delta-Delta* Transition.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 1258
-
-
Sattelberger, A.P.1
Fackler, J.P.2
-
46
-
-
0037305402
-
The Ground State Potential for the Chromium Dimer Revisited
-
B. O. Roos, Collect. Czech. Chem. Commun., 68, 265 (2003). The Ground State Potential for the Chromium Dimer Revisited.
-
(2003)
Collect. Czech. Chem. Commun.
, vol.68
, pp. 265
-
-
Roos, B.O.1
-
47
-
-
0032097065
-
Photoionization Spectroscopy of Dichromium and Dimolybdenum: Ionization Potentials and Bond Energies
-
B. Simard, M.-A. Lebeault-Dorget, A. Marijnissen, and J. J. ter Meulen, J. Chem. Phys., 108, 9668 (1998). Photoionization Spectroscopy of Dichromium and Dimolybdenum: Ionization Potentials and Bond Energies.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 9668
-
-
Simard, B.1
Lebeault-Dorget, M.-A.2
Marijnissen, A.3
ter Meulen, J.J.4
-
50
-
-
33947253574
-
The Maximum Multiplicity of the Covalent Chemical Bond
-
B. O. Roos, A. C. Borin, and L. Gagliardi, Angew. Chem. Int. Ed., 46, 1469 (2007). The Maximum Multiplicity of the Covalent Chemical Bond.
-
(2007)
Angew. Chem. Int. Ed.
, vol.46
, pp. 1469
-
-
Roos, B.O.1
Borin, A.C.2
Gagliardi, L.3
-
51
-
-
27644437191
-
Synthesis of a Stable Compound with Fivefold Bonding between Two Chromium(I) Centers
-
T. Nguyen, A. D. Sutton, M. Brynda, J. C. Fettinger, G. J. Long, and P. P. Power, Science, 310, 844 (2005). Synthesis of a Stable Compound with Fivefold Bonding between Two Chromium(I) Centers.
-
(2005)
Science
, vol.310
, pp. 844
-
-
Nguyen, T.1
Sutton, A.D.2
Brynda, M.3
Fettinger, J.C.4
Long, G.J.5
Power, P.P.6
-
52
-
-
33746256479
-
The Quintuple Bond between Two Chromiums in PhCrCrPh (Ph = Phenyl). Trans-Bent Versus Linear Geometry: A Quantum Mechanical Study
-
M. Brynda, L. Gagliardi, P.-O. Widmark, P. P. Power, and B. O. Roos, Angew. Chem. Int. Ed., 45, 3804 (2006). The Quintuple Bond between Two Chromiums in PhCrCrPh (Ph = Phenyl). Trans-Bent Versus Linear Geometry: A Quantum Mechanical Study.
-
(2006)
Angew. Chem. Int. Ed.
, vol.45
, pp. 3804
-
-
Brynda, M.1
Gagliardi, L.2
Widmark, P.-O.3
Power, P.P.4
Roos, B.O.5
-
53
-
-
0002308141
-
Quadruple Bonds and Other Multiple Metal to Metal Bonds
-
F. A. Cotton, Chem. Soc. Rev., 4, 27 (1975). Quadruple Bonds and Other Multiple Metal to Metal Bonds.
-
(1975)
Chem. Soc. Rev.
, vol.4
, pp. 27
-
-
Cotton, F.A.1
-
54
-
-
33845379006
-
Structure of Dichromium Tetraacetate by Gas-Phase Electron-Diffraction
-
S. N. Ketkar and M. Fink, J. Am. Chem. Soc., 107, 338 (1985). Structure of Dichromium Tetraacetate by Gas-Phase Electron-Diffraction.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 338
-
-
Ketkar, S.N.1
Fink, M.2
-
55
-
-
0030602774
-
The Structure of Dichromium Tetraformate
-
K. Andersson, Jr., C. W. Bauschlicher, B. J. Persson, and B. O. Roos, Chem. Phys. Lett., 257, 238 (1996). The Structure of Dichromium Tetraformate.
-
(1996)
Chem. Phys. Lett.
, vol.257
, pp. 238
-
-
Andersson Jr., K.1
Bauschlicher, C.W.2
Persson, B.J.3
Roos, B.O.4
-
58
-
-
0000090267
-
Excitation Energies in the Nickel Atom Studied With the Complete Active Space SCF Method and Second-Order Perturbation Theory
-
K. Andersson and B. O. Roos, Chem. Phys. Lett., 191, 507 (1992). Excitation Energies in the Nickel Atom Studied With the Complete Active Space SCF Method and Second-Order Perturbation Theory.
-
(1992)
Chem. Phys. Lett.
, vol.191
, pp. 507
-
-
Andersson, K.1
Roos, B.O.2
-
61
-
-
0001446446
-
Uranium Triatomic Compounds XUY (X,Y = C,N,O): A Combined Multiconfigurational Second Order Perturbation and Density Functional Study
-
L. Gagliardi and B. O. Roos, Chem. Phys. Lett., 331, 229 (2000). Uranium Triatomic Compounds XUY (X,Y = C,N,O): A Combined Multiconfigurational Second Order Perturbation and Density Functional Study.
-
(2000)
Chem. Phys. Lett.
, vol.331
, pp. 229
-
-
Gagliardi, L.1
Roos, B.O.2
-
64
-
-
20944447655
-
A Theoretical Study of the Gas-Phase Chemi-Ionization Reaction between Uranium and Oxygen Atoms
-
144317
-
J. Paulovic, L. Gagliardi, J. M. Dyke, and K. Hirao, J. Chem. Phys., 122, 144317 (2005). A Theoretical Study of the Gas-Phase Chemi-Ionization Reaction between Uranium and Oxygen Atoms.
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Paulovic, J.1
Gagliardi, L.2
Dyke, J.M.3
Hirao, K.4
-
66
-
-
1842631247
-
2 in the Gas Phase
-
J. Han, V. Goncharov, L. A. Kaledin, A. V. Komissarov, and M. C. Heaven, J. Chem. Phys., 120, 5155 (2004). Electronic Spectroscopy and Ionization Potential of UO2 in the Gas Phase.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 5155
-
-
Han, J.1
Goncharov, V.2
Kaledin, L.A.3
Komissarov, A.V.4
Heaven, M.C.5
-
68
-
-
1642304108
-
On the Reaction of Uranium Atom with the Nitrogen Molecule: A Theoretical Study
-
L. Gagliardi, G. La Manna, and B. O. Roos, Faraday Discuss., 124, 63 (2003). On the Reaction of Uranium Atom with the Nitrogen Molecule: A Theoretical Study.
-
(2003)
Faraday Discuss
, vol.124
, pp. 63
-
-
Gagliardi, L.1
La Manna, G.2
Roos, B.O.3
-
69
-
-
1642364219
-
The Ground State and Electronic Spectrum of CuO - A Mystery
-
B. O. Roos, P.-O. Widmark, and L. Gagliardi, Faraday Discuss., 124, 57 (2003). The Ground State and Electronic Spectrum of CuO - A Mystery.
-
(2003)
Faraday Discuss
, vol.124
, pp. 57
-
-
Roos, B.O.1
Widmark, P.-O.2
Gagliardi, L.3
-
70
-
-
0037155580
-
Noble Gas-Actinide Compounds: Complexation of the CuO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices
-
J. Li, B. E. Bursten, B. Liang, and L. Andrews, Science, 259, 2242 (2002). Noble Gas-Actinide Compounds: Complexation of the CuO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices.
-
(2002)
Science
, vol.259
, pp. 2242
-
-
Li, J.1
Bursten, B.E.2
Liang, B.3
Andrews, L.4
-
71
-
-
5444249704
-
The Importance of Spin-Orbit Coupling and Electron Correlation in the Rationalization of the Ground State of the CuO Molecule
-
I. Infante and L. Visscher, J. Chem. Phys., 121, 5783 (2004). The Importance of Spin-Orbit Coupling and Electron Correlation in the Rationalization of the Ground State of the CuO Molecule.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5783
-
-
Infante, I.1
Visscher, L.2
-
72
-
-
0001197146
-
Comparison of Chemical Extractions and Laser Photoacoustic-Spectroscopy for the Determination of Plutonium Species in Near-Neutral Carbonate Solutions
-
R. Silva and H. Nitsche, Radiochim. Acta, 70, 377 (1995). Comparison of Chemical Extractions and Laser Photoacoustic-Spectroscopy for the Determination of Plutonium Species in Near-Neutral Carbonate Solutions.
-
(1995)
Radiochim. Acta
, vol.70
, pp. 377
-
-
Silva, R.1
Nitsche, H.2
-
73
-
-
0003432539
-
-
North Holland, Amsterdam
-
I. Grenthe, J. Fuger, R. Konings, R. Lemire, A. Muller, C. Nguyen-Trung, and H. Wanner, Chemical Thermodynamics of Uranium. North Holland, Amsterdam, 1992.
-
(1992)
Chemical Thermodynamics of Uranium
-
-
Grenthe, I.1
Fuger, J.2
Konings, R.3
Lemire, R.4
Muller, A.5
Nguyen-Trung, C.6
Wanner, H.7
-
75
-
-
0035889105
-
Do Perchlorate and Triflate Anions Bind to the Uranyl Cation in an Acidic Aqueous Medium? A Combined EXAFS and Quantum Mechanical Investigation
-
L. Sémon, C. Boehem, I. Billard, C. Hennig, K. Lützenkirchen, T. Reich, A. Rossberg, I. Rossini, and G. Wipff, Comput. Phys. Commun., 2, 591 (2001). Do Perchlorate and Triflate Anions Bind to the Uranyl Cation in an Acidic Aqueous Medium? A Combined EXAFS and Quantum Mechanical Investigation.
-
(2001)
Comput. Phys. Commun.
, vol.2
, pp. 591
-
-
Sémon, L.1
Boehem, C.2
Billard, I.3
Hennig, C.4
Lützenkirchen, K.5
Reich, T.6
Rossberg, A.7
Rossini, I.8
Wipff, G.9
-
76
-
-
0035796183
-
Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry
-
V. Vallet, U. Wahlgren, B. Schimmelpfenning, H. Moll, Z. Szabó, and I. Grenthe, Inorg. Chem., 40, 3516 (2001). Solvent Effects on Uranium(VI) Fluoride and Hydroxide Complexes Studied by EXAFS and Quantum Chemistry.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 3516
-
-
Vallet, V.1
Wahlgren, U.2
Schimmelpfenning, B.3
Moll, H.4
Szabó, Z.5
Grenthe, I.6
-
77
-
-
2342435292
-
Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution
-
J. Neuefeind, L. Soderholm, and S. Skanthakumar, J. Phys. Chem. A, 108, 2733 (2004). Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2733
-
-
Neuefeind, J.1
Soderholm, L.2
Skanthakumar, S.3
-
78
-
-
0042466368
-
Modeling of Uranyl Cation-Water Clusters
-
C. Clavaguéra-Sarrio, V. Brenner, S. Hoyau, C. J. Marsden, P. Millié, and J.-P. Dognon, J. Phys. Chem. B, 107, 3051 (2003). Modeling of Uranyl Cation-Water Clusters.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 3051
-
-
Clavaguéra-Sarrio, C.1
Brenner, V.2
Hoyau, S.3
Marsden, C.J.4
Milli, P.5
Dognon, J.-P.6
-
81
-
-
0000882945
-
Importance of Charge Transfer and Polarization Effects for the Modeling of Uranyl-Cation Complexes
-
L. Hemmingsen, P. Amara, E. Ansoborlo, and M. Field, J. Phys. Chem. A, 104, 4095 (2000). Importance of Charge Transfer and Polarization Effects for the Modeling of Uranyl-Cation Complexes.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 4095
-
-
Hemmingsen, L.1
Amara, P.2
Ansoborlo, E.3
Field, M.4
-
83
-
-
0035907429
-
A Theoretical Study of the Structure of Tricarbonatodioxouranate
-
L. Gagliardi, I. Grenthe, and B. O. Roos, Inorg. Chem., 40, 2976 (2001). A Theoretical Study of the Structure of Tricarbonatodioxouranate.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 2976
-
-
Gagliardi, L.1
Grenthe, I.2
Roos, B.O.3
-
84
-
-
0037060754
-
The Coordination of the Neptunyl Ion With Carbonate Ions and Water: A Theoretical Study
-
L. Gagliardi and B. O. Roos, Inorg. Chem., 41, 1315 (2002). The Coordination of the Neptunyl Ion With Carbonate Ions and Water: A Theoretical Study.
-
(2002)
Inorg. Chem.
, vol.41
, pp. 1315
-
-
Gagliardi, L.1
Roos, B.O.2
-
85
-
-
0000368082
-
A New Non-Empirical Force Field for Computer Simulations
-
A. Wallqvist and G. Karlström, Chem. Scripta, 29A, 131 (1989). A New Non-Empirical Force Field for Computer Simulations.
-
(1989)
Chem. Scripta
, vol.29 A
, pp. 131
-
-
Wallqvist, A.1
Karlström, G.2
-
86
-
-
0034316197
-
Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations
-
O. Engkvist, P.-O. Åstr and, and G. Karlström, Chem. Rev., 100, 4087 (2000). Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.
-
(2000)
Chem. Rev.
, vol.100
, pp. 4087
-
-
Engkvist, O.1
Åstr, P.-O.2
Karlström, G.3
-
87
-
-
26844509303
-
The Coordination of Uranyl in Water: A Combined Ab Initio and Molecular Simulation Study
-
D. Hagberg, G. Karlström, B. O. Roos, and L. Gagliardi, J. Am. Chem. Soc., 127 (2005). The Coordination of Uranyl in Water: A Combined Ab Initio and Molecular Simulation Study.
-
(2005)
J. Am. Chem. Soc.
, vol.127
-
-
Hagberg, D.1
Karlström, G.2
Roos, B.O.3
Gagliardi, L.4
-
88
-
-
4644318771
-
-
L. N. Gorokhov, A. M. Emelyanov, and Y. S. Khodeev, Teplofiz. Vys. Temp., 12, 1307 (1974).
-
(1974)
Teplofiz. Vys. Temp.
, vol.12
, pp. 1307
-
-
Gorokhov, L.N.1
Emelyanov, A.M.2
Khodeev, Y.S.3
-
89
-
-
66149178582
-
-
Private Communication
-
L. Andrews, Private Communication (2006).
-
(2006)
-
-
Andrews, L.1
-
90
-
-
66149178581
-
-
Private Communication
-
M. C. Heaven, Private Communication (2006).
-
(2006)
-
-
Heaven, M.C.1
-
91
-
-
0031002353
-
Experimental and Theoretical Evidence for the Formation of Several Uranium Hydride Molecules
-
P. F. Souter, G. P. Kushto, L. Andrews, and M. Neurock, J. Am. Chem. Soc., 119, 1682 (1997). Experimental and Theoretical Evidence for the Formation of Several Uranium Hydride Molecules.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1682
-
-
Souter, P.F.1
Kushto, G.P.2
Andrews, L.3
Neurock, M.4
-
92
-
-
0042749943
-
Ab Initio Studies of the Electronic Structure of the Diuranium Molecule
-
M. Pepper and B. E. Bursten, J. Am. Chem. Soc., 112, 7803 (1990). Ab Initio Studies of the Electronic Structure of the Diuranium Molecule.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 7803
-
-
Pepper, M.1
Bursten, B.E.2
-
93
-
-
4644237731
-
Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems
-
L. Gagliardi and P. Pyykkö, Angew. Chem. Int. Ed., 43, 1573 (2004). Theoretical Search for Very Short Metal-Actinide Bonds: NUIr and Isoelectronic Systems.
-
(2004)
Angew. Chem. Int. Ed.
, vol.43
, pp. 1573
-
-
Gagliardi, L.1
Pyykkö, P.2
-
94
-
-
3042826443
-
6 Molecular Species (M = Cr, Mo, W): A Transition from Halogenlike to Hydrogenlike Chemical Behavior for Gold
-
6 Molecular Species (M = Cr, Mo, W): A Transition from Halogenlike to Hydrogenlike Chemical Behavior for Gold.
-
(2004)
Chem. Phys. Phys. Chem.
, vol.6
, pp. 2904
-
-
Gagliardi, L.1
Pyykkö, P.2
-
96
-
-
1542434236
-
-
(version 1.00). [Online] Available, National Institute of Standards and Technology, Gaithersburg, Maryland
-
J. Sansonetti, W. Martin, and S. Young, Handbook of Basic Atomic Spectroscopic Data (version 1.00). [Online] Available: http://physics.nist.gov/Handbook., National Institute of Standards and Technology, Gaithersburg, Maryland, (2003).
-
(2003)
Handbook of Basic Atomic Spectroscopic Data
-
-
Sansonetti, J.1
Martin, W.2
Young, S.3
-
97
-
-
0000351206
-
The Molecular Structure of Molybdenum(II) Acetate
-
D. Lawton and R. Mason, J. Am. Chem. Soc., 87, 921 (1965). The Molecular Structure of Molybdenum(II) Acetate.
-
(1965)
J. Am. Chem. Soc.
, vol.87
, pp. 921
-
-
Lawton, D.1
Mason, R.2
-
99
-
-
0033958745
-
After 155 Years, A Crystalline Chromium Carboxylate With a Supershort Cr-Cr Bond
-
F. A. Cotton, E. A. Hillard, C. A. Murillo, and H.-C. Zhou, J. Am. Chem. Soc., 122, 416 (2000). After 155 Years, A Crystalline Chromium Carboxylate With a Supershort Cr-Cr Bond.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 416
-
-
Cotton, F.A.1
Hillard, E.A.2
Murillo, C.A.3
Zhou, H.-C.4
-
100
-
-
31644449788
-
Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to be Stable
-
B. O. Roos and L. Gagliardi, Inorg. Chem., 45, 803 (2006). Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to be Stable.
-
(2006)
Inorg. Chem.
, vol.45
, pp. 803
-
-
Roos, B.O.1
Gagliardi, L.2
-
101
-
-
0011734718
-
-
V. I. Bazhanov, S. A. Komarov, V. G. Sevast'yanov, M. V. Popik, N. T. Kutnetsov, and Y. S. Ezhov, Vysokochist. Veshchestva, 1, 109 (1990).
-
(1990)
Vysokochist. Veshchestva
, vol.1
, pp. 109
-
-
Bazhanov, V.I.1
Komarov, S.A.2
Sevast'yanov, V.G.3
Popik, M.V.4
Kutnetsov, N.T.5
Ezhov, Y.S.6
-
102
-
-
0035807688
-
A Structural and Vibrational Study of Uranium(III) Molecules by Density Functional Methods
-
L. Joubert and P. Maldivi, J. Phys Chem. A, 105, 9068 (2001). A Structural and Vibrational Study of Uranium(III) Molecules by Density Functional Methods.
-
(2001)
J. Phys Chem. A
, vol.105
, pp. 9068
-
-
Joubert, L.1
Maldivi, P.2
|