Adem Halil Kulahlioglu & Lubos Mitas. (2019) A quantum Monte Carlo study of the molybdenum dimer (Mo2). Computational and Theoretical Chemistry 1170, pages 112642.
Crossref
M. Spivak, V. Arcisauskaite, X. López, J. E. McGrady & C. de Graaf. (2017) A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains. Dalton Transactions 46:19, pages 6202-6211.
Crossref
M. Chandler Bennett, A.H. Kulahlioglu & L. Mitas. (2017) A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems. Chemical Physics Letters 667, pages 74-78.
Crossref
Daniel J. Matthew, Sang Hoon Oh, Andrew Sevy & Michael D. Morse. (2016) The bond length and bond energy of gaseous CrW. The Journal of Chemical Physics 144:21.
Crossref
Rolf Würdemann, Henrik H. Kristoffersen, Michael Moseler & Michael Walter. (2015) Density functional theory and chromium: Insights from the dimers. The Journal of Chemical Physics 142:12.
Crossref
Vaida Arcisauskaite, Mariano Spivak & John E. McGrady. (2015) Structure and bonding in trimetallic arrays containing a Cr–Cr quadruple bond: A challenge to density functional theory. Inorganica Chimica Acta 424, pages 293-299.
Crossref
Olha Krechkivska, Michael D. Morse, Apostolos Kalemos & Aristides Mavridis. (2012) Electronic spectroscopy and electronic structure of diatomic TiFe. The Journal of Chemical Physics 137:5.
Crossref
Kenta Hongo & Ryo Maezono. (2011) A benchmark quantum Monte Carlo study of the ground state chromium dimer. International Journal of Quantum Chemistry 112:5, pages 1243-1255.
Crossref
T. Nakazawa, T. Igarashi, T. Tsuru & Y. Kaji. (2011) Density functional investigation of Fe clusters (n≤ 6) with Cr substitutions: UB3LYP/LanL2DZ calculation. Computational Materials Science 50:3, pages 982-990.
Crossref
P. Ruiz-Díaz, J. L. Ricardo-Chávez, J. Dorantes-Dávila & G. M. Pastor. (2010) Magnetism of small Cr clusters: Interplay between structure, magnetic order, and electron correlations. Physical Review B 81:22.
Crossref
Thomas Müller. (2009) Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited. The Journal of Physical Chemistry A 113:45, pages 12729-12740.
Crossref
Marcin Brynda, Laura Gagliardi & Björn O. Roos. (2009) Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry. Chemical Physics Letters 471:1-3, pages 1-10.
Crossref
Nathan E. Schultz, Yan Zhao & Donald G. Truhlar. (2005) Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations. The Journal of Physical Chemistry A 109:19, pages 4388-4403.
Crossref
D.R. Salahub, A. Goursot, J. Weber, A.M. Köster & A. Vela. 2005. Theory and Applications of Computational Chemistry. Theory and Applications of Computational Chemistry
1079
1097
.
Wenqin Zhang, Xiaorong Ran, Haitao Zhao & Lichang Wang. (2004) The nonmetallicity of molybdenum clusters. The Journal of Chemical Physics 121:16, pages 7717-7724.
Crossref
Xiaoying Yuan, Kunio Takahashi, Yifang Ouyang & Tadao Onzawa. (2003) Development of a modified embedded atom method for bcc transition metals. Journal of Physics: Condensed Matter 15:50, pages 8917-8926.
Crossref
M. Valiev, E. J. Bylaska & J. H. Weare. (2003) Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method. The Journal of Chemical Physics 119:12, pages 5955-5964.
Crossref
Xiaoying YUAN, Kunio TAKAHASHI & Tadao ONZAWA. (2002) Formalism of Modified Embedded Atom Method in Application to Dimer Systems. Fundamental Study of Applicability of Modified Embedded Atom Method to Joining and Adhesion Problems. Report 1.. QUARTERLY JOURNAL OF THE JAPAN WELDING SOCIETY 20:1, pages 63-67.
Crossref
N. Desmarais, F. A. Reuse & S. N. Khanna. (2000) Magnetic coupling in neutral and charged Cr2, Mn2, and CrMn dimers. The Journal of Chemical Physics 112:13, pages 5576-5584.
Crossref
Reinaldo Pis Diez. (2000) Density functional study of small molybdenum clusters. International Journal of Quantum Chemistry 76:1, pages 105-112.
Crossref
B. V. Reddy, S. N. Khanna & P. Jena. (1999)
Structure and magnetic ordering in
and
clusters
. Physical Review B 60:23, pages 15597-15600.
Crossref
M. Valiev & J. H. Weare. (1999) The Projector-Augmented Plane Wave Method Applied to Molecular Bonding. The Journal of Physical Chemistry A 103:49, pages 10588-10601.
Crossref
E.J. ThomasIIIIII, J.S. Murray, C.J. O'Connor & P. Politzer. (1999) The Cr2 molecule: some perspectives. Journal of Molecular Structure: THEOCHEM 487:1-2, pages 177-182.
Crossref
John E. McGrady & Robert Stranger. (1999) Redox-Induced Formation and Cleavage of O−O σ and π Bonds in a Peroxo-Bridged Manganese Dimer: A Density Functional Study. Inorganic Chemistry 38:3, pages 550-558.
Crossref
Holger Dachsel, Robert J. Harrison & David A. Dixon. (1998)
Multireference Configuration Interaction Calculations on Cr
2
: Passing the One Billion Limit in MRCI/MRACPF Calculations
. The Journal of Physical Chemistry A 103:1, pages 152-155.
Crossref
John E. McGrady, Robert Stranger & Timothy Lovell. (1998)
Electronic Structure of Face- and Edge-Shared Bioctahedral Systems: A Comparison of M
2
Cl
9
3-
and M
2
Cl
10
4-
, M = Cr, Mo, W
. Inorganic Chemistry 37:15, pages 3802-3808.
Crossref
Benoit Simard, Marie-Ange Lebeault-Dorget, Adrian Marijnissen & J. J. ter Meulen. (1998) Photoionization spectroscopy of dichromium and dimolybdenum: Ionization potentials and bond energies. The Journal of Chemical Physics 108:23, pages 9668-9674.
Crossref
S Roszak & H Chojnacki. (1998) The performance of the density functional theory on reaction pathways requiring the multideterminantal description. Computers & Chemistry 22:1, pages 3-6.
Crossref
John E. McGrady, Robert Stranger & Timothy Lovell. (1997)
Broken-Symmetry and Approximate Spin-Projected Potential Energy Curves for Bimetallic Systems: A Density Functional Study of M
2
Cl
9
, M = Cr
III
, Mo
III
, W
III
, and Re
IV
. The Journal of Physical Chemistry A 101:35, pages 6265-6272.
Crossref
John E. McGrady, Timothy Lovell & Robert Stranger. (1997) Probing the Balance between Localization and Delocalization of the Metal-Based Electrons in Face-Shared Bioctahedral Complexes. Inorganic Chemistry 36:15, pages 3242-3247.
Crossref
Attila Bérces. (1997) The structures and vibrational frequencies of small clusters of transition metal and main group elements A gradient corrected density functional study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53:8, pages 1257-1272.
Crossref
J. Piechota & M. Suffczyński. (1997) Density Functional Study of the First-Row Transition-Metal Monoxides*. Zeitschrift für Physikalische Chemie 200:1-2, pages 39-49.
Crossref
J. Piechota & M. Suffczyński. (1996) Density Functional Study of the First-Row Transition-Metal Monoxides*. Zeitschrift für Physikalische Chemie 1:1, pages 39-49.
Crossref
Timothy Lovell, John E. McGrady, Robert Stranger & Stuart A. Macgregor. (1996) Optimized Structures of Bimetallic Systems: A Comparison of Full- and Broken-Symmetry Density Functional Calculations. Inorganic Chemistry 35:11, pages 3079-3080.
Crossref
Brett I. Dunlap. 1996. Density Functional Theory of Molecules, Clusters, and Solids. Density Functional Theory of Molecules, Clusters, and Solids
97
121
.
Kenneth E. Edgecombe & Axel D. Becke. (1995) Cr2 in density-functional theory: approximate spin projection. Chemical Physics Letters 244:5-6, pages 427-432.
Crossref
A. Goursot, J. P. Malrieu & D. R. Salahub. (1995) Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions. Theoretica Chimica Acta 91:3-4, pages 225-236.
Crossref
B. Delley. 1995. Modern Density Functional Theory - A Tool for Chemistry. Modern Density Functional Theory - A Tool for Chemistry
221
254
.
Charles W. BauschlicherJr.Jr. & Harry Partridge. (1994) Cr2 revisited. Chemical Physics Letters 231:2-3, pages 277-282.
Crossref
J. Piechota & M. Suffczyński. (1993) Electronic structure of the CoO molecule. Physical Review A 48:4, pages 2679-2685.
Crossref
Carlos Sosa, Chengteh Lee, George Fitzgerald & Robert A. Eades. (1993) Chemical applications of density functional theory: F−3 anion dissociation (F−3 → F2 + F−). Chemical Physics Letters 211:2-3, pages 265-271.
Crossref
Andreas Görling. (1993) Symmetry in density-functional theory. Physical Review A 47:4, pages 2783-2799.
Crossref
T. Bastug, W. D. Sepp, B. Fricke, D. Heinemann & D. Kolb. (1992) Electronic structure calculations of small Al n (n=2?8) clusters. Zeitschrift f�r Physik D Atoms, Molecules and Clusters 22:3, pages 641-644.
Crossref
Ewa Broclawik & Dennis R. Salahub. (1992) Quintet electronic states of MoO: Gaussian density functional calculations. International Journal of Quantum Chemistry 44:S26, pages 393-399.
Crossref
J. Andzelm & E. Wimmer. (1992) Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies. The Journal of Chemical Physics 96:2, pages 1280-1303.
Crossref
B. Delley. (1991) Analytic energy derivatives in the numerical local-density-functional approach. The Journal of Chemical Physics 94:11, pages 7245-7250.
Crossref
Gustavo E. Scuseria. (1991) Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2. The Journal of Chemical Physics 94:1, pages 442-447.
Crossref
Saba M. Mattar & William Hamilton. (1991) The ground and some excited state geometries of vanadium monocarbonyl by local-spin-density LCAO techniques. Journal of Molecular Structure: THEOCHEM 226:1-2, pages 147-155.
Crossref
Brett I. Dunlap. 1991. Density Functional Methods in Chemistry. Density Functional Methods in Chemistry
49
60
.
Tom Ziegler & Vincenzo Tschinke. 1991. Density Functional Methods in Chemistry. Density Functional Methods in Chemistry
139
154
.
Vincenzo Tschinke & Tom Ziegler. (1990) On the different representations of the hole-correlation functions in the Hartree–Fock and the Hartree–Fock–Slater methods and their influence on bond energy calculations. The Journal of Chemical Physics 93:11, pages 8051-8060.
Crossref
V. Musolino, M. Toscano & N. Russo. (2004)
Electronic structure and photoelectron spectra of Sb
2
and Sb
4
from local‐spin‐density calculations. Model potential for Sb
. Journal of Computational Chemistry 11:8, pages 924-929.
Crossref
Bruce E. Bursten & William F. Schneider. 1990. Metal-Metal Bonds and Clusters in Chemistry and Catalysis. Metal-Metal Bonds and Clusters in Chemistry and Catalysis
19
39
.
R. O. Jones & O. Gunnarsson. (1989) The density functional formalism, its applications and prospects. Reviews of Modern Physics 61:3, pages 689-746.
Crossref
S.P. Mehandru & Alfred B. Anderson. (1989) Binding and orientations of O2 on Ag(100) and Pb/Ag(100). Surface Science 216:1-2, pages 105-124.
Crossref
Seongbok Lee, D. M. Bylander & Leonard Kleinman. (1988)
Dissociation energy of
and
. Physical Review B 37:17, pages 10035-10038.
Crossref
T Halicioglu & C W BauschlicherJrJr. (1988) Physics of microclusters. Reports on Progress in Physics 51:6, pages 883-921.
Crossref
C. Foglia. 1988. Molecules in Physics, Chemistry, and Biology. Molecules in Physics, Chemistry, and Biology
287
310
.
P. Fantucci & J. Koutecký. 1988. Elemental and Molecular Clusters. Elemental and Molecular Clusters
125
147
.
K. Hilpert & R. Ruthardt. (2014)
Determination of the Dissociation Energy of the Cr
2
Molecule
. Berichte der Bunsengesellschaft für physikalische Chemie 91:7, pages 724-731.
Crossref
Tom Ziegler, Vincenzo Tschinke & Axel Becke. (1987) A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method. Polyhedron 6:4, pages 685-693.
Crossref
A. P. Klyagina, V. D. Fursova, A. A. Levin & G. L. Gutsev. (1987) The chemical bond in dimers of group V and group VII transition metals. Journal of Structural Chemistry 28:1, pages 31-37.
Crossref
Dennis R. Salahub. 1987. Advances in Chemical Physics. Advances in Chemical Physics
447
520
.
Brett I. Dunlap. 1987. Advances in Chemical Physics. Advances in Chemical Physics
287
318
.
R Harris & B N McMaster. (1986)
Electronic structure of icosahedral and cubo-octahedral Fe
13
clusters
. Journal of Physics C: Solid State Physics 19:36, pages 7217-7229.
Crossref
W. von Niessen. (1986) Ionization energies of the transition metal diatomics Cu2, Ag2, Cr2, and Mo2: A Green’s function investigation. The Journal of Chemical Physics 85:1, pages 337-345.
Crossref
A. D. Becke. (1986) Density functional calculations of molecular bond energies. The Journal of Chemical Physics 84:8, pages 4524-4529.
Crossref
A. D. Becke. (1986) Completely numerical calculations on diatomic molecules in the local-density approximation. Physical Review A 33:4, pages 2786-2788.
Crossref
A. Selmani, J. Andzelm & D. R. Salahub. (2004)
Chemisorption of O and O
2
on Ag(110): An
LCGTO
‐
LSD
cluster study
. International Journal of Quantum Chemistry 29:4, pages 829-842.
Crossref
Brett I. Dunlap & Michael Cook. (2004)
Lcao‐
X
α calculations of rotational energy barriers—prototypes of chemical reactions
. International Journal of Quantum Chemistry 29:4, pages 767-777.
Crossref
Boyd A. Waite & Brett I. Dunlap. (1986) The photodissociation of ClCN: A theoretical determination of the rotational state distribution of the CN fragment. The Journal of Chemical Physics 84:3, pages 1391-1396.
Crossref
J.A. Connor. 1986. Metal Clusters in Catalysis. Metal Clusters in Catalysis
33
41
.
Dennis R. Salahub. 1986. Applied Quantum Chemistry. Applied Quantum Chemistry
185
212
.
E. Radzio, J. Andzelm & D. R. Salahub. (2004)
Compact basis sets for LCAO‐LSD calculations. Part II: Tests for Cr
2
and Ni
4
. Journal of Computational Chemistry 6:6, pages 533-537.
Crossref
J. Andzelm, E. Radzio & D. R. Salahub. (2004) Compact basis sets for LCAO‐LSD calculations. Part I: Method and bases for Sc to Zn. Journal of Computational Chemistry 6:6, pages 520-532.
Crossref
Jan Andzelm, Elżbieta Radzio & Dennis R. Salahub. (1985) Model potential calculations for second-row transition metal molecules within the local-spin-density method. The Journal of Chemical Physics 83:9, pages 4573-4580.
Crossref
H. Jörg & N. Rösch. (1985) On the bonding in transition-metal compounds: A comparison of LDF and HF results for Ni(CO)4. Chemical Physics Letters 120:4-5, pages 359-362.
Crossref
A. Selmani, J.M. Sichel & D.R. Salahub. (1985) Chemisorption of O2 ON Ag(110): A molecular orbital cluster study. Surface Science 157:1, pages 208-232.
Crossref
M. Moskovits, W. Limm & T. Mejean. (1985) A weakly bound metastable state of Cr2: Possible evidence for a double minimum ground state. The Journal of Chemical Physics 82:11, pages 4875-4879.
Crossref
D.R. Salahub & N.A. Baykara. (1985) LCAO-local-spin-density calculations for V2 and Mn2. Surface Science 156, pages 605-614.
Crossref
Valentina D. Fursova, Alla P. Klyagina, Alexandr A. Levin & Gennadii L. Gutsev. (1985) Discrete variational Xα calculations for Sc2 and Ti2. Chemical Physics Letters 116:4, pages 317-322.
Crossref
H. Jörg, N. Rösch, J.R. Sabin & B.I. Dunlap. (1985) Basis sets in the LCAO Xα method. On the use of bond-centered basis functions in second-row homonuclear diatomics. Chemical Physics Letters 114:5-6, pages 529-535.
Crossref
W. WeltnerJr.Jr. & R. J. Van Zee. 1985. Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules
1
16
.