-
1
-
-
0032148913
-
Small Carbon Clusters: Spectroscopy, Structure, and Energetics
-
Saykally, R. J. Small Carbon Clusters: Spectroscopy, Structure, and Energetics Chem. Rev. 1998, 98, 2313-2358
-
(1998)
Chem. Rev.
, vol.98
, pp. 2313-2358
-
-
Saykally, R.J.1
-
2
-
-
0346094024
-
Hepta- and Octacoordinated Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation
-
Zhai, H. J.; Alexandrova, A. N.; Birch, K. A.; Boldyrev, A. I.; Wang, L. S. Hepta- and Octacoordinated Boron in Molecular Wheels of Eight- and Nine-Atom Boron Clusters: Observation and Confirmation Angew. Chem., Int. Ed. 2003, 42, 6004-6008
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 6004-6008
-
-
Zhai, H.J.1
Alexandrova, A.N.2
Birch, K.A.3
Boldyrev, A.I.4
Wang, L.S.5
-
3
-
-
0344875968
-
Hydrocarbon Analogues of Boron Clusters - Planarity, Aromaticity and Antiaromaticity
-
Zhai, H. J.; Kiran, B.; Li, J.; Wang, L. S. Hydrocarbon Analogues of Boron Clusters-Planarity, Aromaticity and Antiaromaticity Nat. Mater. 2003, 2, 827-833
-
(2003)
Nat. Mater.
, vol.2
, pp. 827-833
-
-
Zhai, H.J.1
Kiran, B.2
Li, J.3
Wang, L.S.4
-
6
-
-
77649092958
-
- Cluster
-
- Cluster Nat. Chem. 2010, 2, 202-206
-
(2010)
Nat. Chem.
, vol.2
, pp. 202-206
-
-
Huang, W.1
Sergeeva, A.P.2
Zhai, H.J.3
Averkiev, B.B.4
Wang, L.S.5
Boldyrev, A.I.6
-
7
-
-
84858966783
-
-: Negatively Charged Boron Clusters Continue to Be Planar at 21
-
-: Negatively Charged Boron Clusters Continue to Be Planar at 21 J. Chem. Phys. 2012, 136, 104310
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 104310
-
-
Piazza, Z.A.1
Li, W.L.2
Romanescu, C.3
Sergeeva, A.P.4
Wang, L.S.5
Boldyrev, A.I.6
-
8
-
-
84868152416
-
-: All-Boron Analogues of Anthracene and Phenanthrene
-
-: All-Boron Analogues of Anthracene and Phenanthrene J. Am. Chem. Soc. 2012, 134, 18065-18073
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 18065-18073
-
-
Sergeeva, A.P.1
Piazza, Z.A.2
Romanescu, C.3
Li, W.L.4
Boldyrev, A.I.5
Wang, L.S.6
-
10
-
-
12844260708
-
20 As the Embryo of Single-Walled Boron Nanotubes
-
20 As the Embryo of Single-Walled Boron Nanotubes Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 961
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.102
, pp. 961
-
-
Kiran, B.1
Bulusu, S.2
Zhai, H.J.3
Yoo, S.4
Zeng, X.C.5
Wang, L.S.6
-
11
-
-
36148947514
-
Boron Cluster Cations: Transition from Planar to Cylindrical Structures
-
Oger, E.; Crawford, N. R. M.; Kelting, R.; Weis, P.; Kappes, M. M.; Ahlrichs, R. Boron Cluster Cations: Transition from Planar to Cylindrical Structures Angew. Chem., Int. Ed. 2007, 46, 8503-8506
-
(2007)
Angew. Chem., Int. Ed.
, vol.46
, pp. 8503-8506
-
-
Oger, E.1
Crawford, N.R.M.2
Kelting, R.3
Weis, P.4
Kappes, M.M.5
Ahlrichs, R.6
-
14
-
-
84858957274
-
14: An All-Boron Fullerene
-
14: An All-Boron Fullerene J. Chem. Phys. 2012, 136, 104301
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 104301
-
-
Cheng, L.1
-
15
-
-
33747761588
-
All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building Blocks in Chemistry
-
Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H. J.; Wang, L. S. All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building Blocks in Chemistry Coord. Chem. Rev. 2006, 250, 2811-2866
-
(2006)
Coord. Chem. Rev.
, vol.250
, pp. 2811-2866
-
-
Alexandrova, A.N.1
Boldyrev, A.I.2
Zhai, H.J.3
Wang, L.S.4
-
17
-
-
0000790034
-
- (X = B, Al, Ga) Species
-
- (X = B, Al, Ga) Species Struct. Chem. 2002, 13, 141-148
-
(2002)
Struct. Chem.
, vol.13
, pp. 141-148
-
-
Kuznetsov, A.E.1
Boldyrev, A.I.2
-
21
-
-
80053157918
-
-
-
- Angew. Chem., Int. Ed. 2011, 50, 9334-9337
-
(2011)
Angew. Chem., Int. Ed.
, vol.50
, pp. 9334-9337
-
-
Romanescu, C.1
Galeev, T.R.2
Li, W.L.3
Boldyrev, A.I.4
Wang, L.S.5
-
22
-
-
84862909351
-
- (M = Rh, Ir)
-
- (M = Rh, Ir) J. Am. Chem. Soc. 2012, 134, 165-168
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 165-168
-
-
Li, W.L.1
Romanescu, C.2
Galeev, T.R.3
Piazza, Z.A.4
Boldyrev, A.I.5
Wang, L.S.6
-
23
-
-
84863116693
-
- Anions
-
- Anions Angew. Chem., Int. Ed. 2012, 51, 2101-2105
-
(2012)
Angew. Chem., Int. Ed.
, vol.51
, pp. 2101-2105
-
-
Galeev, T.R.1
Romanescu, C.2
Li, W.L.3
Wang, L.S.4
Boldyrev, A.I.5
-
24
-
-
84869490181
-
-
-
- J. Organomet. Chem. 2012, 721-722, 148-154
-
(2012)
J. Organomet. Chem.
, vol.721-722
, pp. 148-154
-
-
Romanescu, C.1
Galeev, T.R.2
Sergeeva, A.P.3
Li, W.L.4
Wang, L.S.5
Boldyrev, A.I.6
-
25
-
-
84876147115
-
Geometric and Electronic Factors in the Rational Design of Transition-Metal-Centered Boron Molecular Wheels
-
Romanescu, C.; Galeev, T. R.; Li, W. L.; Boldyrev, A. I.; Wang, L. S. Geometric and Electronic Factors in the Rational Design of Transition-Metal-Centered Boron Molecular Wheels J. Chem. Phys. 2013, 138, 134315
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 134315
-
-
Romanescu, C.1
Galeev, T.R.2
Li, W.L.3
Boldyrev, A.I.4
Wang, L.S.5
-
26
-
-
84903362172
-
- (n = 3-8)
-
- (n = 3-8) J. Chem. Phys. 2013, 139, 104312
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 104312
-
-
Li, W.L.1
Ivanov, A.S.2
Federič, J.3
Romanescu, C.4
Černušák, I.5
Boldyrev, A.I.6
Wang, L.S.7
-
27
-
-
84860142450
-
What Is the Maximum Coordination Number in a Planar Structure?
-
Heine, T.; Merino, G. What Is the Maximum Coordination Number in a Planar Structure? Angew. Chem., Int. Ed. 2012, 51, 4275-4276
-
(2012)
Angew. Chem., Int. Ed.
, vol.51
, pp. 4275-4276
-
-
Heine, T.1
Merino, G.2
-
30
-
-
12144289106
-
Synthesis and Characterization of Hypoelectronic Rhenaboranes. Analysis of the Geometric and Electronic Structures of Species Following Neither Borane Nor Metal Cluster Electron-Counting Paradigms
-
Le Guennic, B.; Jiao, H.; Kahlal, S.; Saillard, J. Y.; Halet, J. F.; Ghosh, S.; Shang, M.; Beatty, A. M.; Rheingold, A. L.; Fehlner, T. P. Synthesis and Characterization of Hypoelectronic Rhenaboranes. Analysis of the Geometric and Electronic Structures of Species Following Neither Borane Nor Metal Cluster Electron-Counting Paradigms J. Am. Chem. Soc. 2004, 126, 3203-3217
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 3203-3217
-
-
Le Guennic, B.1
Jiao, H.2
Kahlal, S.3
Saillard, J.Y.4
Halet, J.F.5
Ghosh, S.6
Shang, M.7
Beatty, A.M.8
Rheingold, A.L.9
Fehlner, T.P.10
-
31
-
-
0035913706
-
5]: The Missing Link Connecting (p-2) Skeletal Electron Pair Hypoelectronic Rhenaboranes and 24-Valence Electron Triple-Decker Complexes
-
5]: The Missing Link Connecting (p-2) Skeletal Electron Pair Hypoelectronic Rhenaboranes and 24-Valence Electron Triple-Decker Complexes J. Am. Chem. Soc. 2001, 123, 9188-9189
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 9188-9189
-
-
Ghosh, S.1
Beatty, A.M.2
Fehlner, T.P.3
-
38
-
-
0000989876
-
Photoelectron Spectra of Aluminum Cluster Anions: Temperature Effects and Ab Initio Simulations
-
Akola, J.; Manninen, M.; Hakkinen, H.; Landman, U.; Li, X.; Wang, L. S. Photoelectron Spectra of Aluminum Cluster Anions: Temperature Effects and Ab Initio Simulations Phys. Rev. B 1999, 60, R11297-R11300
-
(1999)
Phys. Rev. B
, vol.60
, pp. R11297-R11300
-
-
Akola, J.1
Manninen, M.2
Hakkinen, H.3
Landman, U.4
Li, X.5
Wang, L.S.6
-
39
-
-
65549126417
-
Probing the 2D to 3D Structural Transition in Gold Cluster Anions Using Argon Tagging
-
Huang, W.; Wang, L. S. Probing the 2D to 3D Structural Transition in Gold Cluster Anions Using Argon Tagging Phys. Rev. Lett. 2009, 102, 153401
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 153401
-
-
Huang, W.1
Wang, L.S.2
-
40
-
-
0001475454
-
Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model
-
Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
41
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
42
-
-
33745770836
-
Ab Initio Effective Core Potentials for Molecular Calculations - Potentials for the Transition-Metal Atoms Sc to Hg
-
Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations-Potentials for the Transition-Metal Atoms Sc to Hg J. Chem. Phys. 1985, 82, 270-283
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 270-283
-
-
Hay, P.J.1
Wadt, W.R.2
-
43
-
-
4143095330
-
Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
-
Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
-
44
-
-
33746614482
-
Gaussian-Basis Sets for Use in Correlated Molecular Calculations 0.1. The Atoms Boron through Neon and Hydrogen
-
Dunning, T. H. Gaussian-Basis Sets for Use in Correlated Molecular Calculations 0.1. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, T.H.1
-
45
-
-
84944675147
-
Ab-Initio Energy-Adjusted Pseudopotentials for Elements of Groups 13-17
-
Bergner, A.; Dolg, M.; Kuchle, W.; Stoll, H.; Preuss, H. Ab-Initio Energy-Adjusted Pseudopotentials for Elements of Groups 13-17 Mol. Phys. 1993, 80, 1431-1441
-
(1993)
Mol. Phys.
, vol.80
, pp. 1431-1441
-
-
Bergner, A.1
Dolg, M.2
Kuchle, W.3
Stoll, H.4
Preuss, H.5
-
47
-
-
0041857031
-
Relativistic and Correlation-Effects for Element 105 (Hahnium, Ha) - A Comparative-Study of M and Mo (M = Nb, Ta, Ha) Using Energy-Adjusted Abinitio Pseudopotentials
-
Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. Relativistic and Correlation-Effects for Element 105 (Hahnium, Ha)-A Comparative-Study of M and Mo (M = Nb, Ta, Ha) Using Energy-Adjusted Abinitio Pseudopotentials J. Phys. Chem. 1993, 97, 5852-5859
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 5852-5859
-
-
Dolg, M.1
Stoll, H.2
Preuss, H.3
Pitzer, R.M.4
-
48
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
49
-
-
5944261746
-
Density-Functional Approximation for the Correlation-Energy of the Inhomogeneous Electron-Gas
-
Perdew, J. P. Density-Functional Approximation for the Correlation-Energy of the Inhomogeneous Electron-Gas Phys. Rev. B 1986, 33, 8822-8824
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822-8824
-
-
Perdew, J.P.1
-
50
-
-
42149130830
-
n (n = 1-5): Photoelectron Spectroscopy and Density Functional Calculations
-
n (n = 1-5): Photoelectron Spectroscopy and Density Functional Calculations J. Am. Chem. Soc. 2008, 130, 5167-5177
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 5167-5177
-
-
Zhai, H.J.1
Li, S.2
Dixon, D.A.3
Wang, L.S.4
-
51
-
-
84861760240
-
- (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations
-
- (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations J. Phys. Chem. A 2012, 116, 5256-5271
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 5256-5271
-
-
Li, S.1
Zhai, H.J.2
Wang, L.S.3
Dixon, D.A.4
-
52
-
-
50849126065
-
Developing Paradigms of Chemical Bonding: Adaptive Natural Density Partitioning
-
Zubarev, D. Y.; Boldyrev, A. I. Developing Paradigms of Chemical Bonding: Adaptive Natural Density Partitioning Phys. Chem. Chem. Phys. 2008, 10, 5207-5217
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 5207-5217
-
-
Zubarev, D.Y.1
Boldyrev, A.I.2
-
54
-
-
84856719559
-
Is Graphene Aromatic?
-
Popov, I. A.; Bozhenko, K. V.; Boldyrev, A. I. Is Graphene Aromatic? Nano Res. 2012, 5, 117-123
-
(2012)
Nano Res.
, vol.5
, pp. 117-123
-
-
Popov, I.A.1
Bozhenko, K.V.2
Boldyrev, A.I.3
-
55
-
-
84876723949
-
"Benzation" of Graphene upon Addition of Monovalent Chemical Species
-
Popov, I. A.; Li, Y.; Chen, Z.; Boldyrev, A. I. "Benzation" of Graphene upon Addition of Monovalent Chemical Species Phys. Chem. Chem. Phys. 2013, 15, 6842-6848
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 6842-6848
-
-
Popov, I.A.1
Li, Y.2
Chen, Z.3
Boldyrev, A.I.4
-
57
-
-
0011083499
-
Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint Chem. Rev. 1988, 88, 899-926
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
58
-
-
0037833475
-
Optimized Slater-Type Basis Sets for the Elements 1-118
-
Van Lenthe, E.; Baerends, E. J. Optimized Slater-Type Basis Sets for the Elements 1-118 J. Comput. Chem. 2003, 24, 1142-1156
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1142-1156
-
-
Van Lenthe, E.1
Baerends, E.J.2
-
59
-
-
20644438873
-
Chemistry with ADF
-
te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Guerra, C.F.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
60
-
-
0032221816
-
Towards an Order-N DFT Method
-
Guerra, C. F.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Towards an Order-N DFT Method Theor. Chem. Acc. 1998, 99, 391-403
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 391-403
-
-
Guerra, C.F.1
Snijders, J.G.2
Te Velde, G.3
Baerends, E.J.4
-
61
-
-
84924356308
-
Theoretical Chemistry
-
Vrije Universiteit: Amsterdam, The Netherlands
-
ADF 2010; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands, 2010, (http://www.scm.com).
-
(2010)
ADF 2010
-
-
-
63
-
-
0004203089
-
-
CAOS/CAMM Center: Nijmegen, The Netherlands
-
Schaftenaar, G. MOLDEN 3.4; CAOS/CAMM Center: Nijmegen, The Netherlands, 1998.
-
(1998)
MOLDEN 3.4
-
-
Schaftenaar, G.1
-
64
-
-
84924356307
-
-
http://www.chemcraftprog.com.
-
-
-
-
65
-
-
78650811281
-
-
Swiss National Supercomputing Centre: Manno, Switzerland
-
Varetto, U. Molekel 5.4.0.8; Swiss National Supercomputing Centre: Manno, Switzerland, 2011.
-
(2011)
Molekel 5.4.0.8
-
-
Varetto, U.1
-
66
-
-
0011702661
-
Open-Shell Coupled-Cluster Theory
-
Jayatilaka, D.; Lee, T. J. Open-Shell Coupled-Cluster Theory J. Chem. Phys. 1993, 98, 9734-9747
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 9734-9747
-
-
Jayatilaka, D.1
Lee, T.J.2
-
68
-
-
84990713479
-
A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods
-
Lee, T. J.; Taylor, P. R. A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods Int. J. Quantum Chem. 1989, 199-207
-
(1989)
Int. J. Quantum Chem.
, pp. 199-207
-
-
Lee, T.J.1
Taylor, P.R.2
-
69
-
-
0000529086
-
+ Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity
-
+ Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity J. Phys. Chem. A 2000, 104, 397-403
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 397-403
-
-
Fowler, J.E.1
Ugalde, J.M.2
-
71
-
-
79957509116
-
+ through Chemical Bonding Analysis
-
+ through Chemical Bonding Analysis Chem. Commun. 2011, 47, 6242-6244
-
(2011)
Chem. Commun.
, vol.47
, pp. 6242-6244
-
-
Martinez-Guajardo, G.1
Sergeeva, A.P.2
Boldyrev, A.I.3
Heine, T.4
Ugalde, J.M.5
Merino, G.6
-
72
-
-
77955320554
-
-: An Aromatic Wankel Motor
-
-: An Aromatic Wankel Motor Angew. Chem., Int. Ed. 2010, 49, 5668-5671
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 5668-5671
-
-
Jimenez-Halla, J.O.C.1
Islas, R.2
Heine, T.3
Merino, G.4
-
73
-
-
0001473932
-
High Oxidation State Chemistry of Iron, Cobalt, and Nickel
-
Leavason, W.; McAuliffe, C. A. High Oxidation State Chemistry of Iron, Cobalt, and Nickel Coord. Chem. Rev. 1974, 12, 151-184
-
(1974)
Coord. Chem. Rev.
, vol.12
, pp. 151-184
-
-
Leavason, W.1
McAuliffe, C.A.2
|