31. Wilbur DS, Chyan M-K, Nakamae H, Chen Y, Hamlin DK et al (2012) Reagents for astatination
of biomolecules. 6. An intact antibody conjugated with a maleimido-closo-decaborate(2-)
reagent via sulfhydryl groups had considerably higher kidney concentrations than the same
antibody conjugated with an isothiocyanato-closo-decaborate(2-) reagent via lysine amines.
Bioconjug Chem 23(3):409–420
32. Szabó Z, Toraishi T, Vallet V, Grenthe I (2006) Solution coordination chemistry of actinides:
thermodynamics, structure and reaction mechanisms. Coord Chem Rev 250(7–8):784–815
33. Denning RG (2007) Electronic structure and bonding in actinyl ions and their analogs. J Phys
Chem A 111(20):4125–4143
34. Schreckenbach G, Shamov GA (2009) Theoretical actinide molecular science. Acc Chem
Res 43(1):19–29
35. Kaltsoyannis N (2000) Computational study of analogues of the uranyl ion containing the
−NUN − unit: density functional theory calculations on UO2
2+ , UON
+ , UN 2 , UO(NPH 3 )
3+ ,
U(NPH 3 ) 2
4+ , [UCl 4 {NPR 3 } 2 ] (R = H, Me), and [UOCl 4 {NP(C 6 H 5 ) 3 }]. Inorg Chem
39(26):6009–6017
36. Réal F, Gomes ASP, Visscher L, Vallet V, Eliav E (2009) Benchmarking electronic structure
calculations on the bare UO 2
2+ ion: How different are single and multireference electron
correlation methods? J Phys Chem A 113(45):12504–12511
37. García-Hernández M, Lauterbach C, Krüger S, Matveev A, Rösch N (2002) Comparative
study of relativistic density functional methods applied to actinide species AcO 2
2+ and AcF 6
for Ac = U, Np. J Comput Chem 23(8):834–846
38. Saue T (2011) Relativistic hamiltonians for chemistry: a primer. Chem Phys Chem
12(17):3077–3094
39. Fleig T (2012) Invited review: relativistic wave-function based electron correlation methods.
Chem Phys 395:2–15
40. Autschbach J (2012) Perspective: relativistic effects. J Chem Phys 136(15):150902
41. Liu W (2010) Ideas of relativistic quantum chemistry. Mol Phys 108(13):1679–1706
42. Dolg M, Cao X (2011) Relativistic pseudopotentials: their development and scope of
applications. Chem Rev 112(1):403–480
43. Ermler WC, Lee YS, Christiansen PA, Pitzer KS (1981) AB initio effective core potentials
including relativistic effects. A procedure for the inclusion of spin-orbit coupling in
molecular wavefunctions. Chem Phys Lett 81(1):70–74
44. Straatsma TP, Aprà E, Windus TL, Bylaska EJ, de Jong W et al (2008) NWChem, a
computational chemistry package for parallel computers, version 5.1.1. Pacific Northwest
National Laboratory, Richland, Washington
45. Armbruster MK, Klopper W, Weigend F (2006) Basis-set extensions for two-component
spin-orbit treatments of heavy elements. Phys Chem Chem Phys 8(42):4862–4865
46. Fonseca Guerra C, Handgraaf J-W, Baerends EJ, Bickelhaupt FM (2004) Voronoi
deformation density (VDD) charges: assessment of the Mulliken, Bader, Hirshfeld,
Weinhold, and VDD methods for charge analysis. J Comput Chem 25(2):189–210
47. Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities.
Theoret Chim Acta 44(2):129–138
48. Bader RFW, Beddall PM (1973) Virial partitioning of charge distributions and properties of
diatomic hydrides. J Am Chem Soc 95(2):305–315
49. Bader RFW, Anderson SG, Duke AJ (1979) Quantum topology of molecular charge
distributions. 1. J Am Chem Soc 101(6):1389–1395
50. Bader RFW, Beddall PM, Cade PE (1971) Partitioning and characterization of molecular
charge distributions. J Am Chem Soc 93(13):3095–3107
51. Abraham RH, Shaw CD (1992) Dynamics: the geometry of behavior. Addison Wesley,
Redwood City
52. Abraham RHM, Marsden JE (1994) Foundations of mechanics. Addison Wesley, Redwood
City
53. Bader RFW, Essén H (1984) The characterization of atomic interactions. J Chem Phys
80(5):1943–1960
20 Quantum Chemical Topology in the Field …
579
of biomolecules. 6. An intact antibody conjugated with a maleimido-closo-decaborate(2-)
reagent via sulfhydryl groups had considerably higher kidney concentrations than the same
antibody conjugated with an isothiocyanato-closo-decaborate(2-) reagent via lysine amines.
Bioconjug Chem 23(3):409–420
32. Szabó Z, Toraishi T, Vallet V, Grenthe I (2006) Solution coordination chemistry of actinides:
thermodynamics, structure and reaction mechanisms. Coord Chem Rev 250(7–8):784–815
33. Denning RG (2007) Electronic structure and bonding in actinyl ions and their analogs. J Phys
Chem A 111(20):4125–4143
34. Schreckenbach G, Shamov GA (2009) Theoretical actinide molecular science. Acc Chem
Res 43(1):19–29
35. Kaltsoyannis N (2000) Computational study of analogues of the uranyl ion containing the
−NUN − unit: density functional theory calculations on UO2
2+ , UON
+ , UN 2 , UO(NPH 3 )
3+ ,
U(NPH 3 ) 2
4+ , [UCl 4 {NPR 3 } 2 ] (R = H, Me), and [UOCl 4 {NP(C 6 H 5 ) 3 }]. Inorg Chem
39(26):6009–6017
36. Réal F, Gomes ASP, Visscher L, Vallet V, Eliav E (2009) Benchmarking electronic structure
calculations on the bare UO 2
2+ ion: How different are single and multireference electron
correlation methods? J Phys Chem A 113(45):12504–12511
37. García-Hernández M, Lauterbach C, Krüger S, Matveev A, Rösch N (2002) Comparative
study of relativistic density functional methods applied to actinide species AcO 2
2+ and AcF 6
for Ac = U, Np. J Comput Chem 23(8):834–846
38. Saue T (2011) Relativistic hamiltonians for chemistry: a primer. Chem Phys Chem
12(17):3077–3094
39. Fleig T (2012) Invited review: relativistic wave-function based electron correlation methods.
Chem Phys 395:2–15
40. Autschbach J (2012) Perspective: relativistic effects. J Chem Phys 136(15):150902
41. Liu W (2010) Ideas of relativistic quantum chemistry. Mol Phys 108(13):1679–1706
42. Dolg M, Cao X (2011) Relativistic pseudopotentials: their development and scope of
applications. Chem Rev 112(1):403–480
43. Ermler WC, Lee YS, Christiansen PA, Pitzer KS (1981) AB initio effective core potentials
including relativistic effects. A procedure for the inclusion of spin-orbit coupling in
molecular wavefunctions. Chem Phys Lett 81(1):70–74
44. Straatsma TP, Aprà E, Windus TL, Bylaska EJ, de Jong W et al (2008) NWChem, a
computational chemistry package for parallel computers, version 5.1.1. Pacific Northwest
National Laboratory, Richland, Washington
45. Armbruster MK, Klopper W, Weigend F (2006) Basis-set extensions for two-component
spin-orbit treatments of heavy elements. Phys Chem Chem Phys 8(42):4862–4865
46. Fonseca Guerra C, Handgraaf J-W, Baerends EJ, Bickelhaupt FM (2004) Voronoi
deformation density (VDD) charges: assessment of the Mulliken, Bader, Hirshfeld,
Weinhold, and VDD methods for charge analysis. J Comput Chem 25(2):189–210
47. Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities.
Theoret Chim Acta 44(2):129–138
48. Bader RFW, Beddall PM (1973) Virial partitioning of charge distributions and properties of
diatomic hydrides. J Am Chem Soc 95(2):305–315
49. Bader RFW, Anderson SG, Duke AJ (1979) Quantum topology of molecular charge
distributions. 1. J Am Chem Soc 101(6):1389–1395
50. Bader RFW, Beddall PM, Cade PE (1971) Partitioning and characterization of molecular
charge distributions. J Am Chem Soc 93(13):3095–3107
51. Abraham RH, Shaw CD (1992) Dynamics: the geometry of behavior. Addison Wesley,
Redwood City
52. Abraham RHM, Marsden JE (1994) Foundations of mechanics. Addison Wesley, Redwood
City
53. Bader RFW, Essén H (1984) The characterization of atomic interactions. J Chem Phys
80(5):1943–1960
20 Quantum Chemical Topology in the Field …
579