-
1
-
-
79960666806
-
Analysis of the Ultralow Friction Behavior of a Mesogenic Fluid in a Reciprocating Line Contact
-
Amann, T.; Kailer, A. Analysis of the Ultralow Friction Behavior of a Mesogenic Fluid in a Reciprocating Line Contact Wear 2011, 271, 1701-1706
-
(2011)
Wear
, vol.271
, pp. 1701-1706
-
-
Amann, T.1
Kailer, A.2
-
2
-
-
78650866388
-
Relationship between Ultralow Friction of Mesogenic-Like Fluids and Their Lateral Chain Length
-
Amann, T.; Kailer, A. Relationship Between Ultralow Friction of Mesogenic-Like Fluids and Their Lateral Chain Length Tribol. Lett. 2011, 41, 121-129
-
(2011)
Tribol. Lett.
, vol.41
, pp. 121-129
-
-
Amann, T.1
Kailer, A.2
-
3
-
-
77649235212
-
Ultralow Friction of Mesogenic Fluid Mixtures in Tribological Reciprocating Systems
-
Amann, T.; Kailer, A. Ultralow Friction of Mesogenic Fluid Mixtures in Tribological Reciprocating Systems Tribol. Lett. 2010, 37, 343-352
-
(2010)
Tribol. Lett.
, vol.37
, pp. 343-352
-
-
Amann, T.1
Kailer, A.2
-
4
-
-
57549105423
-
Salicylate Detection by Complexation with Iron(III) and Optical Absorbance Spectroscopy
-
Mitchell-Koch, J. T.; Reid, K. R.; Meyerhoff, M. E. Salicylate Detection by Complexation with Iron(III) and Optical Absorbance Spectroscopy J. Chem. Educ. 2008, 85, 1658
-
(2008)
J. Chem. Educ.
, vol.85
, pp. 1658
-
-
Mitchell-Koch, J.T.1
Reid, K.R.2
Meyerhoff, M.E.3
-
5
-
-
0000634746
-
My 20 Years of Research in the Chemistry of Metal Containing Liquid Crystals
-
Giroud-Godquin, A. M. My 20 Years of Research in the Chemistry of Metal Containing Liquid Crystals Coord. Chem. Rev. 1998, 178-180, 1485-1499
-
(1998)
Coord. Chem. Rev.
, vol.178-180
, pp. 1485-1499
-
-
Giroud-Godquin, A.M.1
-
6
-
-
15444377222
-
Real-Space Grid Implementation of the Projector Augmented Wave Method
-
Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-Space Grid Implementation of the Projector Augmented Wave Method Phys. Rev. B 2005, 71, 035109
-
(2005)
Phys. Rev. B
, vol.71
, pp. 035109
-
-
Mortensen, J.J.1
Hansen, L.B.2
Jacobsen, K.W.3
-
7
-
-
77953748283
-
Electronic Structure Calculations with GPAW: A Real-Space Implementation of the Projector Augmented-Wave Method
-
Enkovaara, J. Electronic Structure Calculations with GPAW: A Real-Space Implementation of the Projector Augmented-Wave Method J. Phys.: Cond. Mat. 2010, 22, 253202
-
(2010)
J. Phys.: Cond. Mat.
, vol.22
, pp. 253202
-
-
Enkovaara, J.1
-
8
-
-
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
-
9
-
-
0242593713
-
Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
-
Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 146401
-
-
Tao, J.1
Perdew, J.P.2
Staroverov, V.N.3
Scuseria, G.E.4
-
10
-
-
0000355921
-
Infrared Intensities and Raman-Scattering Activities within Density-Functional Theory
-
Porezag, D.; Pederson, M. R. Infrared Intensities and Raman-Scattering Activities within Density-Functional Theory Phys. Rev. B 1996, 54, 7830-7836
-
(1996)
Phys. Rev. B
, vol.54
, pp. 7830-7836
-
-
Porezag, D.1
Pederson, M.R.2
-
11
-
-
0001075886
-
Density-functional Theory and NiO Photoemission Spectra
-
Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.; Czyzyk, M. T.; Sawatzky, G. A. Density-functional Theory and NiO Photoemission Spectra Phys. Rev. B 1993, 48, 16929-16934
-
(1993)
Phys. Rev. B
, vol.48
, pp. 16929-16934
-
-
Anisimov, V.I.1
Solovyev, I.V.2
Korotin, M.A.3
Czyzyk, M.T.4
Sawatzky, G.A.5
-
12
-
-
45549117967
-
Substituent Effects in Keto-Enol Tautomerism. Part 3.1 Influence of Substitution on the Equilibrium Composition of of β-Dicarbonyl Compounds
-
Bassetti, M.; Cerichelli, G.; Floris, B. Substituent Effects in Keto-Enol Tautomerism. Part 3.1 Influence of Substitution on the Equilibrium Composition of of β-Dicarbonyl Compounds Tetrahedron 1988, 44, 2997-3004
-
(1988)
Tetrahedron
, vol.44
, pp. 2997-3004
-
-
Bassetti, M.1
Cerichelli, G.2
Floris, B.3
-
13
-
-
0037019620
-
Modulation of Tautomeric Equilibria by Ionic Clusters. Acetylacetone in Solutions of Lithium Perchlorate-Diethyl Ether
-
Pocker, Y.; Spyridis, G. T. Modulation of Tautomeric Equilibria by Ionic Clusters. Acetylacetone in Solutions of Lithium Perchlorate-Diethyl Ether J. Am. Chem. Soc. 2002, 124, 10373-10380
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 10373-10380
-
-
Pocker, Y.1
Spyridis, G.T.2
-
14
-
-
0035819231
-
UV-Induced Photoisomerization of Acetylacetone and Identification of Less-Stable Isomers by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Calculation
-
Nagashima, N.; Kudoh, S.; Takayanagi, M.; Nakata, M. UV-Induced Photoisomerization of Acetylacetone and Identification of Less-Stable Isomers by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Calculation J. Phys. Chem. A 2001, 105, 10832-10838
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 10832-10838
-
-
Nagashima, N.1
Kudoh, S.2
Takayanagi, M.3
Nakata, M.4
-
15
-
-
84962361533
-
Predicting the Tautomeric Equilibrium of Acetylacetone in Solution. I. The Right Answer for the Wrong Reason?
-
Schlund, S.; Janke, E. M. B.; Weisz, K.; Engels, B. Predicting the Tautomeric Equilibrium of Acetylacetone in Solution. I. The Right Answer for the Wrong Reason? J. Comput. Chem. 2010, 31, 665-670
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 665-670
-
-
Schlund, S.1
Janke, E.M.B.2
Weisz, K.3
Engels, B.4
-
16
-
-
84865457816
-
An FT-IR and DFT Based New Approach for the Detection of Tautomer Proportions in Solution
-
Karabulut, S.; Namli, H. An FT-IR and DFT Based New Approach for the Detection of Tautomer Proportions in Solution J. Mol. Struct. 2012, 1024, 151-155
-
(2012)
J. Mol. Struct.
, vol.1024
, pp. 151-155
-
-
Karabulut, S.1
Namli, H.2
-
17
-
-
32444445992
-
The Enthalpy of Formation of the Pentane-2,4-dionate Radical: A Complete Basis Set Approach
-
Cabral do Couto, P.; Costa Cabral, B. J.; Martinho Simoes, J. The Enthalpy of Formation of the Pentane-2,4-dionate Radical: A Complete Basis Set Approach Chem. Phys. Lett. 2006, 419, 486-491
-
(2006)
Chem. Phys. Lett.
, vol.419
, pp. 486-491
-
-
Cabral Do Couto, P.1
Costa Cabral, B.J.2
Martinho Simoes, J.3
-
18
-
-
33947480632
-
Reaction of Acetylacetone with Metallic Iron in the Presence of Oxygen
-
Charles, R. G.; Barnartt, S. Reaction of Acetylacetone with Metallic Iron in the Presence of Oxygen J. Phys. Chem. 1958, 62, 315-318
-
(1958)
J. Phys. Chem.
, vol.62
, pp. 315-318
-
-
Charles, R.G.1
Barnartt, S.2
-
19
-
-
79952361751
-
Acetylacetone in Hydrogen Solids: IR Signatures of the Enol and Keto Tautomers and UV Induced Tautomerization
-
Lozada-Garcia, R. R.; Ceponkus, J.; Chin, W.; Chevalier, M.; Crépin, C. Acetylacetone in Hydrogen Solids: IR Signatures of the Enol and Keto Tautomers and UV Induced Tautomerization Chem. Phys. Lett. 2011, 504, 142-147
-
(2011)
Chem. Phys. Lett.
, vol.504
, pp. 142-147
-
-
Lozada-Garcia, R.R.1
Ceponkus, J.2
Chin, W.3
Chevalier, M.4
Crépin, C.5
-
20
-
-
33646342021
-
Theoretical Studies of the Photochemical Dynamics of Acetylacetone: Isomerzation, Dissociation, and Dehydration Reactions
-
Chen, X.-B.; Fang, W.-H.; Phillips, D. L. Theoretical Studies of the Photochemical Dynamics of Acetylacetone: Isomerzation, Dissociation, and Dehydration Reactions J. Phys. Chem. A 2006, 110, 4434-4441
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 4434-4441
-
-
Chen, X.-B.1
Fang, W.-H.2
Phillips, D.L.3
-
21
-
-
0000572586
-
Electronic Structures and Spectra of the Keto and Enol Forms of Acetylacetone
-
Nakanishi, H.; Morita, H.; Nagakura, S. Electronic Structures and Spectra of the Keto and Enol Forms of Acetylacetone Bull. Chem. Soc. Jpn. 1977, 50, 2255-2261
-
(1977)
Bull. Chem. Soc. Jpn.
, vol.50
, pp. 2255-2261
-
-
Nakanishi, H.1
Morita, H.2
Nagakura, S.3
-
22
-
-
9444278365
-
Enthalpy of Combustion of Pentane-2,4-dione
-
Hacking, J.; Pilcher, G. Enthalpy of Combustion of Pentane-2,4-dione J. Chem. Thermodyn. 1979, 11, 1015-1017
-
(1979)
J. Chem. Thermodyn.
, vol.11
, pp. 1015-1017
-
-
Hacking, J.1
Pilcher, G.2
-
23
-
-
0001395708
-
Gas-Phase Proton NMR Studies of Keto-Enol Tautomerism of Acetylacetone, Methyl Acetoacetate, and Ethyl Acetoacetate
-
Folkendt, M. M.; Weiss-Lopez, B. E.; Chauvel, J. P.; True, N. S. Gas-Phase Proton NMR Studies of Keto-Enol Tautomerism of Acetylacetone, Methyl Acetoacetate, and Ethyl Acetoacetate J. Phys. Chem. 1985, 89, 3347-3352
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 3347-3352
-
-
Folkendt, M.M.1
Weiss-Lopez, B.E.2
Chauvel, J.P.3
True, N.S.4
-
24
-
-
84970606051
-
Variable-Temperature Ultraviolet Photoelectron-Spectroscopy of the Keto-Enol Tautomers of Pentane-2,4-dione
-
Hush, N. S.; Livett, M. K.; Peel, J. B.; Willett, G. D. Variable-Temperature Ultraviolet Photoelectron-Spectroscopy of the Keto-Enol Tautomers of Pentane-2,4-dione Aust. J. Chem. 1987, 40, 599-609
-
(1987)
Aust. J. Chem.
, vol.40
, pp. 599-609
-
-
Hush, N.S.1
Livett, M.K.2
Peel, J.B.3
Willett, G.D.4
-
25
-
-
79960675509
-
Chelatbildung von 5-Methyl-5-hexen-2,4-dion/Styrol- Copolymeren in Lösung und an Metallischen Oberflächen
-
Brito, H.; Brito, V.; Springer, J. Chelatbildung von 5-Methyl-5-hexen-2, 4-dion/Styrol- Copolymeren in Lösung und an Metallischen Oberflächen Makromol. Chem. 1977, 178, 2507-2514
-
(1977)
Makromol. Chem.
, vol.178
, pp. 2507-2514
-
-
Brito, H.1
Brito, V.2
Springer, J.3
-
26
-
-
33745157117
-
The First Neutral Adamantanoid Iron(III)-Chelate Complex: Spontaneous Formation, Structure, and Electrochemistry
-
Saalfrank, R. W.; Hörner, B.; Stalke, D.; Salbeck, J. The First Neutral Adamantanoid Iron(III)-Chelate Complex: Spontaneous Formation, Structure, and Electrochemistry Angew. Chem., Int. Ed. 1993, 32, 1179-1182
-
(1993)
Angew. Chem., Int. Ed.
, vol.32
, pp. 1179-1182
-
-
Saalfrank, R.W.1
Hörner, B.2
Stalke, D.3
Salbeck, J.4
-
27
-
-
35148884356
-
Spin Crossover Iron(III) Complexes
-
Nihei, M.; Shiga, T.; Maeda, Y.; Oshio, H. Spin Crossover Iron(III) Complexes Coord. Chem. Rev. 2007, 251, 2606-2621
-
(2007)
Coord. Chem. Rev.
, vol.251
, pp. 2606-2621
-
-
Nihei, M.1
Shiga, T.2
Maeda, Y.3
Oshio, H.4
-
28
-
-
15244351465
-
Electronic, Vibrational, and Structural Properties of a Spin-Crossover Catecholato-Iron System in the Solid State: Theoretical Study of the Electronic Nature of the Doublet and Sextet States
-
Simaan, A. J.; Boillot, M.-L.; Carrasco, R.; Cano, J.; Girerd, J.-J.; Mattioli, T. A.; Ensling, J.; Spiering, H.; Gütlich, P. Electronic, Vibrational, and Structural Properties of a Spin-Crossover Catecholato-Iron System in the Solid State: Theoretical Study of the Electronic Nature of the Doublet and Sextet States Chem.-Eur. J. 2005, 11, 1779-1793
-
(2005)
Chem. - Eur. J.
, vol.11
, pp. 1779-1793
-
-
Simaan, A.J.1
Boillot, M.-L.2
Carrasco, R.3
Cano, J.4
Girerd, J.-J.5
Mattioli, T.A.6
Ensling, J.7
Spiering, H.8
Gütlich, P.9
-
29
-
-
44949150425
-
Transition-Metal Complexes with Singly Reduced 1,2-Diketone Radical Ligands
-
Spikes, G. H.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Transition-Metal Complexes with Singly Reduced 1,2-Diketone Radical Ligands Angew. Chem., Int. Ed. 2008, 47, 2973-2977
-
(2008)
Angew. Chem., Int. Ed.
, vol.47
, pp. 2973-2977
-
-
Spikes, G.H.1
Bill, E.2
Weyhermüller, T.3
Wieghardt, K.4
-
30
-
-
78650619108
-
Halide Ligated Iron Porphines: A DFT+U and UB3LYP Study
-
Panchmatia, P. M.; Ali, M. E.; Sanyal, B.; Oppeneer, P. M. Halide Ligated Iron Porphines: A DFT+U and UB3LYP Study J. Phys. Chem. A 2010, 114, 13381-13387
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 13381-13387
-
-
Panchmatia, P.M.1
Ali, M.E.2
Sanyal, B.3
Oppeneer, P.M.4
-
31
-
-
0011647760
-
2⟩ in Restricted, Unrestricted Hartree-Fock, and Density Functional Based Theories
-
2⟩ in Restricted, Unrestricted Hartree-Fock, and Density Functional Based Theories J. Chem. Phys. 1995, 102, 3477-3480
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 3477-3480
-
-
Wang, J.1
Becke, A.D.2
Vedene, H.3
Smith, J.4
-
32
-
-
17144450930
-
Structure and Magnetism of Neutral and Anionic Palladium Clusters
-
Moseler, M.; Häkkinen, H.; Barnett, R. N.; Landman, U. Structure and Magnetism of Neutral and Anionic Palladium Clusters Phys. Rev. Lett. 2001, 86, 2545-2548
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 2545-2548
-
-
Moseler, M.1
Häkkinen, H.2
Barnett, R.N.3
Landman, U.4
-
33
-
-
30544454965
-
Correlation and Spin Polarization in Quantum Dots: Local Spin Density Functional Theory Revisited
-
Borgh, M.; Toreblad, M.; Koskinen, M.; Manninen, M.; Åberg, S.; Reimann, S. M. Correlation and Spin Polarization in Quantum Dots: Local Spin Density Functional Theory Revisited Int. J. Quantum Chem. 2005, 105, 817-825
-
(2005)
Int. J. Quantum Chem.
, vol.105
, pp. 817-825
-
-
Borgh, M.1
Toreblad, M.2
Koskinen, M.3
Manninen, M.4
Åberg, S.5
Reimann, S.M.6
-
34
-
-
70549084886
-
Density Functional Theory for Transition Metals and Transition Metal Chemistry
-
Cramer, C. J.; Truhlar, D. G. Density Functional Theory for Transition Metals and Transition Metal Chemistry Phys. Chem. Chem. Phys. 2009, 11, 10757-10816
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 10757-10816
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
35
-
-
0001486791
-
Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study
-
Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57, 1505-1509
-
(1998)
Phys. Rev. B
, vol.57
, pp. 1505-1509
-
-
Dudarev, S.L.1
Botton, G.A.2
Savrasov, S.Y.3
Humphreys, C.J.4
Sutton, A.P.5
-
36
-
-
34547372841
-
Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics
-
Scherlis, D. A.; Cococcioni, M.; Sit, P.; Marzari, N. Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics J. Phys. Chem. B 2007, 111, 7384-7391
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 7384-7391
-
-
Scherlis, D.A.1
Cococcioni, M.2
Sit, P.3
Marzari, N.4
-
37
-
-
80052329290
-
Spin-Crossover in Cyanide-Based Bimetallic Coordination Polymers - Insight from First-Principles Calculations
-
Sarkar, S.; Tarafder, K.; Oppeneer, P. M.; Saha-Dasgupt, T. Spin-Crossover in Cyanide-Based Bimetallic Coordination Polymers-Insight from First-Principles Calculations J. Mater. Chem. 2011, 21, 13832
-
(2011)
J. Mater. Chem.
, vol.21
, pp. 13832
-
-
Sarkar, S.1
Tarafder, K.2
Oppeneer, P.M.3
Saha-Dasgupt, T.4
-
38
-
-
84862298732
-
Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective
-
Ali, M. E.; Sanyal, B.; Oppeneer, P. M. Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective J. Phys. Chem. B 2012, 116, 5849-5859
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 5849-5859
-
-
Ali, M.E.1
Sanyal, B.2
Oppeneer, P.M.3
-
39
-
-
46849113036
-
Rotationally Invariant Ab Initio Evaluation of Coulomb and Exchange Parameters for DFT+ U Calculations
-
Mosey, N. J.; Liao, P.; Carter, E. A. Rotationally Invariant Ab Initio Evaluation of Coulomb and Exchange Parameters for DFT+ U Calculations J. Chem. Phys. 2008, 129, 014103
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 014103
-
-
Mosey, N.J.1
Liao, P.2
Carter, E.A.3
-
40
-
-
33646343022
-
Oxidation Energies of Transition Metal Oxides within the GGA+ U Framework
-
Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides within the GGA+ U Framework Phys. Rev. B 2006, 73, 195107
-
(2006)
Phys. Rev. B
, vol.73
, pp. 195107
-
-
Wang, L.1
Maxisch, T.2
Ceder, G.3
-
41
-
-
0035962538
-
Spectroscopic Studies of Some Oxygen-Bonded Copper(II) β-Diketonate Complexes
-
David, L.; Craciun, C.; Cozar, O.; Chis, V.; Agut, C.; Rusu, D.; Rusu, M. Spectroscopic Studies of Some Oxygen-Bonded Copper(II) β-Diketonate Complexes J. Mol. Struct. 2001, 563-564, 573-578
-
(2001)
J. Mol. Struct.
, vol.563-564
, pp. 573-578
-
-
David, L.1
Craciun, C.2
Cozar, O.3
Chis, V.4
Agut, C.5
Rusu, D.6
Rusu, M.7
-
42
-
-
84876839275
-
-
member of the German D-Grid initiative, funded by the Ministry for Education and Research and the Ministry for Science, Research and Arts Baden-Wuerttemberg
-
bwGRiD, member of the German D-Grid initiative, funded by the Ministry for Education and Research and the Ministry for Science, Research and Arts Baden-Wuerttemberg. http://www.bw-grid.de (2013).
-
(2013)
BwGRiD
-
-
|