The DFT+U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3 (Englisch)
- Neue Suche nach: Ramakrishnan, Raghunathan
- Neue Suche nach: Matveev, Alexei V.
- Neue Suche nach: Rösch, Notker
- Neue Suche nach: Ramakrishnan, Raghunathan
- Neue Suche nach: Matveev, Alexei V.
- Neue Suche nach: Rösch, Notker
In:
Chemical Physics Letters
;
468
, 4-6
;
158-161
;
2008
-
ISSN:
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:The DFT+U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3
-
Beteiligte:Ramakrishnan, Raghunathan ( Autor:in ) / Matveev, Alexei V. ( Autor:in ) / Rösch, Notker ( Autor:in )
-
Erschienen in:Chemical Physics Letters ; 468, 4-6 ; 158-161
-
Verlag:
- Neue Suche nach: Elsevier B.V.
-
Erscheinungsdatum:05.12.2008
-
Format / Umfang:4 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Datenquelle:
Inhaltsverzeichnis – Band 468, Ausgabe 4-6
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 107
-
EELS femtosecond resolved in 4D ultrafast electron microscopyCarbone, Fabrizio / Barwick, Brett / Kwon, Oh-Hoon / Park, Hyun Soon / Spencer Baskin, J. / Zewail, Ahmed H. et al. | 2008
- 112
-
Achieving energy conservation in Poisson–Boltzmann molecular dynamics: Accuracy and precision with finite-difference algorithmsWang, Jun / Cai, Qin / Li, Zhi-Lin / Zhao, Hong-Kai / Luo, Ray et al. | 2008
- 119
-
Resonance enhanced Raman scattering from the complex electric-dipole polarizability: A theoretical study on N2Mohammed, Abdelsalam / Ågren, Hans / Norman, Patrick et al. | 2008
- 124
-
Electronic states of SiC−: A theoretical studyPramanik, Anup / Banerjee, Amartya / Das, Kalyan Kumar et al. | 2008
- 129
-
Relation between bond order and delocalization index of QTAIMFirme, Caio L. / Antunes, O.A.C. / Esteves, Pierre M. et al. | 2008
- 134
-
A time resolved study of S1/S2 electronic coupling in naphthaleneMontero, Raúl / Longarte, Asier / Martínez, Roberto / Sánchez Rayo, Maria N. / Castaño, Fernando et al. | 2008
- 138
-
A comparative study of modern and robust computational methods applied to -complexes of moderate size: The case of the ethene/benzenium ion complexSancho-García, J.C. et al. | 2008
- 138
-
A comparative study of modern and robust computational methods applied to Formula Not Shown -complexes of moderate size: The case of the ethene/benzenium ion complexSancho-Garcia, J. C. et al. | 2009
- 143
-
Chromium difluoride: Probing the limits of structure determinationVest, Brian / Schwerdtfeger, Peter / Kolonits, Maria / Hargittai, Magdolna et al. | 2008
- 148
-
Emergence of valence band structure in rare-gas clustersRolles, D. / Zhang, H. / Pešić, Z.D. / Bozek, J.D. / Berrah, N. et al. | 2008
- 153
-
Mass spectra of methyl acetate and ethyl formateLiu, Min / Wu, Chengyin / Wu, Zhifeng / Liang, Qingqing / Deng, Yongkai / Gong, Qihuang / Sun, Yue / Xu, Yuntao / Zhao, Yujie / Shan, Xiaobin et al. | 2008
- 158
-
The DFT+U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3Ramakrishnan, Raghunathan / Matveev, Alexei V. / Rösch, Notker et al. | 2008
- 162
-
Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculationsGotsis, H.J. / Rivalta, I. / Sicilia, E. / Russo, N. et al. | 2008
- 166
-
Near infrared laser spectroscopy of solid parahydrogen: The crystal-field splitting of rovibrational W1(0) transitionChan, Man-Chor / Song, Yan / Yan, Lei et al. | 2008
- 171
-
Picosecond time-resolved fluorescence study of poly vinyl methyl ether aqueous solutionSakamaki, Tsutomu / Fujino, Tatsuya / Hosoi, Haruko / Tahara, Tahei / Korenaga, Takashi et al. | 2008
- 176
-
Raman spectroscopy of formic acid and its dimers isolated in low temperature argon matricesOlbert-Majkut, Adriana / Ahokas, Jussi / Lundell, Jan / Pettersson, Mika et al. | 2008
- 184
-
Hydration of ions containing aliphatic chainsBurakowski, Andrzej / Gliński, Jacek et al. | 2008
- 188
-
Pattern transition between periodic Liesegang pattern and crystal growth regime in reaction–diffusion systemsLagzi, István / Ueyama, Daishin et al. | 2008
- 193
-
Direct mass spectrometry investigation on Pentacene thin film oxidation upon exposure to airDe Angelis, F. / Gaspari, M. / Procopio, A. / Cuda, G. / Di Fabrizio, E. et al. | 2008
- 197
-
Nitrous acid under high temperature and pressure – From atomistic simulations to equation of state for thermochemical modelingMaiti, A. / Bastea, S. / Howard, W.M. / Fried, L.E. et al. | 2008
- 201
-
New insights on the reaction mechanisms for CO oxidation on Au catalystsMolina, L.M. / Lesarri, A. / Alonso, J.A. et al. | 2008
- 205
-
Photophysical properties of Re(pbt)(CO)4 studied by high resolution spectroscopyCzerwieniec, Rafał / Finkenzeller, Walter J. / Hofbeck, Thomas / Starukhin, Alexander / Wedel, Armin / Yersin, Hartmut et al. | 2008
- 211
-
Electrical conductivity measurement of silicon wire prepared by CVDSuzuki, Hiroshi / Araki, Hiroshi / Tosa, Masahiro / Noda, Tetsuji et al. | 2008
- 216
-
Metastable impurity perturbed states of 2D single carrier quantum dotsHazra, Ram Kuntal / Ghosh, Manas / Bhattacharyya, S.P. et al. | 2008
- 222
-
Scanning tunneling spectroscopy of gold nanoparticles: Influences of volatile organic vapors and particle core dimensionsXu, Li-Ping / Chen, Shaowei et al. | 2008
- 227
-
On the chain length effect: Comparative reactivity of a macroradical and a radicalLalevée, J. / Allonas, X. / Fouassier, J.P. et al. | 2008
- 231
-
Fluorine addition to single-wall carbon nanotubes revisitedClaves, Daniel / Rossignol, Jérôme et al. | 2008
- 234
-
On fluorescence blinking of single molecules in polymersIshitobi, Hidekazu / Kai, Takamasa / Fujita, Katsumasa / Sekkat, Zouheir / Kawata, Satoshi et al. | 2008
- 239
-
Preparation and size optimisation of silica nanoparticles using statistical analysesDavies, Gemma-Louise / Barry, Antoinette / Gun’ko, Yurii K. et al. | 2008
- 245
-
Size-controlled synthesis of monodisperse gold nanooctahedrons and their surface-enhanced Raman scattering propertiesKim, Dongheun / Heo, Jinhwa / Kim, Minjung / Lee, Young Wook / Han, Sang Woo et al. | 2008
- 249
-
Shape stability of InAs self-assembled islands on vicinal GaAs(001) substratesLiang, S. / Zhu, H.L. / Wang, W. et al. | 2008
- 253
-
Luminescence and local structure of Mn-doped ZnS hybrid crystal with two-dimensional platelet morphologyJang, Jum Suk / Choi, Sun Hee / Kim, Eun Sun / Lee, Jae Sung / Shin, Namsoo / Lee, Dong Ryeol et al. | 2008
- 257
-
Half metallicity in a zigzag double-walled nanotube nanodot: An ab initio predictionDu, A.J. / Zhu, Z.H. / Sun, C.H. / Chen, Y. / Lu, G.Q. / Smith, Sean C. et al. | 2008
- 260
-
Fluorination effects on structure and dynamics of phospholipid bilayer: A molecular dynamics studySaito, Hiroaki / Shinoda, Wataru / Mikami, Masuhiro et al. | 2008
- 264
-
Strong-field ionization of sputtered molecules for biomolecular imagingWillingham, D. / Kucher, A. / Winograd, N. et al. | 2008
- 270
-
Polarizable model of chloroform based on classical Drude oscillatorsLamoureux, Guillaume / Faraldo-Gómez, José D. / Krupin, Sergei / Noskov, Sergei Yu. et al. | 2008
- 275
-
Determination of the time-dependent OH-yield by using a fluorescent probe. Application to heavy ion irradiationBaldacchino, G. / Maeyama, T. / Yamashita, S. / Taguchi, M. / Kimura, A. / Katsumura, Y. / Murakami, T. et al. | 2008
- 280
-
Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzeneEscudero, Daniel / Estarellas, Carolina / Frontera, Antonio / Quiñonero, David / Deyà, Pere M. et al. | 2008
- 286
-
Basis set requirements for interactions in ionic systems: LiClMintz, Benjamin / Wilson, Angela K. / Bagus, Paul S. et al. | 2008
- 290
-
Intermolecular potential and ab initio spectroscopy of the Ne–HF complexTulegenov, A.S. / Wheatley, R.J. / Nauryzbaev, M.K. et al. | 2008
- 294
-
Core electron chemical shifts of hydrogen-bonded structuresTu, Guangde / Tu, Yaoquan / Vahtras, Olav / Ågren, Hans et al. | 2008
- 299
-
Ab initio vibrational spectrum ofPage, Alister J. / von Nagy-Felsobuki, Ellak I. et al. | 2008
- 299
-
Ab initio vibrational spectrum of Formula Not ShownPage, A. J. / von Nagy-Felsobuki, E. I. et al. | 2009
- 307
-
The MC-DFT approach to the M06-2X, B2K-PLYP, and B2T-PLYP functionalsChen, Jien-Lian / Hong, Jie-Ting / Wu, Kuo-Jui / Hu, Wei-Ping et al. | 2008
- 313
-
Angular electronic ‘band structure’ of moleculesPavlyukh, Y. / Berakdar, J. et al. | 2008
- 319
-
The charge transfer anion-radical alkali-metal salts M+TCNQ− (M=Li,Na,K): The structures and static hyperpolarizabilitiesLi, Zong-Jun / Li, Zhi-Ru / Wang, Fang-Fang / Ma, Fang / Chen, Mi-Mi / Huang, Xu-Ri et al. | 2008
- 325
-
EPR investigation of local structure for [Mn(H2O)6]2+ cluster in [M(H2O)6]XCl6:Mn2+ (M=Zn, Mg, Cd, Ca; X=Pt, Sn) systems at different temperaturesTian, Wen-Yan / Kuang, Xiao-Yu / Li, Hui-Fang / Li, Yan-Fang / Ying-Li et al. | 2008
- 330
-
Acquisition of ultra-wideline NMR spectra from quadrupolar nuclei by frequency stepped WURST–QCPMGO’Dell, Luke A. / Rossini, Aaron J. / Schurko, Robert W. et al. | 2008
- 336
-
Author Index| 2009
- IFC
-
Editorial Board| 2009
- iii
-
Contents| 2009