Density functional model of multireference systems based on geminals (English)
- New search for: Cagg, Brett A.
- New search for: Rassolov, Vitaly A.
- New search for: Cagg, Brett A.
- New search for: Rassolov, Vitaly A.
In:
Chemical Physics Letters
;
543
;
205-207
;
2012
-
ISSN:
- Article (Journal) / Electronic Resource
-
Title:Density functional model of multireference systems based on geminals
-
Contributors:Cagg, Brett A. ( author ) / Rassolov, Vitaly A. ( author )
-
Published in:Chemical Physics Letters ; 543 ; 205-207
-
Publisher:
- New search for: Elsevier B.V.
-
Publication date:2012-06-23
-
Size:3 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 543
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
Ultrafast charge delocalization dynamics in aqueous electrolytes: New insights from Auger electron spectroscopyOttosson, Niklas / Öhrwall, Gunnar / Björneholm, Olle et al. | 2012
- 12
-
Ultrafast, correlated multidimensional shell dynamics of neon matrices after photoexcitation of an NO impurity: An MCTDH approachUranga-Piña, L. / Meier, C. / Rubayo-Soneira, J. et al. | 2012
- 19
-
Vibronic and cation spectroscopy of p-ethynylanilineSu, Yi Jin / Tzeng, Wen Bih et al. | 2012
- 23
-
Assembly of HCN hydrogen bonding chains in the gas phase. Binding energies and structures of phenylacetylene+(HCN)n clusters, n =1–4Hamid, Ahmed M. / Soliman, Abdel-Rahman / Samy El-Shall, M. et al. | 2012
- 28
-
Kinetics of resonance stabilized CH3CCCH2 radical reactions with NO and NO2Rissanen, Matti P. / Popli, Khushhal / Timonen, Raimo S. et al. | 2012
- 34
-
Anionic and cationic photodissociation of the chloroform molecule excited in the vicinity of the Cl 1s edgeLago, A.F. / Cavasso-Filho, R.L. / de Souza, G.G.B. / Santos, A.C.F. / Stolte, W.C. / Schlachter, A.S. et al. | 2012
- 41
-
Ground state structure of BNB using fixed-node diffusion Monte CarloAl-Saidi, W.A. et al. | 2012
- 45
-
Simulation of the (H2O)8 cluster with the SCC-DFTB electronic structure methodChoi, Tae Hoon et al. | 2012
- 50
-
Proton affinity of several basic non-standard amino acidsRožman, Marko et al. | 2012
- 55
-
Multiple ionization of CH3I clusters by nanosecond laser: Electron energy distribution and formation mechanism of multiply charged ionsZhao, Wuduo / Wang, Weiguo / Qu, Picheng / Hou, Keyong / Li, Haiyang et al. | 2012
- 61
-
The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanismZhang, Weichao / Zhang, Dongju et al. | 2012
- 68
-
Small-angle X-ray scattering study on the fluctuations of supercritical aqueous solution of n-pentane along the critical isotherm of waterMorita, Takeshi / Murai, Hiromi / Kase, Syunsuke / Nishikawa, Keiko et al. | 2012
- 72
-
Linker-length dependence of the reorientational dynamics and viscosity of bis(imidazolium)-based ionic liquids incorporating bis(trifluoromethanesulfonyl)amide anionsMandai, Toshihiko / Imanari, Mamoru / Nishikawa, Keiko et al. | 2012
- 76
-
2,4,6-Trihydroxyacetophenone on zeolite surface: Correlation between electronic relaxation and fragmentation on mass spectraYamamoto, Ryo / Fujino, Tatsuya et al. | 2012
- 82
-
Thermal collapse of snowflake fractalsGallo, T. / Jurjiu, A. / Biscarini, F. / Volta, A. / Zerbetto, F. et al. | 2012
- 86
-
FTIR and DFT-D investigation of the structure of ruthenium pentacarbonyl in small alcohol solventsLunny, Elizabeth M. / Laperle, Christopher M. et al. | 2012
- 92
-
Comprehensive investigations on the feasibility of nitrogen as a p-type dopant in ZnOLi, Ping / Deng, Shenghua / Liu, Guohong / Hou, Kui et al. | 2012
- 96
-
Phase-transfer synthesis of amorphous palladium nanoparticle-functionalized 3D helical carbon nanofibers and its highly catalytic performance towards hydrazine oxidationHu, Guangzhi / Sharifi, Tiva / Nitze, Florian / Barzegar, Hamid Reza / Tai, Cheuk-Wai / Wågberg, Thomas et al. | 2012
- 101
-
Water dispersible functionalized graphene fluoride with significant nonlinear optical responseBourlinos, Athanasios B. / Bakandritsos, Aristides / Liaros, Nikolaos / Couris, Stelios / Safarova, Klara / Otyepka, Michal / Zbořil, Radek et al. | 2012
- 106
-
Importance of spin–orbit coupling in M@Pb12 clusters (M=3d and 4d atoms)Li, Tongwei / Feng, Zhenjie / Jing, Chao / Hong, Feng / Cao, Shixun / Zhang, Jincang et al. | 2012
- 111
-
Pseudo-Jahn–Teller origin of icosahedral instability in boron buckyball, B80Muya, Jules Tshishimbi / Sato, Tohru / Nguyen, Minh Tho / Ceulemans, Arnout et al. | 2012
- 117
-
Post-growth modification of electrical properties of ZnTe nanowiresFaryabi, Hamid / Davami, Keivan / Kheirabi, Nazli / Shaygan, Mehrdad / Lee, Jeong-Soo / Meyyappan, M. et al. | 2012
- 121
-
Influence of Sn interaction on the structural evolution of Au clusters: A first principles studySahoo, Suman Kalyan / Nigam, Sandeep / Sarkar, Pranab / Majumder, Chiranjib et al. | 2012
- 127
-
Optical properties and coherent vibrational oscillations of gold nanostarsWheeler, Damon A. / Green, Thomas D. / Wang, Haining / Fernández-López, Cristina / Liz-Marzán, Luis / Zou, Shengli / Knappenberger, Kenneth L. / Zhang, Jin Z. et al. | 2012
- 133
-
Why hydroxocobalamin is photocatalytically active?Kumar, Manoj / Kozlowski, Pawel M. et al. | 2012
- 137
-
Comparative theoretical study of the binding of luciferyl-adenylate and dehydroluciferyl-adenylate to firefly luciferasePinto da Silva, Luís / Vieira, João / Esteves da Silva, Joaquim C.G. et al. | 2012
- 142
-
Transformation of the dihedral corrective map for d-amino residues using the CHARMM force fieldTurpin, Eleanor R. / Hirst, Jonathan D. et al. | 2012
- 148
-
A possible molecular mechanism for the pressure reversal of general anaesthetics: Aggregation of halothane in POPC bilayers at high pressureTu, K.M. / Matubayasi, N. / Liang, K.K. / Todorov, I.T. / Chan, S.L. / Chau, P.-L. et al. | 2012
- 155
-
The influence of water–ethanol mixture on the thermodynamics of complex formation between 18-crown-6 ether and l-phenylalanineUsacheva, T.R. / Sharnin, V.A. / Chernov, I.V. / Matteoli, E. / Terekhova, I.V. / Kumeev, R.S. et al. | 2012
- 159
-
Reducing the scaling of the fragment molecular orbital method using the multipole methodChoi, Cheol Ho / Fedorov, Dmitri G. et al. | 2012
- 166
-
Direct evidence of energy transfer from Er3+ to Sm3+ in Er3+/Sm3+ co-doped systemLiu, Zhenyu / Chen, Zhe / Zheng, Kezhi / Qin, Weiping et al. | 2012
- 170
-
Photon statistics as an experimental test discriminating between theories of spin-selective radical–ion-pair reactionsDellis, A.T. / Kominis, I.K. et al. | 2012
- 173
-
Kramers turnover in class of thermodynamically open systems: Effect of interplay of nonlinearity and noisesShit, Anindita / Chattopadhyay, Sudip / Banik, Suman Kumar / Ray Chaudhuri, Jyotipratim et al. | 2012
- 179
-
A new meta-GGA exchange functional based on an improved constraint-based GGAM. del Campo, Jorge / Gázquez, José L. / Trickey, S.B. / Vela, Alberto et al. | 2012
- 184
-
Survey of the magnetic behavior of [TTF] and [TTF2]2+ from shielding tensor mapsCamacho Gonzalez, Johanna / Muñoz-Castro, Alvaro et al. | 2012
- 188
-
A new generalized correlation for accurate vapor pressure predictionAn, Hui / Yang, Wenming et al. | 2012
- 193
-
Ab initio structure and energetics of Pu(OH)4 and Pu(OH)4(H2O)n clusters: Comparison between density functional and multi-reference theoriesHuang, Patrick / Zavarin, Mavrik / Kersting, Annie B. et al. | 2012
- 199
-
Rational design of novel A-A-D-A-A type electron donors for small molecule organic solar cellsZhang, Linghai / Pei, Ke / Zhao, Hongbo / Wu, Sujuan / Wang, Yang / Gao, Jinwei et al. | 2012
- 205
-
Density functional model of multireference systems based on geminalsCagg, Brett A. / Rassolov, Vitaly A. et al. | 2012
- 208
-
The irradiation of 1:1 mixture of ammonia:carbon dioxide ice at 30K using 1kev electronsJheeta, S. / Ptasinska, S. / Sivaraman, B. / Mason, N.J. et al. | 2012
- 213
-
Density functional theory study of heterogeneous CO oxidation over an oxygen-enriched yttria-stabilized zirconia surfaceYurkiv, Vitaliy / Gorski, Alexandr / Bessler, Wolfgang G. / Volpp, Hans-Robert et al. | 2012
- IFC
-
Editorial Board| 2012
- iii
-
Contents| 2012