Journals in DBLP

Journal of Computational Chemistry
2006, volume: 27, number: 12

1. Gernot Frenking, Max C. Holthausen
   Foreword. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1221-1222 [Journal]
   
2. Carmen Herrmann, Lian Yu, Markus Reiher
   Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1223-1239 [Journal]
   
3. Guillermina Estiu, Dimas Suárez, Kenneth M. Merz Jr.
   Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1240-1262 [Journal]
   
4. Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman, Heidi Rohwer, Steffen Wunderlich
   DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1263-1277 [Journal]
   
5. Felix Studt, Felix Tuczek
   Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1278-1291 [Journal]
   
6. Wen-Ge Han, Tiqing Liu, Timothy Lovell, Louis Noodleman
   DFT calculations of ⁵⁷Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1292-1306 [Journal]
   
7. Jonathan P. McNamara, Mahesh Sundararajan, Ian H. Hillier, Jun Ge, Andrew Campbell, Claudio Morgado
   Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules? [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1307-1323 [Journal]
   
8. Ahmet Altun, Sason Shaik, Walter Thiel
   Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1324-1337 [Journal]
   
9. Nicolai Lehnert, V. K. K. Praneeth, Florian Paulat
   Electronic structure of iron(II)-porphyrin nitroxyl complexes: Molecular mechanism of fungal nitric oxide reductase (P450nor). [Citation Graph (0, 0)][DBLP]
   Journal of Computational Chemistry, 2006, v:27, n:12, pp:1338-1351 [Journal]
   
10. Jeremy N. Harvey, Christine M. Bathelt, Adrian J. Mulholland
    QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1352-1362 [Journal]
    
11. Hiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi Nakatsuji
    On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1363-1372 [Journal]
    
12. Margareta R. A. Blomberg, Per E. M. Siegbahn
    Quantum chemistry applied to the mechanisms of transition metal containing enzymes - Cytochrome c oxidase, a particularly challenging case. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1373-1384 [Journal]
    
13. Robert K. Szilagyi, Mark A. Winslow
    On the accuracy of density functional theory for iron - sulfur clusters. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1385-1397 [Journal]
    
14. Lubomír Rulísek, Kasper P. Jensen, Kristoffer Lundgren, Ulf Ryde
    The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1398-1414 [Journal]
    
15. Edward I. Solomon, Serge I. Gorelsky, Abhishek Dey
    Metal-thiolate bonds in bioinorganic chemistry. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1415-1428 [Journal]
    
16. Jadwiga Kuta, Serguei Patchkovskii, Marek Z. Zgierski, Pawel M. Kozlowski
    Performance of DFT in modeling electronic and structural properties of cobalamins. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1429-1437 [Journal]
    
17. Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev
    A DFT study of the mechanism of Ni superoxide dismutase (NiSOD): Role of the active site cysteine-6 residue in the oxidative half-reaction. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1438-1445 [Journal]
    
18. Jean-Didier Maréchal, Feliu Maseras, Agustí Lledós, Liliane Mouawad, David Pérahia
    A DFT study on the relative affinity for oxygen of the and subunits of hemoglobin. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1446-1453 [Journal]
    
19. Jesse W. Tye, Marcetta Y. Darensbourg, Michael B. Hall
    Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron-iron hydrogenase enzyme active site. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1454-1462 [Journal]
    
20. Sebastian Sinnecker, Frank Neese
    QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:12, pp:1463-1475 [Journal]