Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts (English)
- New search for: Liu, Yang
- New search for: Liu, Yang
- New search for: Sun, Huai
In:
Journal of computational chemistry
;
32
, 7
; 1279-1286
;
2011
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ISSN:
- Article (Journal) / Print
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Title:Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts
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Contributors:
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Published in:Journal of computational chemistry ; 32, 7 ; 1279-1286
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Publisher:
- New search for: Wiley
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Place of publication:New York, NY
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Publication date:2011
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 770/3155/3600
- New search for: 35.05 / 35.05
- Further information on Basic classification
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Keywords:
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Classification:
Local classification TIB: 770/3155/3600 BKL: 35.05 / 35.05 Mathematische Chemie, chemische Statistik -
Source:
Table of contents – Volume 32, Issue 7
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.
- 1211
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In silico prediction of deleterious single amino acid polymorphisms from amino acid sequenceLi, Shuyan / Xi, Lili / Li, Jiazhong / Wang, Chengqi / Lei, Beilei / Shen, Yulin / Liu, Huanxiang / Yao, Xiaojun / Li, Biao et al. | 2011
- 1217
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The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark studyAquino, Adélia J. A. / Nachtigallova, Dana / Hobza, Pavel / Truhlar, Donald G. / Hättig, Christof / Lischka, Hans et al. | 2011
- 1228
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On easy implementation of a variant of the replica exchange with solute tempering in GROMACSTerakawa, Tsuyoshi / Kameda, Tomoshi / Takada, Shoji et al. | 2011
- 1235
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First‐principles investigation of A‐B intersite charge transfer and correlated electrical and magnetic properties in BiCu3Fe4O12Li, Hongping / Lv, Shuhui / Liu, Xiaojuan / Meng, Jian et al. | 2011
- 1241
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Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clustersKaragiannis, Efstathios E. / Kefalidis, Christos E. / Petrakopoulou, Ioanna / Tsipis, Constantinos A. et al. | 2011
- 1262
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Fast calculation of DNMR spectra on CUDA‐enabled graphics cardSzalay, Zsófia / Rohonczy, János et al. | 2011
- 1271
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Competitive diamond‐like and endohedral fullerene structures of Si70Zhao, Li‐Zhen / Su, Wan‐Sheng / Lu, Wen‐Cai / Wang, C. Z. / Ho, K. M. et al. | 2011
- 1279
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Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adductsLiu, Yang / Sun, Huai et al. | 2011
- 1286
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Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in waterIkebe, Jinzen / Umezawa, Koji / Kamiya, Narutoshi / Sugihara, Takanori / Yonezawa, Yasushige / Takano, Yu / Nakamura, Haruki / Higo, Junichi et al. | 2011
- 1298
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Effect of native defects and Co doping on ferromagnetism in HfO2: First‐principles calculationsHan, Chong / Yan, Shi‐Shen / Lin, Xue‐Ling / Hu, Shu‐Jun / Zhao, Ming‐Wen / Yao, Xin‐Xin / Chen, Yan‐Xue / Liu, Guo‐Lei / Mei, Liang‐Mo et al. | 2011
- 1303
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Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio methodBruckner, Stefan / Boresch, Stefan et al. | 2011
- 1320
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Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integrationBruckner, Stefan / Boresch, Stefan et al. | 2011
- 1334
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Polarizable protein packingNg, Albert H. / Snow, Christopher D. et al. | 2011
- 1345
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A theoretical investigation on optimal structures of ethane clusters (C2H6)n with n ≤ 25 and their building‐up principleTakeuchi, Hiroshi et al. | 2011
- 1353
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Protein structure predictions by parallel simulated annealing molecular dynamics using genetic crossoverSakae, Yoshitake / Hiroyasu, Tomoyuki / Miki, Mitsunori / Okamoto, Yuko et al. | 2011
- 1361
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Reexamination of the π‐bond strengths within H2C=XHn systems: A theoretical studyChen, Jun‐Xian / Kim, Chang Kon / Lee, Hai Whang / Xue, Ying / Kim, Chan Kyung et al. | 2011
- 1368
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O(NlogN) Continuous electrostatics method for fast calculation of solvation energies of biomoleculesFedichev, P. O. / Getmantsev, E. G. / Menshikov, L. I. et al. | 2011
- 1377
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Composition‐induced structural transitions in mixed Lennard‐Jones clusters: Global reparametrization and optimizationDieterich, Johannes M. / Hartke, Bernd et al. | 2011
- 1386
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Consideration of data load time on modern processors for the Verlet table and linked‐cell algorithmsFomin, Eduard S. et al. | 2011
- 1400
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Combination of the CHARMM27 force field with united‐atom lipid force fieldsSapay, Nicolas / Tieleman, D. Peter et al. | 2011
- 1411
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Bringing about matrix sparsity in linear‐scaling electronic structure calculationsRubensson, Emanuel H. / Rudberg, Elias et al. | 2011
- 1424
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Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theoryHanke, Felix et al. | 2011
- 1431
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Analyzing the robustness of the MM/PBSA free energy calculation method: Application to DNA conformational transitionsBrice, Allyn R. / Dominy, Brian N. et al. | 2011
- 1441
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Cyclooctatetraene dianion—an artifact?Dominikowska, Justyna / Palusiak, Marcin et al. | 2011
- 1449
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Theoretical mechanistic study on the reaction of CN radical with HNCNWu, Nan‐Nan / He, Chao‐Zheng / Duan, Xue‐Mei / Liu, Jing‐Yao et al. | 2011
- 1456
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Effect of the damping function in dispersion corrected density functional theoryGrimme, Stefan / Ehrlich, Stephan / Goerigk, Lars et al. | 2011
- 1466
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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprintsYap, Chun Wei et al. | 2011
- 1475
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IBIsCO: A molecular dynamics simulation package for coarse‐grained simulationKarimi‐Varzaneh, Hossein Ali / Qian, Hu‐Jun / Chen, Xiaoyu / Carbone, Paola / Müller‐Plathe, Florian et al. | 2011
- 1488
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Web servers and services for electrostatics calculations with APBS and PDB2PQRUnni, Samir / Huang, Yong / Hanson, Robert M. / Tobias, Malcolm / Krishnan, Sriram / Li, Wilfred W. / Nielsen, Jens E. / Baker, Nathan A. et al. | 2011