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GrowBag graphs for keyword ? (Num. hits/coverage)
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Results
Found 61 publication records. Showing 61 according to the selection in the facets
Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
92 | Ponnadurai Ramasami |
Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Chloroethane and Solvent Effects. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (2) ![In: Computational Science - ICCS 2007, 7th International Conference, Beijing, China, May 27 - 30, 2007, Proceedings, Part II, pp. 296-303, 2007, Springer, 978-3-540-72585-5. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
76 | Hassan H. Abdallah, Ponnadurai Ramasami |
First Principle Study of the Anti- and Syn-Conformers of Thiophene-2-Carbonyl Fluoride and Selenophene-2-Carbonyl Fluoride in the Gas and Solution Phases. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCS (2) ![In: Computational Science - ICCS 2009, 9th International Conference, Baton Rouge, LA, USA, May 25-27, 2009, Proceedings, Part II, pp. 114-121, 2009, Springer, 978-3-642-01972-2. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
Thiophene-2-carbonyl fluoride, Selenophene-2-carbonyl fluoride, MP2, DFT/B3LYP, energy difference, rotational barrier, solvent effect |
72 | M. Ramalingam, K. Ramasami, Ponnambalam Venuvanalingam, V. Sethuraman |
C-H Functionalisation Through Singlet Chlorocarbenes Insertions - MP2 and DFT Investigations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (3) ![In: Computational Science - ICCS 2006, 6th International Conference, Reading, UK, May 28-31, 2006, Proceedings, Part III, pp. 143-152, 2006, Springer, 3-540-34383-0. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
69 | M. Ramalingam, K. Ramasami, Ponnambalam Venuvanalingam, J. Swaminathan |
Ab Initio and DFT Investigations of the Mechanistic Pathway of Singlet Bromocarbenes Insertion into C-H Bonds of Methane and Ethane. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (2) ![In: Computational Science - ICCS 2007, 7th International Conference, Beijing, China, May 27 - 30, 2007, Proceedings, Part II, pp. 288-295, 2007, Springer, 978-3-540-72585-5. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
bromocarbenes, ab initio, DFT, insertions, IRC |
69 | Ponnadurai Ramasami |
Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Fluoro-2-Haloethanes CH2F-CH2X (X=Cl, Br, I) by Ab Initio and Density Functional Methods: Absence of Gauche Effect. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (3) ![In: Computational Science - ICCS 2006, 6th International Conference, Reading, UK, May 28-31, 2006, Proceedings, Part III, pp. 153-160, 2006, Springer, 3-540-34383-0. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
53 | Ponnadurai Ramasami |
First Principle Gas Phase Study of the Trans and Gauche Rotamers of 1, 2-Diisocyanoethane, 1, 2-Diisocyanodisilane and Isocyano(isocyanomethyl)silane. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCS (2) ![In: Computational Science - ICCS 2008, 8th International Conference, Kraków, Poland, June 23-25, 2008, Proceedings, Part II, pp. 344-352, 2008, Springer, 978-3-540-69386-4. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
1 & 2-diisocyanoethane, 1 & 2-diisocyanodisilane and isocyano (isocyano-methyl)silane, MP2, DFT/B3LYP, energy difference, rotational barrier |
53 | Anna Amat, Antonio Sgamellotti, Simona Fantacci |
Theoretical Study of the Structural and Electronic Properties of Luteolin and Apigenin Dyes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (1) ![In: Computational Science and Its Applications - ICCSA 2008, International Conference, Perugia, Italy, June 30 - July 3, 2008, Proceedings, Part I, pp. 1141-1155, 2008, Springer, 978-3-540-69838-8. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
MP2, flavones, flavonoids, apigenin, luteolin, electronic structure, DFT |
52 | Zhen Zhang, Alain Greiner, Sami Taktak |
A reconfigurable routing algorithm for a fault-tolerant 2D-Mesh Network-on-Chip. ![Search on Bibsonomy](Pics/bibsonomy.png) |
DAC ![In: Proceedings of the 45th Design Automation Conference, DAC 2008, Anaheim, CA, USA, June 8-13, 2008, pp. 441-446, 2008, ACM, 978-1-60558-115-6. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
2D-Mesh NoC, DSPIN, MP2-SoC, fault-tolerant, reconfiguration, routing algorithm |
52 | Dmytro Bykov, Thomas Kjærgaard |
The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2). ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 38(4), pp. 228-237, 2017. The full citation details ...](Pics/full.jpeg) |
2017 |
DBLP DOI BibTeX RDF |
|
52 | Sirous Yourdkhani, Miroslaw Jablonski |
Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 38(11), pp. 773-780, 2017. The full citation details ...](Pics/full.jpeg) |
2017 |
DBLP DOI BibTeX RDF |
|
52 | Anuja P. Rahalkar, Michio Katouda, Shridhar R. Gadre, Shigeru Nagase |
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 31(13), pp. 2405-2418, 2010. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
52 | Patrick Musch, Bernd Engels |
DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 27(10), pp. 1055-1062, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
52 | Zhi-Xiang Wang, Yong Duan |
Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Φ, Ψ) energy maps and conformers in the gas phase, ether, and water. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 25(14), pp. 1699-1716, 2004. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
26 | Subodh Khire, Shridhar R. Gadre |
Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(3), pp. 261-267, January 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
26 | Regina Matveeva, Merete Falck Erichsen, Henrik Koch, Ida-Marie Høyvik |
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T). ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(2), pp. 121-131, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
26 | Menghan Wang, Yuchen Guo, Zhenqi Zhao, Guangzheng Hu, Yuming Shen, Mingming Gong, Philip H. S. Torr |
MP2: A Momentum Contrast Approach for Recommendation with Pointwise and Pairwise Learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2204.08326, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
26 | Menghan Wang, Yuchen Guo, Zhenqi Zhao, Guangzheng Hu, Yuming Shen, Mingming Gong, Philip H. S. Torr |
MP2: A Momentum Contrast Approach for Recommendation with Pointwise and Pairwise Learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SIGIR ![In: SIGIR '22: The 45th International ACM SIGIR Conference on Research and Development in Information Retrieval, Madrid, Spain, July 11 - 15, 2022, pp. 2105-2109, 2022, ACM, 978-1-4503-8732-3. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
26 | Zaki S. Safi, Nuha Wazzan |
Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compounds. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(16), pp. 1106-1117, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
26 | Giuseppe M. J. Barca, Jorge L. Galvez Vallejo, David L. Poole, Melisa Alkan, Ryan Stocks, Alistair P. Rendell, Mark S. Gordon |
Enabling large-scale correlated electronic structure calculations: scaling the RI-MP2 method on summit. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SC ![In: International Conference for High Performance Computing, Networking, Storage and Analysis, SC 2021, St. Louis, Missouri, USA, November 14-19, 2021, pp. 40, 2021, ACM, 978-1-4503-8442-1. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
26 | Awatef Hattab, Zoubeida Dhaouadi, Alhadji Malloum, Jean Jules Fifen, Souad Lahmar, Nino Russo, Emilia Sicilia |
Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH3)n = 1-10]+ clusters from DFT and MP2 investigations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 40(18), pp. 1707-1717, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
|
26 | He Su, Hui Wang 0042, Hongyan Wang, Yunxiang Lu, Zhengdan Zhu |
Description of noncovalent interactions involving π-system with high precision: An assessment of RPA, MP2, and DFT-D methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 40(17), pp. 1643-1651, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
|
26 | JaeHyuk Kwack, Colleen Bertoni, Buu Pham, Jeff Larkin |
Performance of the RI-MP2 Fortran Kernel of GAMESS on GPUs via Directive-Based Offloading with Math Libraries. ![Search on Bibsonomy](Pics/bibsonomy.png) |
WACCPD@SC ![In: Accelerator Programming Using Directives - 6th International Workshop, WACCPD 2019, Denver, CO, USA, November 18, 2019, Revised Selected Papers, pp. 91-113, 2019, Springer, 978-3-030-49942-6. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
|
26 | Ugur Bozkaya |
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 39(7), pp. 351-360, 2018. The full citation details ...](Pics/full.jpeg) |
2018 |
DBLP DOI BibTeX RDF |
|
26 | Bun Chan, Lars Goerigk, Leo Radom |
On the inclusion of post-MP2 contributions to double-Hybrid density functionals. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 37(2), pp. 183-193, 2016. The full citation details ...](Pics/full.jpeg) |
2016 |
DBLP DOI BibTeX RDF |
|
26 | Michio Katouda, Akira Naruse, Yukihiko Hirano, Takahito Nakajima |
Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 37(30), pp. 2623-2633, 2016. The full citation details ...](Pics/full.jpeg) |
2016 |
DBLP DOI BibTeX RDF |
|
26 | Ivan Carnimeo, Chiara Cappelli, Vincenzo Barone |
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 36(31), pp. 2271-2290, 2015. The full citation details ...](Pics/full.jpeg) |
2015 |
DBLP DOI BibTeX RDF |
|
26 | Venera Khoromskaia, Boris N. Khoromskij |
Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 185(1), pp. 2-10, 2014. The full citation details ...](Pics/full.jpeg) |
2014 |
DBLP DOI BibTeX RDF |
|
26 | Po-Chun Liu, Wei-Ping Hu |
The MC-DFT approach including the SCS-MP2 energies to the new minnesota-type functionals. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 35(21), pp. 1560-1567, 2014. The full citation details ...](Pics/full.jpeg) |
2014 |
DBLP DOI BibTeX RDF |
|
26 | Masato Tanaka, Michio Katouda, Shigeru Nagase |
Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 34(29), pp. 2568-2575, 2013. The full citation details ...](Pics/full.jpeg) |
2013 |
DBLP DOI BibTeX RDF |
|
26 | Grzegorz Mazur, Marcin Makowski, Jakub Sumera, Krzysztof Kowalczyk |
Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Informatics ![In: Comput. Informatics 31(3), pp. 665-, 2012. The full citation details ...](Pics/full.jpeg) |
2012 |
DBLP BibTeX RDF |
|
26 | Feng Yu 0015 |
Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 33(15), pp. 1347-1352, 2012. The full citation details ...](Pics/full.jpeg) |
2012 |
DBLP DOI BibTeX RDF |
|
26 | Cecilia Coletti, Nazzareno Re |
Performance of DFT and MP2 Approaches for Geometry of Rhenium Allenylidenes Complexes and the Thermodynamics of Phosphines Addition. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (1) ![In: Computational Science and Its Applications - ICCSA 2012 - 12th International Conference, Salvador de Bahia, Brazil, June 18-21, 2012, Proceedings, Part I, pp. 738-751, 2012, Springer, 978-3-642-31124-6. The full citation details ...](Pics/full.jpeg) |
2012 |
DBLP DOI BibTeX RDF |
|
26 | Jon Baker, Krzysztof Wolinski |
An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 32(15), pp. 3304-3312, 2011. The full citation details ...](Pics/full.jpeg) |
2011 |
DBLP DOI BibTeX RDF |
|
26 | Rafal A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper, David P. Tew |
The MP2-F12 method in the TURBOMOLE program package. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 32(11), pp. 2492-2513, 2011. The full citation details ...](Pics/full.jpeg) |
2011 |
DBLP DOI BibTeX RDF |
|
26 | Raimund Dachselt, Matt Jones 0001, Jonna Häkkilä, Markus Löchtefeld, Michael Rohs, Enrico Rukzio |
Mobile and personal projection (MP2). ![Search on Bibsonomy](Pics/bibsonomy.png) |
CHI Extended Abstracts ![In: Proceedings of the International Conference on Human Factors in Computing Systems, CHI 2011, Extended Abstracts Volume, Vancouver, BC, Canada, May 7-12, 2011, pp. 21-23, 2011, ACM, 978-1-4503-0268-5. The full citation details ...](Pics/full.jpeg) |
2011 |
DBLP DOI BibTeX RDF |
|
26 | Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki |
Describing electron correlation effects in the framework of the elongation method - Elongation-MP2: Formalism, implementation and efficiency. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 31(8), pp. 1733-1740, 2010. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
26 | Neetha Mohan, Kunduchi P. Vijayalakshmi, Nobuaki Koga, Cherumuttathu H. Suresh |
Comparison of aromatic NH***pi, OH***pi, and CH***pi interactions of alanine using MP2, CCSD, and DFT methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 31(16), pp. 2874-2882, 2010. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
26 | Chérif F. Matta |
How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 31(6), pp. 1297-1311, 2010. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
26 | Emildo Marcano, Emilio Squitieri, Juan Murgich, Humberto Soscún |
DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Methods Sci. Eng. ![In: J. Comput. Methods Sci. Eng. 9(4-6), pp. 343-352, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
|
26 | Nicolas Pouillon, Alexandre Bécoulet, Aline Vieira de Mello, François Pêcheux, Alain Greiner |
A Generic Instruction Set Simulator API for Timed and Untimed Simulation and Debug of MP2-SoCs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE International Workshop on Rapid System Prototyping ![In: Proceedings of the Twentienth IEEE/IFIP International Symposium on Rapid System Prototyping, Shortening the Path from Specification to Prototype, RSP 2009, Paris, France, 23-26 June 2009, pp. 116-122, 2009, IEEE Computer Society, 978-0-7695-3690-3. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
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26 | Cesare Pisani, Lorenzo Maschio, Silvia Casassa, Migen Halo, Martin Schütz, Denis Usvyat |
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 29(13), pp. 2113-2124, 2008. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
26 | Pablo Echenique, José Luis Alonso |
Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 29(9), pp. 1408-1422, 2008. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
26 | Peter Soliz |
Session MP2: Retinal image analysis. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ACSCC ![In: 42nd Asilomar Conference on Signals, Systems and Computers, ACSSC 2008, Pacific Grove, CA, USA, October 26-29, 2008, pp. 644-646, 2008, IEEE, 978-1-4244-2940-0. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
26 | Alan R. Ford, Tomasz Janowski, Peter Pulay |
Array files for computational chemistry: MP2 energies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 28(7), pp. 1215-1220, 2007. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
26 | Kazuya Ishimura, Peter Pulay, Shigeru Nagase |
New parallel algorithm for MP2 energy gradient calculations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 28(12), pp. 2034-2042, 2007. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
26 | Pedro Salvador, D. Asturiol, I. Mayer |
A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 27(13), pp. 1505-1516, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
26 | Kazuya Ishimura, Peter Pulay, Shigeru Nagase |
A new parallel algorithm of MP2 energy calculations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 27(4), pp. 407-413, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
26 | Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub |
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 25(6), pp. 823-834, 2004. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
26 | András Perczel, Ödön Farkas, Imre Jákli, Igor A. Topol, Imre G. Csizmadia |
Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 24(9), pp. 1026-1042, 2003. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
26 | Martin Steinebach, Jana Dittmann |
Capacity-optimized mp2 audio watermarking. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Security and Watermarking of Multimedia Contents ![In: Security and Watermarking of Multimedia Contents V, Santa Clara, CA, USA, January 20, 2003, pp. 44-54, 2003, SPIE, 978-0-8194-4820-0. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
26 | Jon Baker, Peter Pulay |
An efficient parallel algorithm for the calculation of canonical MP2 energies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 23(12), pp. 1150-1156, 2002. The full citation details ...](Pics/full.jpeg) |
2002 |
DBLP DOI BibTeX RDF |
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26 | Imre Jákli, András Perczel, Ödön Farkas, Attila G. Császár, Carlos P. Sosa, Imre G. Csizmadia |
Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 . ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 21(8), pp. 626-655, 2000. The full citation details ...](Pics/full.jpeg) |
2000 |
DBLP DOI BibTeX RDF |
|
26 | Isidoro García-Cruz, Miguel Castro, Annik Vivier Bunge |
DFT and MP2 molecular orbital determination of OH-toluene-O2 isomeric structures in the atmospheric oxidation of toluene. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 21(9), pp. 716-730, 2000. The full citation details ...](Pics/full.jpeg) |
2000 |
DBLP DOI BibTeX RDF |
|
26 | David E. Bernholdt |
Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Parallel Comput. ![In: Parallel Comput. 26(7-8), pp. 945-963, 2000. The full citation details ...](Pics/full.jpeg) |
2000 |
DBLP DOI BibTeX RDF |
|
26 | Béla Paizs, Sándor Suhai |
Comparative study of BSSE correction methods at DFT and MP2 levels of theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 19(6), pp. 575-584, 1998. The full citation details ...](Pics/full.jpeg) |
1998 |
DBLP DOI BibTeX RDF |
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26 | Robert Franke, Christoph Van Wüllen |
First-order relativistic corrections to MP2 energy from standard gradient codes: Comparison with results from density functional theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 19(14), pp. 1596-1603, 1998. The full citation details ...](Pics/full.jpeg) |
1998 |
DBLP DOI BibTeX RDF |
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26 | Ajay C. Limaye |
Parallel MP2-energy evaluation: Simulated shared memory approach on distributed memory parallel machines. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 18(4), pp. 552-561, 1997. The full citation details ...](Pics/full.jpeg) |
1997 |
DBLP DOI BibTeX RDF |
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26 | Antonio M. Márquez, Michel Dupuis |
Parallel Computation of the MP2 Energy on Distributed Memory Computers. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 16(4), pp. 395-404, 1995. The full citation details ...](Pics/full.jpeg) |
1995 |
DBLP DOI BibTeX RDF |
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26 | Jerzy Cioslowski, Ernst Joachim Weniger |
Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 14(12), pp. 1468-1481, 1993. The full citation details ...](Pics/full.jpeg) |
1993 |
DBLP DOI BibTeX RDF |
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26 | Frank Haase, Reinhart Ahlrichs |
Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 14(8), pp. 907-912, 1993. The full citation details ...](Pics/full.jpeg) |
1993 |
DBLP DOI BibTeX RDF |
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23 | Issa Yavari, Arash Jabbari, Shahram Moradi |
Conformations of 1, 2, 4, 6-Tetrathiepane. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (2) ![In: Computational Science and Its Applications - ICCSA 2004, International Conference, Assisi, Italy, May 14-17, 2004, Proceedings, Part II, pp. 432-436, 2004, Springer, 3-540-22056-9. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
Cyclic polysulfide, Stereochemistry, Conformational analysis, Ab initio calculations |
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