Search results for "MP2"

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.	International Conference on Computational Science (2)	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.	ICCS (2)	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.	International Conference on Computational Science (3)	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.	International Conference on Computational Science (2)	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.	International Conference on Computational Science (3)	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.	ICCS (2)	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.	ICCSA (1)	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.	DAC	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).	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	2010	DBLP DOI BibTeX RDF
52	Patrick Musch, Bernd Engels	DIESEL-MP2: A new program to perform large-scale multireference-MP2 computations.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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).	J. Comput. Chem.	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.	CoRR	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.	SIGIR	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.	J. Comput. Chem.	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.	SC	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	WACCPD@SC	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.	J. Comput. Chem.	2018	DBLP DOI BibTeX RDF
26	Bun Chan, Lars Goerigk, Leo Radom	On the inclusion of post-MP2 contributions to double-Hybrid density functionals.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	Comput. Phys. Commun.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	Comput. Informatics	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.	J. Comput. Chem.	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.	ICCSA (1)	2012	DBLP DOI BibTeX RDF
26	Jon Baker, Krzysztof Wolinski	An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies.	J. Comput. Chem.	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.	J. Comput. Chem.	2011	DBLP DOI BibTeX RDF
26	Raimund Dachselt, Matt Jones 0001, Jonna Häkkilä, Markus Löchtefeld, Michael Rohs, Enrico Rukzio	Mobile and personal projection (MP2).	CHI Extended Abstracts	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.	J. Comput. Chem.	2010	DBLP DOI BibTeX RDF
26	Neetha Mohan, Kunduchi P. Vijayalakshmi, Nobuaki Koga, Cherumuttathu H. Suresh	Comparison of aromatic NH*pi, OHpi, and CH**pi interactions of alanine using MP2, CCSD, and DFT methods.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Methods Sci. Eng.	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.	IEEE International Workshop on Rapid System Prototyping	2009	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	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.	J. Comput. Chem.	2008	DBLP DOI BibTeX RDF
26	Peter Soliz	Session MP2: Retinal image analysis.	ACSCC	2008	DBLP DOI BibTeX RDF
26	Alan R. Ford, Tomasz Janowski, Peter Pulay	Array files for computational chemistry: MP2 energies.	J. Comput. Chem.	2007	DBLP DOI BibTeX RDF
26	Kazuya Ishimura, Peter Pulay, Shigeru Nagase	New parallel algorithm for MP2 energy gradient calculations.	J. Comput. Chem.	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.	J. Comput. Chem.	2006	DBLP DOI BibTeX RDF
26	Kazuya Ishimura, Peter Pulay, Shigeru Nagase	A new parallel algorithm of MP2 energy calculations.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	2003	DBLP DOI BibTeX RDF
26	Martin Steinebach, Jana Dittmann	Capacity-optimized mp2 audio watermarking.	Security and Watermarking of Multimedia Contents	2003	DBLP DOI BibTeX RDF
26	Jon Baker, Peter Pulay	An efficient parallel algorithm for the calculation of canonical MP2 energies.	J. Comput. Chem.	2002	DBLP DOI BibTeX RDF
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 .	J. Comput. Chem.	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.	J. Comput. Chem.	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.	Parallel Comput.	2000	DBLP DOI BibTeX RDF
26	Béla Paizs, Sándor Suhai	Comparative study of BSSE correction methods at DFT and MP2 levels of theory.	J. Comput. Chem.	1998	DBLP DOI BibTeX RDF
26	Robert Franke, Christoph Van Wüllen	First-order relativistic corrections to MP2 energy from standard gradient codes: Comparison with results from density functional theory.	J. Comput. Chem.	1998	DBLP DOI BibTeX RDF
26	Ajay C. Limaye	Parallel MP2-energy evaluation: Simulated shared memory approach on distributed memory parallel machines.	J. Comput. Chem.	1997	DBLP DOI BibTeX RDF
26	Antonio M. Márquez, Michel Dupuis	Parallel Computation of the MP2 Energy on Distributed Memory Computers.	J. Comput. Chem.	1995	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
26	Frank Haase, Reinhart Ahlrichs	Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program.	J. Comput. Chem.	1993	DBLP DOI BibTeX RDF
23	Issa Yavari, Arash Jabbari, Shahram Moradi	Conformations of 1, 2, 4, 6-Tetrathiepane.	ICCSA (2)	2004	DBLP DOI BibTeX RDF	Cyclic polysulfide, Stereochemistry, Conformational analysis, Ab initio calculations