Jacek Jakowski - Dissemin

Papers authored by Jacek Jakowski

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2012 Jacek Jakowski

, Stephan Irle, Keiji Morokuma

Time-dependent quantum dynamical simulations of C2condensation under extreme conditions

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Kasper Kristensen

, Ida-Marie Høyvik, Branislav Jansik, Poul Jørgensen, Thomas Kjærgaard

, Simen Reine, Jacek Jakowski

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

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2011 Jacek Jakowski

, Stephan Irle, Keiji Morokuma

Quantum Chemistry

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2010 Jacek Jakowski

, Stephan Irle, Keiji Morokuma

Collision-induced fusion of twoC60fullerenes: Quantum chemical molecular dynamics simulations

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2009 Jacek Jakowski

, Keiji Morokuma

Liouville-von Neumann molecular dynamics

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Guishan Zheng, Marcus Lundberg, Jacek Jakowski

, Thom Vreven, Michael J. Frisch, Keiji Morokuma

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

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2008 Srinivasan S. Iyengar, Isaiah Sumner, Jacek Jakowski

Hydrogen Tunneling in an Enzyme Active Site: A Quantum Wavepacket Dynamical Perspective

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Agnieszka Zielińska, Katarzyna Paradowska, Jacek Jakowski

, Iwona Wawer

13C CP MAS NMR and GIAO-CHF/DFT calculations of flavonoids: Morin, kaempferol, tricin, genistein, formononetin and 3,7-dihydroxyflavone

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2007 Piotr Skurski, Monika Sobczyk, Jacek Jakowski

, Jack Simons

Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation

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2006 Jacek Jakowski

, Isaiah Sumner, Srinivasan S. Iyengar

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

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F. E. Massoth, P. Politzer, M. C. Concha, J. S. Murray, J. Jakowski

, Jack Simons

Catalytic Hydrodeoxygenation of Methyl-Substituted Phenols: Correlations of Kinetic Parameters with Molecular Properties

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2005 Srinivasan S. Iyengar, Jacek Jakowski

Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems

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2004 Dorota Maciejewska, Jacek Jakowski

, Jerzy Kleps, Grzegorz Chałasiński

Conformational analysis of N-benzyl-N-o-tolyl-p-methylbenzene-sulfonamides from dynamic 1H NMR experiments and theoretical calculations

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2003 Jacek Jakowski

, Jack Simons

Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE)22-

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Jacek Jakowski

, Grzegorz Chałasiński, S. M. Cybulski, M. M. Szczȩśniak

Modeling of the three-body effects in the Ar[sub 2]O[sup −] trimer from ab initio calculations

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Jacek Jakowski

, Grzegorz Chałasiński, Malgorzata M. Szczęśniak, Slawomir M. Cybulski

Modeling of the Three-Body Effects in the Neutral Trimers in the Quartet State by ab initio Calculations. H3, Na3, and Na2B

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Jacek Jakowski

, Grzegorz Chałasiński, Joseph Gallegos, Mark W. Severson, M. M. Szczȩśniak

Characterization of Ar[sub n]O[sup −] clusters from ab initio and diffusion Monte Carlo calculations

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2000 Jacek Jakowski

, Jacek Kłos, Grzegorz Chałasiński, Mark W. Severson, M. M. Szczȩśniak, Sławomir M. Cybulski

Structure and energetics of ArnNO− clusters from ab initio calculations

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A. A. Buchachenko, Jacek Jakowski

, M. M. Szczȩśniak, G. Cha?asi?ski, Grzegorz Chałasiński, M. M. Szcz??niak, S. M. Cybulski

Ab initio based study of the ArO- photoelectron spectra: Selectivity of spin-orbit transitions

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1998 Jacek Jakowski

, G. Cha?asi?ski, Grzegorz Chałasiński, M. M. Szczȩśniak, M. M. Szcz??niak, Sławomir M. Cybulski

Many-body exchange effects in clusters of rare gases with a chromophore: He2CO2

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Papers authored by Jacek Jakowski