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The Journal of Physical Chemistry. A|August 22, 2009
Accurate benchmark calculations on the gas-phase basicities of small moleculesXiao He, Laszlo Fusti-Molnar, Kenneth M MerzThe Journal of Chemical Physics|August 21, 2009
Further analysis and comparative study of intermolecular interactions using dimers from the S22 databaseLaszlo Fusti Molnar, Xiao He, Bing Wang, et al.The Journal of Physical Chemistry. B|March 27, 2009
Importance of dispersion and electron correlation in ab initio protein foldingXiao He, Laszlo Fusti-Molnar, Guanglei Cui, et al.Research Square|December 16, 2024
Integrating Quantum Mechanics into Protein-Ligand Docking: Toward Higher Accuracy and ReliabilityLaszlo Fusti-MolnarJournal of Computer-Aided Molecular Design|February 28, 2012
Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexesNobuko Hamaguchi, Laszlo Fusti-Molnar, Stanislaw WlodekThe Journal of Chemical Physics|March 11, 2006
Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolutionJing Kong, Shawn T Brown, Laszlo Fusti-MolnarActa Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
Crystal structure prediction of rigid moleculesDennis M Elking, Laszlo Fusti-Molnar, Anthony NicholsJournal of Chemical Theory and Computation|April 20, 2010
Divide-and-Conquer Hartree-Fock Calculations on ProteinsXiao He, Kenneth M MerzJournal of Chemical Information and Modeling|February 12, 2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic AcidVictoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, et al.The Journal of Physical Chemistry. B|July 7, 2009
Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approachXiao He, Bing Wang, Kenneth M MerzPageof 179