L. Fusti-Molnar

发表

Report on the sixth blind test of organic crystal structure prediction methods

Claire S. Adjiman, Julio C. Facelli, Sanjaya Lohani, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory

Peter Pulay, Laszlo Fusti-Molnar, P. Pulay, 2002 .

Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid

David L Mobley, Victoria T Lim, Christopher I Bayly, 2019, J. Chem. Inf. Model..

Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid

D. Mobley, C. Bayly, V. Lim, 2018 .

Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution.

Shawn T. Brown, Jing Kong, L. Fusti-Molnar, 2006, The Journal of chemical physics.

Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method

Jon Baker, Peter Pulay, Laszlo Fusti-Molnar, 2004 .

The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basis

Peter Pulay, Laszlo Fusti-Molnar, P. Pulay, 2002 .

Photodissociation of HOBr. I. Ab initio potential energy surfaces for the three lowest electronic states and calculation of rotational–vibrational energy levels and wave functions

P. Szalay, G. G. Balint-Kurti, L. Fusti-Molnar, 1999 .

Photodissociation of DOBr—Time-dependent wavepacket calculations

Alex Brown, G. G. Balint-Kurti, L. Fusti-Molnar, 2001 .

Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands

Alex Brown, Laszlo Fusti-Molnar, G. G. Balint-Kurti, 2001 .

New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forces

Laszlo Fusti-Molnar, L. Fusti-Molnar, 2003 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes

Stanislaw Wlodek, Laszlo Fusti-Molnar, Nobuko Hamaguchi, 2012, Journal of Computer-Aided Molecular Design.

Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid

Victoria T. Lim, D. Mobley, C. Bayly, 2018 .

High-quality theoretical potential energy surface for Be2 by using the multireference averaged quadratic coupled-cluster (MR-AQCC) method and large basis sets

Péter G. Szalay, Laszlo Fusti-Molnar, P. Szalay, 1996 .

Supporting Information for: “Hidden Hemibonding in the Aqueous Hydroxyl Radical”

W. Goddard, A. Dutoi, S. Levchenko, 2021 .

Importance of dispersion and electron correlation in ab initio protein folding.

Kenneth M. Merz, Guanglei Cui, Xiao He, 2009, The journal of physical chemistry. B.