Gregory J O Beran

发表

Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.

Dominique Nocito, Gregory J O Beran, G. Beran, 2017, The Journal of chemical physics.

Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization.

Dominique Nocito, Gregory J O Beran, G. Beran, 2018, Journal of chemical theory and computation.

Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems

Gregory J O Beran, Pablo A Unzueta, G. Beran, 2020, J. Comput. Chem..

Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way

Gregory J O Beran, 2015, ACS central science.

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.

Gregory J O Beran, G. Beran, Kaushik D Nanda, 2012, The Journal of chemical physics.

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations.

Gregory J O Beran, Martin Head-Gordon, M. Head‐Gordon, 2006, The Journal of chemical physics.

First-principles thermochemistry for the production of TiO2 from TiCl4.

Markus Kraft, Gregory J O Beran, William H Green, 2007, The journal of physical chemistry. A.

Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.

Gregory J O Beran, Jan Řezáč, Chandler Greenwell, 2018, Journal of chemical theory and computation.

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields.

Gregory J O Beran, G. Beran, 2009, The Journal of chemical physics.

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods.

Gregory J O Beran, Martin Head-Gordon, Gemma Christian, 2005, The journal of physical chemistry. A.

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.

Gregory J O Beran, Shuhao Wen, G. Beran, 2012, Physical chemistry chemical physics : PCCP.