List of works - Gregory Beran

A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation.

scientific article

A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly

scientific article published on 21 March 2018

A new era for ab initio molecular crystal lattice energy prediction.

scientific article

Ab initio prediction of the polymorph phase diagram for crystalline methanol† †Electronic Supplementary Information (ESI) available: Discussion of the experimental uncertainties, additional modeling details, structure overlays, sensitivity analysis,

scientific article

Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.

scientific article

Accelerating MP2C dispersion corrections for dimers and molecular crystals.

scientific article published in June 2013

Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory

scientific article published on 21 September 2018

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

scientific article

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

scientific article published on 22 August 2018

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Averaged Condensed Phase Model for Simulating Molecules in Complex Environments.

scientific article published on 7 February 2017

Boron carbides as efficient, metal-free, visible-light-responsive photocatalysts.

scientific article published on 28 January 2013

Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics

article

Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.

scientific article

Conductance switching in diarylethenes bridging carbon nanotubes.

scientific article published in January 2011

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

scientific article published on 27 July 2012

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

article

Dipole Effects on Electron Transfer are Enormous

scientific article published on 14 June 2018

Exploiting space-group symmetry in fragment-based molecular crystal calculations

scientific article published in October 2014

Extracting dominant pair correlations from many-body wave functions.

scientific article published in July 2004

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

scientific article published in March 2017

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

scientific article published on 19 April 2007

Fragment and localized orbital methods in electronic structure theory

scientific article published on 08 May 2012

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion

scientific article published on 01 October 2018

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

scientific article published on 15 November 2017

Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation

scientific article published on 06 September 2019

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

scientific article published on 01 July 2019

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

scientific article published on 13 June 2018

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

scientific article published on 01 August 2005

On the nature of unrestricted orbitals in variational active space wave functions.

scientific article published in August 2006

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

scientific article published on 14 January 2020

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

scientific article published on 04 August 2020

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning

scientific article published on 14 January 2021

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

scientific article

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

scientific article published in November 2012

Reduced computational cost of polarizable force fields by a modification of the always stable predictor-corrector

scientific article published on 01 April 2019

Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals

scientific article published on 01 December 2020

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization.

scientific article published in January 2010

Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase.

scientific article published on 2 December 2011

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.

scientific article published in January 2008

The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations

scientific article published in July 2009

Theoretical predictions suggest carbon dioxide phases III and VII are identical

scientific article published on 5 September 2017

Towards reliable ab initio sublimation pressures for organic molecular crystals - are we there yet?

scientific article published on 01 July 2019

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.

scientific article published in October 2005

Vibrations of a chelated proton in a protonated tertiary diamine.

scientific article published on 13 October 2011

List of works by Gregory Beran

A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation.

A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly

A new era for ab initio molecular crystal lattice energy prediction.

Ab initio prediction of the polymorph phase diagram for crystalline methanol† †Electronic Supplementary Information (ESI) available: Discussion of the experimental uncertainties, additional modeling details, structure overlays, sensitivity analysis,

Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.

Accelerating MP2C dispersion corrections for dimers and molecular crystals.

Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

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

Advances in methods and algorithms in a modern quantum chemistry program package.

Averaged Condensed Phase Model for Simulating Molecules in Complex Environments.

Boron carbides as efficient, metal-free, visible-light-responsive photocatalysts.

Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics

Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.

Conductance switching in diarylethenes bridging carbon nanotubes.

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

Dipole Effects on Electron Transfer are Enormous

Exploiting space-group symmetry in fragment-based molecular crystal calculations

Extracting dominant pair correlations from many-body wave functions.

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

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

Fragment and localized orbital methods in electronic structure theory

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

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

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

On the nature of unrestricted orbitals in variational active space wave functions.

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

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

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

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

Reduced computational cost of polarizable force fields by a modification of the always stable predictor-corrector

Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization.

Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase.

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.

The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations

Theoretical predictions suggest carbon dioxide phases III and VII are identical

Towards reliable ab initio sublimation pressures for organic molecular crystals - are we there yet?

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.

Vibrations of a chelated proton in a protonated tertiary diamine.