Lista de obras - Gregory Beran - Dominio Público Uruguay

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

artículo científico publicado en 2006

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.

artículo científico publicado en 2014

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,

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Accelerating MP2C dispersion corrections for dimers and molecular crystals.

artículo científico publicado en 2013

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

artículo científico publicado en 2018

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

artículo científico publicado en 2011

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

artículo científico publicado en 2018

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

artículo científico publicado en 2006

Averaged Condensed Phase Model for Simulating Molecules in Complex Environments.

artículo científico publicado en 2017

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

artículo científico publicado en 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.

artículo científico publicado en 2013

Conductance switching in diarylethenes bridging carbon nanotubes.

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2014

Extracting dominant pair correlations from many-body wave functions.

artículo científico publicado en 2004

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

artículo científico publicado en 2017

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

artículo científico publicado en 2007

Fragment and localized orbital methods in electronic structure theory

artículo científico publicado en 2012

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2021

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

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

artículo científico publicado en 2019

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

artículo científico publicado en 2020

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

artículo científico publicado en 2010

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

artículo científico publicado en 2011

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

artículo científico publicado en 2008

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

artículo científico publicado en 2009

Theoretical predictions suggest carbon dioxide phases III and VII are identical

artículo científico publicado en 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.

artículo científico publicado en 2005

Vibrations of a chelated proton in a protonated tertiary diamine.

artículo científico publicado en 2011

Lista de obras de 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.