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The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations.Advances in methods and algorithms in a modern quantum chemistry program package.Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation.A new era for ab initio molecular crystal lattice energy prediction.Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.Theoretical predictions suggest carbon dioxide phases III and VII are identical.Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.Extracting dominant pair correlations from many-body wave functions.Conductance switching in diarylethenes bridging carbon nanotubes.Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization.Vibrations of a chelated proton in a protonated tertiary diamine.Accelerating MP2C dispersion corrections for dimers and molecular crystals.Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization.Averaged Condensed Phase Model for Simulating Molecules in Complex Environments.Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.Boron carbides as efficient, metal-free, visible-light-responsive photocatalysts.Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.First-principles thermochemistry for the production of TiO2 from TiCl4.Exploiting space-group symmetry in fragment-based molecular crystal calculations.On the nature of unrestricted orbitals in variational active space wave functions.Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase.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,Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theoryCrystal structure evaluation: calculating relative stabilities and other criteria: general discussionIdentifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansionAccurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller–Plesset Perturbation TheoryCalculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State DynamicsA Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-AssemblyNitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methodsFragment and localized orbital methods in electronic structure theoryDipole Effects on Electron Transfer are EnormousMassively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field PolarizationReduced computational cost of polarizable force fields by a modification of the always stable predictor-correctorOvercoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methodsImproving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation
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description
Forscher
@de
chercheur
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investigador
@es
researcher
@en
scheikundige
@nl
հետազոտող
@hy
研究者
@zh
name
Gregory Beran
@en
Gregory Beran
@es
Gregory Beran
@nl
Gregory J. O. Beran
@de
type
label
Gregory Beran
@en
Gregory Beran
@es
Gregory Beran
@nl
Gregory J. O. Beran
@de
prefLabel
Gregory Beran
@en
Gregory Beran
@es
Gregory Beran
@nl
Gregory J. O. Beran
@de
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P106
P21
P214
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1148693289
P31
P496
0000-0002-2229-2580