UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 1.862

Sortiert nach

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chemical reviews, 2016-05, Vol.116 (9), p.5567-5613

Beran, Gregory J. O

2016

Volltextzugriff (PDF)

Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

Chemical science (Cambridge), 2023-11, Vol.14 (46), p.1329-13312

Beran, Gregory J. O

2023

Volltextzugriff (PDF)

I Am as Fooled as You Are, Say Some Primates ... But Only Sometimes

Journal of comparative psychology (1983), 2023-05, Vol.137 (2), p.77-79

2023

Volltextzugriff (PDF)

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

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (27), p.14992-15

2019

Volltextzugriff (PDF)

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

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.826-840

2021

Volltextzugriff (PDF)

How many more polymorphs of ROY remain undiscovered

Chemical science (Cambridge), 2022-02, Vol.13 (5), p.1288-1297

2022

Volltextzugriff (PDF)

Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

Angewandte Chemie (International ed.), 2013-03, Vol.52 (11), p.3241-3245

International ed. in English, 2013

Volltextzugriff (PDF)

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: a path toward chemical accuracy

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.3695-3712

2022

Volltextzugriff (PDF)

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-03, Vol.9 (8), p.2848-2857

2021

Volltextzugriff (PDF)

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

The Journal of chemical physics, 2020-12, Vol.153 (22), p.224105-224105

2020

Volltextzugriff (PDF)

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

Accounts of chemical research, 2016-11, Vol.49 (11), p.2501-2508

2016

Volltextzugriff (PDF)

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3065-3079

2015

Volltextzugriff (PDF)

Assessing the Perception of Face Pareidolia in Children (Homo sapiens), Rhesus Monkeys (Macaca mulatta), and Capuchin Monkeys (Sapajus apella)

Journal of comparative psychology (1983), 2023-05, Vol.137 (2), p.90-101

2023

Volltextzugriff (PDF)

The interplay of intra- and intermolecular errors in modeling conformational polymorphs

The Journal of chemical physics, 2022-03, Vol.156 (10), p.104112-104112

2022

Volltextzugriff (PDF)

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

Journal of chemical theory and computation, 2018-09, Vol.14 (9), p.4711-4721

2018

Volltextzugriff (PDF)

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

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7578-759

2012

Volltextzugriff (PDF)

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

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3733-3742

2011

Volltextzugriff (PDF)

Dipole Effects on Electron Transfer are Enormous

Angewandte Chemie International Edition, 2018-09, Vol.57 (38), p.12365-12369

International ed. in English, 2018

Volltextzugriff (PDF)

Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding

The Journal of chemical physics, 2021-04, Vol.154 (13), p.134109-134109

2021

Volltextzugriff (PDF)

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

The Journal of chemical physics, 2012-11, Vol.137 (17), p.174106-174106

2012

Volltextzugriff (PDF)

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

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164115-164115

Beran, Gregory J O

2009

Volltextzugriff (PDF)

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

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6043-6051

2017

Volltextzugriff (PDF)

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Journal of physical chemistry. C, 2009-03, Vol.113 (12), p.4898-4908

2009

Volltextzugriff (PDF)

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

Crystal growth & design, 2016-11, Vol.16 (11), p.6479-6493

2016

Volltextzugriff (PDF)

1 – 25 von 1.862

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(1.498)
Mit Volltextzugriff
(1.582)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

5 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

15 weitere anzeigen...

Weniger anzeigen...

Zeitschrift / Serie

5 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(3)
... seit 90 Tagen
(8)

Menü

Weitere Dienste

Einstellungen

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

I Am as Fooled as You Are, Say Some Primates ... But Only Sometimes

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

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

How many more polymorphs of ROY remain undiscovered

Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: a path toward chemical accuracy

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

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

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Assessing the Perception of Face Pareidolia in Children (Homo sapiens), Rhesus Monkeys (Macaca mulatta), and Capuchin Monkeys (Sapajus apella)

The interplay of intra- and intermolecular errors in modeling conformational polymorphs

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

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

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

Dipole Effects on Electron Transfer are Enormous

Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding

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

Establishing an infrastructure for collaboration in primate cognition research

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

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

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

Suchergebnisse filtern