Year of publication
Type of media
Type of material
Licence
Language
1–50 of 122 hits
Sort by:
Sort by:
-
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
American Chemical Society | 2016| -
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
National licenceAmerican Institute of Physics | 2009| -
Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules
American Chemical Society | 2020| -
Ab initio prediction of the polymorph phase diagram for crystalline methanol
Free accessRoyal Society of Chemistry | 2018| -
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials
Free accessRoyal Society of Chemistry | 2023| -
Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way
Free accessAmerican Chemical Society | 2015| -
Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies
Royal Society of Chemistry | 2021| -
Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol
Royal Society of Chemistry | 2017| -
Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?
Royal Society of Chemistry | 2019| -
Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization
American Chemical Society | 2018| -
Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory
American Institute of Physics | 2015| -
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
American Chemical Society | 2010| -
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
American Chemical Society | 2011| -
Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations
American Chemical Society | 2012| -
Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT‑D Accurate Enough?
American Chemical Society | 2012| -
Fast divide-and-conquer algorithm for evaluating polarization in classical force fields
American Institute of Physics | 2017| -
Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion
Royal Society of Chemistry | 2018| -
Averaged Condensed Phase Model for Simulating Molecules in Complex Environments
American Chemical Society | 2017| -
Fragment and localized orbital methods in electronic structure theory
National licenceRoyal Society of Chemistry | 2012| -
Reduced computational cost of polarizable force fields by a modification of the always stable predictor-corrector
Free accessAmerican Institute of Physics | 2019| -
Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation
American Chemical Society | 2019| -
Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals
American Chemical Society | 2014| -
Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction
Royal Society of Chemistry | 2019| -
Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization
American Chemical Society | 2010| -
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory
American Chemical Society | 2018| -
Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
National licenceAmerican Institute of Physics | 2012| -
Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy
Royal Society of Chemistry | 2022| -
Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals
American Chemical Society | 2017| -
Accelerating MP2C dispersion corrections for dimers and molecular crystals
National licenceAmerican Institute of Physics | 2013| -
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ‑Machine Learning
American Chemical Society | 2021| -
Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
American Chemical Society | 2016| -
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
American Chemical Society | 2015| -
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Free accessRoyal Society of Chemistry | 2015| -
Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions
American Chemical Society | 2016| -
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
National licenceRoyal Society of Chemistry | 2012| -
Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods
American Institute of Physics | 2015| -
Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs
Free accessTaylor & Francis Verlag | 2023| -
The localizability of valence space electron–electron correlations in pair-based coupled cluster models
Taylor & Francis Verlag | 2006| -
Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent
Free accessAmerican Institute of Physics | 2013|
Send my search to (beta)
Send your search query (search terms without filters) to other databases, portals and catalogues to find more interesting hits.
Dimensions:
full data search
or
title and abstract search
Dimensions is a database for abstracts and citations that links information on research funding with the resulting publications, studies and patents.
TIB AV portal
In the TIB AV-Portal, audiovisual media from science and teaching can be foundand own scientific videos can be published.
Specialised Information Service for Mobility and Transport Research (FID move)
Open Research Knowledge Graph (ORKG)
The FID move can be used to search for subject-specific literature, research data and other information from mobility and transport research.
The Open Research Knowledge Graph provides structured descriptions of research content and makes it comparable.
Common Union Catalogue (GVK)
Freely accessible part of the collaborative K10plus catalogue with materials relevant for interlibrary loan and direct delivery services.