Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis
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November 1995 |
Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules
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August 2011 |
On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study
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December 2011 |
New acentric materials constructed from aminopyridines and 4-nitrophenol
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January 2013 |
Refinement of the structure of thiourea: A neutron diffraction study at 293 K
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January 1978 |
Terahertz all-optical modulation in a silicon–polymer hybrid system
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August 2006 |
Current Status of the AMOEBA Polarizable Force Field
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March 2010 |
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme
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December 2015 |
New developments in evolutionary structure prediction algorithm USPEX
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April 2013 |
Efficient phase-matched second-harmonic generation and sum-frequency mixing in urea
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October 1979 |
Electronic Hyperpolarizabilities for Donor−Acceptor Molecules with Long Conjugated Bridges: Calculations versus Experiment
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October 2009 |
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
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May 2003 |
Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?
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November 2009 |
A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems
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July 2015 |
Supramolecular Synthons and Crystal Structure Prediction of Organic Compounds
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November 2004 |
Halogen Bonds in Crystal Engineering: Like Hydrogen Bonds yet Different
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May 2014 |
Kristallchemische Charakterisierung einiger monoacylierter Harnstoffderivate
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June 1973 |
Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal
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June 2008 |
Large local-field effects in the second-harmonic susceptibility of crystalline urea
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September 1993 |
Optical second harmonic generation in organic crystals: urea and ammonium-malate
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January 1978 |
Calculation of macroscopic first-, second-, and third-order optical susceptibilities for the urea crystal
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October 1998 |
First-principles study of the dynamical and nonlinear optical properties of urea single crystals
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January 2010 |
Supramolecular Self-Assembled Dendritic Nonlinear Optical Chromophores: Fine-Tuning of Arene-Perfluoroarene Interactions for Ultralarge Electro-Optic Activity and Enhanced Thermal Stability
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May 2009 |
Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores
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June 2005 |
Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit
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February 2010 |
Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules
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October 1997 |
All-Optical Switching in Rubidium Vapor
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April 2005 |
The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme
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December 2009 |
Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching
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September 2008 |
Untangling the Excited States of DR1 in Solution: An Experimental and Theoretical Study
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May 2008 |
How Evolutionary Crystal Structure Prediction Works—and Why
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March 2011 |
Nonlinear optical properties of organic crystals with hydrogen‐bonded molecular units: The case of urea
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October 1982 |
A new theoretical insight into the nature of intermolecular interactions in the molecular crystal of urea
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July 2002 |
Organic materials for nonlinear optics
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March 1993 |
Molecular Orbital Study of Crystalline p -Benzoquinone
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September 1999 |
USPEX—Evolutionary crystal structure prediction
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December 2006 |
Theoretical Study of Urea and Thiourea. 2. Chains and Ribbons
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February 2000 |
Crystal engineering of molecular NLO materials
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January 1997 |
Mechanism of Linear and Nonlinear Optical Properties of the Urea Crystal Family
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May 2011 |
Supramolecular step in design of nonlinear optical materials: Effect of π … π stacking aggregation on hyperpolarizability
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September 2013 |
The electro-optic coefficients of urea
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January 1979 |
Structural classes and space groups of organic homomolecular crystals: new statistical data
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July 1995 |
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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September 2007 |
The crystal structure and molecular thermal motion of urea at 12, 60 and 123 K from neutron diffraction
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June 1984 |
Structure-nonlinearity relationship of urea crystal: an ab initio study
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July 2003 |
Polarization effects on the electric properties of urea and thiourea molecules in solid phase
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December 2015 |
On the influence of non-additive interactions on the optical properties of the selected subsystems of crystalline urea
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April 2005 |
Inducing structural polarity using fluorinated organics: X-ray crystal structures of p-XC6F4CN (X = Cl, Br, I)Electronic supplementary data (ESI) available: the crystal structure of p-BrC6F4CN in .pdb format. See http://www.rsc.org/suppdata/cc/b1/b107665p/
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November 2001 |
Improving the Second-Order Nonlinear Optical Response of Fluorescent Proteins: The Symmetry Argument
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March 2013 |
Phase-matched second harmonic generation in urea
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August 1977 |
Distributed Multipole Analysis: Stability for Large Basis Sets
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September 2005 |
A benchmark for non-covalent interactions in solids
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August 2012 |
Monolithic Silicon Integration of Scaled Photonic Switch Fabrics, CMOS Logic, and Device Driver Circuits
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February 2014 |
Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects
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January 1994 |
Crystal fingerprint space – a novel paradigm for studying crystal-structure sets
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August 2010 |
Molecular Structure, Symmetry, and Shape as Design Elements in the Fabrication of Molecular Crystals for Second Harmonic Generation and the Role of Molecules-in-Materials
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March 2008 |
Noncovalent Synthesis of Shape-Persistent Cyclic Hexamers from Ditopic Hydrazide-Based Supramolecular Synthons and Asymmetric Induction of Supramolecular Chirality
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September 2009 |
Ab initio molecular simulations with numeric atom-centered orbitals
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November 2009 |
Automation of AMOEBA polarizable force field parameterization for small molecules
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February 2012 |
Electron-density distribution in urea. A multipolar expansion
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July 1980 |
Electronic Properties of a New Two-Photon Absorbing Fluorene Derivative: The Role of Hartree–Fock Exchange in the Density Functional Theory Design of Improved Nonlinear Chromophores
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November 2009 |
A review of ultrafast optics and optoelectronics
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November 2002 |
Two-Photon Absorption Properties of New Fluorene-Based Singlet Oxygen Photosensitizers
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February 2009 |
Thermal effects in urea: the crystal structure at –140°C and at room temperature
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July 1961 |
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
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June 2006 |
Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results
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February 1999 |
Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability
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July 2008 |
cp2k: atomistic simulations of condensed matter systems
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
https://doi.org/10.1002/wcms.1159
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June 2013 |
Electric Field Modulated Nonlinear Optical Properties of Donor-Acceptor Polyenes: Sum-Over-States Investigation of the Relationship between Molecular Polarizabilities (.alpha., .beta., and .gamma.) and Bond Length Alternation
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November 1994 |
Gaussian Basis Sets for Molecular Calculations
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book
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January 1977 |