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References from Predictions of High-Order Electric Properties of Molecules: Can We Benefit from Machine Learning?. Local targets link to admitted publications; unresolved targets remain external evidence.
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
10.1021/ci300415d · 2012 · External reference
Theory-Inspired Development of Organic Electro-optic Materials
10.1021/ar800264w · 2010 · External reference
Design and Characterization of Molecular Nonlinear Optical Switches
10.1021/ar4000955 · 2013 · External reference
Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches
10.1021/jp412071e · 2014 · External reference
Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes
10.1021/jp510581m · 2014 · External reference
Chemical Control of Channel Interference in Two-Photon Absorption Processes
10.1021/ar500083f · 2014 · External reference
Reversible Photoswitching of the Interfacial Nonlinear Optical Response
10.1021/jz502477m · 2015 · External reference
10.1002/9780470125892.ch5
10.1002/9780470125892.ch5 · 1998 · External reference
Hyperpolarizabilities of the Nitroanilines and Their Relations to the Excited State Dipole Moment
10.1063/1.434213 · 1977 · External reference
Relation Between Bond-Length Alternation and Second Electronic Hyperpolarizability of Conjugated Organic Molecules
10.1126/science.261.5118.186 · 1993 · External reference
Valence-Bond Charge-Transfer Model for Nonlinear Optical Properties of Charge-Transfer Organic Molecules
10.1021/ja00102a037 · 1994 · External reference
Valence-Bond Charge-Transfer Solvation Model for Nonlinear Optical Properties of Organic Molecules in Polar Solvents
10.1063/1.467302 · 1994 · External reference
A Two-State Description of (Hyper)Polarizabilities of Push-Pull Molecules Based on a Two-Form Model
10.1016/0009-2614(96)00586-6 · 1996 · External reference
Generalized Few-State Models for Two-Photon Absorption of Conjugated Molecules
10.1016/s0009-2614(01)01454-3 · 2002 · External reference
Few-States Models for Three-Photon Absorption
10.1063/1.1767516 · 2004 · External reference
A Simplified Three-Level Model Describing the Molecular Third-Order Nonlinear Optical Susceptibility
10.1002/qua.560430106 · 1992 · External reference
Two-Form Two-State Analysis of Polarizabilities of Push-Pull Molecules
10.1364/josab.15.000302 · 1998 · External reference
Relationship Between Static Vibrational and Electronic Hyperpolarizabilities of π-Conjugated Push-Pull Molecules Within the Two-State Valence-Bond Charge-Transfer Model
10.1063/1.477665 · 1998 · External reference
Relation Between Bond-Length Alternation and Two-Photon Absorption of Push-Pull Conjugated Molecules: A Quantum-Chemical Study
10.1016/s0301-0104(02)00982-5 · 2003 · External reference
Solvent Effects on Conformationally Induced Enhancement of the Two-Photon Absorption Cross Section of a Pyridinium-N-Phenolate Betaine Dye. A Quantum-Chemical Study
10.1021/jp0142684 · 2002 · External reference
Conformationally Tuned Large Two-Photon Absorption Cross Sections in Simple Molecular Chromophores
10.1021/ja0033281 · 2001 · External reference
Design of Organic Molecules with Large Two-Photon Absorption Cross Sections
10.1126/science.281.5383.1653 · 1998 · External reference
Mechanism for Ehancement of Two-Photon Absorption in Donor-Acceptor Conjugated Chromophores
10.1016/s0009-2614(98)01196-8 · 1998 · External reference
Enhancement of Twist Angle Dependent Two-Photon Activity through the Proper Alignment of Ground to Excited State and Excited State Dipole Moment Vectors
10.1021/jp304456w · 2012 · External reference
Solvent Induced Channel Interference in the Two-Photon Absorption Process - a Theoretical Study with a Generalized Few-State-Model in Three Dimensions
10.1039/c1cp22849h · 2012 · External reference
High-Polarity Solvents Decreasing the Two-Photon Transition Probability of Through-Space Charge-Transfer Systems - A Surprising In Silico Observation
10.1021/jz300198y · 2012 · External reference
A Discrete Interaction Model/Quantum Mechanical Method for Simulating Plasmon-Enhanced Two-Photon Absorption
10.1021/acs.jctc.8b00893 · 2018 · External reference
Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method
10.1063/1.4867271 · 2014 · External reference
Electrostatic Interaction Model for the Calculation of the Polarizability of Large Noble Metal Nanoclusters
10.1021/jp804116z · 2008 · External reference
Association Dynamics and Linear and Nonlinear Optical Properties of an N-Acetylaladanamide Probe in a POPC Membrane
10.1021/ja407326n · 2013 · External reference
Density Functional Self-Consistent Quantum Mechanics/Molecular Mechanics Theory for Linear and Nonlinear Molecular Properties: Applications to Solvated Water and Formaldehyde
10.1063/1.2711182 · 2007 · External reference
The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution
10.1021/jp3032034 · 2012 · External reference
Quantum Machine Learning in Chemical Compound Space
10.1002/anie.201709686 · 2018 · External reference
Machine Learning for Quantum Mechanics in a Nutshell
10.1002/qua.24954 · 2015 · External reference
Designing High-Refractive Index Polymers Using Materials Informatics
10.3390/polym10010103 · 2018 · External reference
Modeling Epoxidation of Drug-Like Molecules with a Deep Machine Learning Network
10.1021/acscentsci.5b00131 · 2015 · External reference
Survey of Machine Learning Techniques in Drug Discovery
10.2174/1389200219666180820112457 · 2019 · External reference
Prediction of Nonlinear Optical Responses of Organic Compounds
10.1021/ci000402q · 2001 · External reference
3D-QSPR Modeling and Prediction of Nonlinear Optical Responses of Organic Chromophores
10.1016/j.chemolab.2007.03.006 · 2007 · External reference
An Effective Method for Accurate Prediction of the First Hyperpolarizability of Alkalides
10.1002/jcc.21969 · 2012 · External reference
Solvent Fluctuations and Nuclear Quantum Effects Modulate the Molecular Hyperpolarizability of Water
10.1103/physrevb.96.041407 · 2017 · External reference
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
10.1103/physrevlett.120.036002 · 2018 · External reference
QSPR Modeling of Hyperpolarizabilities
10.1007/s00894-007-0209-4 · 2007 · External reference
Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties
10.1021/acs.jpclett.7b00038 · 2017 · External reference
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules
10.1021/acs.jctc.5b00301 · 2015 · External reference
Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations
10.1021/acs.jcim.7b00663 · 2018 · External reference
Approximation by Superpositions of a Sigmoidal Function
10.1007/bf02551274 · 1989 · External reference
Approximation Capabilities of Multilayer Feedforward Networks
10.1016/0893-6080(91)90009-t · 1991 · External reference
Significantly Improving the Prediction of Molecular Atomization Energies by an Ensemble of Machine Learning Algorithms and Rescanning Input Space: A Stacked Generalization Approach
10.1021/acs.jpcc.8b03405 · 2018 · External reference
Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations
10.1021/acs.jcim.7b00663 · 2018 · External reference
Measurements and Calculations of the Hyperpolarizabilities of Atoms and Small Molecules in the Gas Phase
10.1021/cr00025a001 · 1994 · External reference
Unresolved reference
External reference
Open Babel: An Open Chemical Toolbox
10.1186/1758-2946-3-33 · 2011 · External reference
Unresolved reference
1997 · External reference
10.1201/9781315139470
10.1201/9781315139470 · 2017 · External reference
PaDEL-descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints
10.1002/jcc.21707 · 2011 · External reference
VEGAN, a Package of R Functions for Community Ecology
10.1111/j.1654-1103.2003.tb02228.x · 2003 · External reference
10.1007/978-3-319-24277-4
10.1007/978-3-319-24277-4 · 2016 · External reference
Experimental Investigations of Organic Molecular Nonlinear Optical Polarizabilities. 1. Methods and Results on Benzene and Stilbene Derivatives
10.1021/j100179a026 · 1991 · External reference
Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)Polarizabilities of Push–Pull π–Conjugated Systems
10.1021/jp993839d · 2000 · External reference
Density Functional Theory Calculations of Dynamic First Hyperpolarizabilities for Organic Molecules in Organic Solvent: Comparison to Experiment
10.1063/1.3644336 · 2011 · External reference
Stronger Acceptors Can Diminish Nonlinear Optical Response in Simple Donor-Acceptor Polyenes
10.1021/ja00060a071 · 1993 · External reference
Direct Observation of Reduced Bond Length Alternation in Donor/Acceptor Polyenes
10.1021/ja00059a067 · 1993 · External reference
Experimental Demonstration of the Dependence of the First Hyperpolarizability of Donor-Acceptor-Substituted Polyenes on the Ground-State Polarization and Bond Length Alternation
10.1021/ja00085a052 · 1994 · External reference
Electric Field Modulated Nonlinear Optical Properties of Donor-Acceptor Polyenes: Sum-Over-States Investigation of the Relationship Between Molecular Polarizabilities (α, β and γ) and Bond Length Alternation
10.1021/ja00102a040 · 1994 · External reference
Nonlinear Optical Properties of Donor-Acceptor Polyenes: Frequency-Dependent Calculations of the Relationship Among Molecular Polarizabilities, α, β, and γ, and Bond-Length Alternation
1995 · External reference
Large First Hyperpolarizability in Push-Pull Polyenes by Tuning of the Bond Length Alternation and Aromaticity
10.1126/science.263.5146.511 · 1994 · External reference
Vibrational Contributions to the Molecular First and Second Hyperpolarizabilities of a Push-Pull Polyene
10.1063/1.474545 · 1997 · External reference
Anharmonicity Contributions to the Vibrational First and Second Hyperpolarizability of Para-Disubstituted Benzenes
10.1016/j.cplett.2014.01.041 · 2014 · External reference
Experimental Investigations of Organic Molecular Nonlinear Optical Polarizabilities. 2. A Study of Conjugation Dependences
10.1021/j100179a027 · 1991 · External reference
Chemical Substructures That Enrich for Biological Activity
10.1093/bioinformatics/btn479 · 2008 · External reference
On the Accurate Calculation of Polarizabilities and Second Hyperpolarizabilities of Polyacetylene Oligomer Chains Using the CAM–B3LYP Density Functional
10.1063/1.3139023 · 2009 · External reference
On the Performance of Long-Range-Corrected Density Functional Theory and Reduced-Size Polarized LPol-n Basis Sets in Computations of Electric Dipole (Hyper)Polarizabilities of π-Conjugated Molecules
10.1002/jcc.23197 · 2013 · External reference
Density Functional Theory Calculations of Dynamic First Hyperpolarizabilities for Organic Molecules in Organic Solvent: Comparison to Experiment
10.1063/1.3644336 · 2011 · External reference
