(Q56919389)

Predicting crystal structures with data mining of quantum calculations.

21 January 2018

1 reference

Some Relations between Reaction Rates and Equilibrium Constants.

21 January 2018

1 reference

The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives

21 January 2018

1 reference

Towards the computational design of solid catalysts.

21 January 2018

1 reference

The high-throughput highway to computational materials design.

21 January 2018

1 reference

Ab initio molecular dynamics: concepts, recent developments, and future trends

21 January 2018

1 reference

Hopping Transport in Conductive Heterocyclic Oligomers: Reorganization Energies and Substituent Effects

21 January 2018

1 reference

Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

21 January 2018

1 reference

Finding density functionals with machine learning.

21 January 2018

1 reference

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

21 January 2018

1 reference

The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies

21 January 2018

1 reference

Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor

21 January 2018

1 reference

Predicting protein-protein interactions using signature products.

21 January 2018

1 reference

Collective many-body van der Waals interactions in molecular systems

21 January 2018

1 reference

Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR.

21 January 2018

1 reference

Molecular Electronic-Structure Theory

21 January 2018

1 reference

Density Functionals with Broad Applicability in Chemistry

21 January 2018

1 reference

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

21 January 2018

1 reference

Molecular grand-canonical ensemble density functional theory and exploration of chemical space.

21 January 2018

1 reference

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

21 January 2018

1 reference

Quantum chemistry structures and properties of 134 kilo molecules

21 January 2018

1 reference

Comment on "Fast and accurate modeling of molecular atomization energies with machine learning".

21 January 2018

1 reference

21 January 2018

1 reference

Inhomogeneous Electron Gas

21 January 2018

1 reference

Machine learning of molecular electronic properties in chemical compound space

21 January 2018

1 reference

How important is parity violation for molecular and biomolecular chirality?

21 January 2018

1 reference

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

21 January 2018

1 reference

Nearsightedness of electronic matter

21 January 2018

1 reference

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 January 2018

1 reference

Rotational invariance based on Fourier analysis in polar and spherical coordinates.

21 January 2018

1 reference

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

21 January 2018

1 reference

Radial distribution function descriptors: an alternative for predicting A2 A adenosine receptors agonists

21 January 2018

1 reference

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

21 January 2018

1 reference

21 January 2018

1 reference

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

21 January 2018

1 reference

Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory.

21 January 2018

1 reference

Accurate ab initio energy gradients in chemical compound space.

21 January 2018

1 reference

Alchemical derivatives of reaction energetics.

21 January 2018

1 reference

The inverse band-structure problem of finding an atomic configuration with given electronic properties

21 January 2018

1 reference