Computational chemistry – Page 19

Research

Will it crystallise?

2014-11-14T00:00:00Z

Machine learning approach predicts crystallinity

Research

Computer simulations point to formamide as prebiotic intermediate in ‘Miller’ mixtures

2014-09-16T00:00:00Z

Electric field may have provided more than just energy for primordial chemistry

Research

Linguistic statistics enable synthetic prophetics

2014-07-17T00:00:00Z

A metric more commonly used by search engines to analyse language can now power organic chemistry retrosyntheses

Opinion

The wisdom of clouds

2014-05-08T00:00:00Z

Kai Kohlhoff discusses the promise and pitfalls of doing science with distributed computing

Review

Introduction to computational materials science

2014-03-20T00:00:00Z

Virtual matters

Feature

Models of success

2013-10-23T00:00:00Z

The 2013 Nobel prize in chemistry was for combining quantum and classical mechanics, as Emma Stoye discovers

Opinion

Emancipate your data

2013-09-23T00:00:00Z

Henry Rzepa explains why our data deserves a place all its own

Review

Molecular logic-based computation

2013-08-13T00:00:00Z

Atomic algorithms

Review

Mathematical modeling in science and engineering

2013-04-02T00:00:00Z

Model behaviour

Review

OLEX2 v1.2.1

2013-03-19T00:00:00Z

Crystal clear

Careers

Compute with confidence

2012-11-20T00:00:00Z

Charlotte Ashley Roberts gives some advice on finding a job as a computational chemist and the importance of staying positive

Opinion

The automatic chemist

2012-08-22T00:00:00Z

Philip Ball considers the creation of a collective chemical brain, and what it might dream up

Review

Sanros: strategic applications of named reactions in organic synthesis

2012-07-03T00:00:00Z

Chemistry on your iPhone

Feature

The lost Boys of quantum chemistry

2010-07-30T09:13:00Z

Dermot Martin profiles Frank Boys, an unsung hero of theoretical chemistry