Publications

Molecular cloning : a laboratory manual

Molecular Cloning has served as the foundation of technical expertise in labs worldwide for 30 years. No other manual has been so popular, or so influential. Molecular Cloning, ...

Density-functional thermochemistry. III. The role of exact exchange

Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Che...

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

<i>Ab initio</i>molecular dynamics for liquid metals

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...

Comparison of simple potential functions for simulating liquid water

Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for t...

The CLUSTAL_X windows interface: flexible strategies for multiple sequence alignment aided by quality analysis tools

CLUSTAL X is a new windows interface for the widely-used progressive multiple sequence alignment program CLUSTAL W. The new system is easy to use, providing an integrated system...

Basics of qualitative research : techniques and procedures for developing grounded theory

Part I: Introduction to Grounded Theory of Anselm Strauss Chapter 1: Inspiration and Background Chapter 2: Theoretical Foundations Chapter 3: Practical Considerations for Gettin...

The rise of graphene

Preferred Reporting Items for Systematic Reviews and Meta-Analyses: The PRISMA Statement

Systematic reviews and meta-analyses have become increasinglyimportant in health care. Clinicians readthem to keep up to date with their field (1, 2), and they areoften used as ...

Absorptive Capacity: A New Perspective on Learning and Innovation

In this paper, we argue that the ability of a firm to recognize the value of new, external information, assimilate it, and apply it to commercial ends is critical to its innovat...

SciPy 1.0: fundamental algorithms for scientific computing in Python

Molecular dynamics with coupling to an external bath

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...