1. Parameterization of the prosthetic redox centers of the bacterial cytochrome bc ₁ complex for atomistic molecular dynamics simulations

   • Karol Kaszuba
   • Pekka A. Postila
   • Tomasz Róg

   Regular Article 27 April 2013 Article: 1370

   

2. Preface to the ESPA-2012 special issue

   • Juan J. Novoa
   • Manuel F. Ruiz-Lopez

   Preface 27 April 2013 Article: 1369

   

3. Nina Berova, Prasad L. Polavarapu, Koji Nakanishi and Robert W. Woody (Eds.): Comprehensive chiroptical spectroscopy

   • Antonio Rizzo

   Book Review 17 April 2013 Article: 1368

4. Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation study

   • Yu Zhang
   • Shihai Yan
   • Lishan Yao

   Regular Article 24 April 2013 Article: 1367

   

5. Theoretical study of the complex reaction of O(³P) with trans-2-butene

   • Boulanouar Messaoudi
   • Sidi Mohamed Mekelleche
   • Nelaine Mora-Diez

   Regular Article 01 May 2013 Article: 1366

   

6. Toward the multi-component quantum theory of atoms in molecules: a variational derivation

   • Mohammad Goli
   • Shant Shahbazian

   Regular Article 11 April 2013 Article: 1365

7. Interpretation of exchange and correlation using natural orbital CI expansions

   • Marcos Mandado

   Regular Article 17 April 2013 Article: 1364

   

8. The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications

   • Mohammad Goli
   • Shant Shahbazian

   Regular Article 17 April 2013 Article: 1362

9. Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect

   • Patricia Vindel-Zandbergen
   • Mirjam Falge
   • Ignacio R. Sola

   Regular Article 20 April 2013 Article: 1359