1. International conference: Modeling & Design of Molecular Materials—MDMM 2012 (September 10–14, 2012, Wrocław, Poland)

   • W. Andrzej Sokalski
   • Jarosław V. Burda

   Editorial Open access 17 August 2013 Pages: 4071 - 4071

2. Entropy versus aromaticity in the conformational dynamics of aromatic rings

   • Oleg V. Shishkin
   • Przemyslaw Dopieralski
   • Jerzy Leszczynski

   Original Paper 22 November 2012 Pages: 4073 - 4077

   

3. Open carbon frameworks - a search for optimal geometry for hydrogen storage

   • Bogdan Kuchta
   • Lucyna Firlej
   • Peter Pfeifer

   Original Paper 07 December 2012 Pages: 4079 - 4087

   

4. Accuracy of color prediction of anthraquinone dyes in methanol solution estimated from first principle quantum chemistry computations

   • Piotr Cysewski
   • Tomasz Jeliński

   Original Paper 19 December 2012 Pages: 4089 - 4097

   

5. Electronic structure theory based study of proline interacting with gold nano clusters

   • Sandhya Rai
   • Harjinder Singh

   Original Paper 21 December 2012 Pages: 4099 - 4109

   

6. Perspectives on the reaction force constant

   • Peter Politzer
   • Jane S. Murray
   • Pablo Jaque

   Original Paper 05 January 2013 Pages: 4111 - 4118

   

7. The physico-chemical “anatomy” of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectives

   • Ol’ha O. Brovarets’
   • Roman O. Zhurakivsky
   • Dmytro M. Hovorun

   Original Paper 05 January 2013 Pages: 4119 - 4137

   

8. Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds

   • Otilia Mó
   • Manuel Yáñez
   • José Elguero

   Original Paper 08 January 2013 Pages: 4139 - 4145

   

9. Computational investigation of carbon dioxide absorption in alkanolamine solutions

   • Hidetaka Yamada
   • Yoichi Matsuzaki
   • Takayuki Higashii

   Original Paper 11 January 2013 Pages: 4147 - 4153

   

10. Metallobacteriochlorophylls as potential dual agents for photodynamic therapy and chemotherapy

    • Dorota Rutkowska-Zbik
    • Małgorzata Witko

    Original Paper Open access 12 January 2013 Pages: 4155 - 4161

    

11. Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective

    • Anna Stachowicz
    • Marek Rogalski
    • Jacek Korchowiec

    Original Paper Open access 08 February 2013 Pages: 4163 - 4172

    

12. Conformation-dependent conductance through a molecular break junction

    • Bartłomiej M. Szyja
    • Huu Chuong Nguyen
    • Nikos L. Doltsinis

    Original Paper 27 February 2013 Pages: 4173 - 4180

    

13. Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine

    • Katarzyna Brudnik
    • Maria Twarda
    • Jerzy T. Jodkowski

    Original Paper Open access 02 March 2013 Pages: 4181 - 4193

    

14. Extending the range of FRET—the Monte Carlo study of the antenna effect

    • Katarzyna Walczewska-Szewc
    • Piotr Bojarski
    • Sabato d’Auria

    Original Paper Open access 20 March 2013 Pages: 4195 - 4201

    

15. Variation of the electronic dipole polarizability on the reaction path

    • Mateusz Jędrzejewski
    • Piotr Ordon
    • Ludwik Komorowski

    Original Paper Open access 23 March 2013 Pages: 4203 - 4207

    

16. Theoretical studies of structure, energetics and properties of Ca²⁺ complexes with alizarin glucoside

    • Dariusz Toczek
    • Karolina Kubas
    • Roman Gancarz

    Original Paper Open access 20 April 2013 Pages: 4209 - 4214

    

17. Cooperative modelling and design on the computing grid: data, flux and knowledge interoperability

    • Antonio Laganà
    • Elda Rossi
    • Stefano Evangelisti

    Original Paper 26 April 2013 Pages: 4215 - 4222

    

18. DPT tautomerization of the long A∙A* Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation

    • Ol’ha O. Brovarets’
    • Roman O. Zhurakivsky
    • Dmytro M. Hovorun

    Original Paper 29 May 2013 Pages: 4223 - 4237

    

19. Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical study

    • Tasawan Keawwangchai
    • Banchob Wanno
    • Somchai Keawwangchai

    Original Paper 09 June 2013 Pages: 4239 - 4249

    

20. Monte carlo study of the percolation in two-dimensional polymer systems

    • Monika Pawłowska
    • Andrzej Sikorski

    Original Paper Open access 14 June 2013 Pages: 4251 - 4258

    

21. Hypothetical in silico model of the early-stage intermediate in protein folding

    • Barbara Kalinowska
    • Paweł Alejster
    • Irena Roterman

    Original Paper Open access 28 June 2013 Pages: 4259 - 4269

    

22. Molecular dynamics study of Na⁺ transportation in a cyclic peptide nanotube and its influences on water behaviors in the tube

    • Xuezeng Song
    • Jianfen Fan
    • Rui Li

    Original Paper 31 July 2013 Pages: 4271 - 4282

    

23. Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno[3,4-c] thiophene-4,6-dione and benzodithiophene units for organic solar cells

    • Xiaorui Liu
    • Rongxing He
    • Ming Li

    Original Paper 31 July 2013 Pages: 4283 - 4291

    

24. Stabilizing factors of the molecular structure in silicon-based peptidomimetics in gas-phase and water solution. Assessment of the correlation between different descriptors of hydrogen bond strength

    • María Pilar Gema Rodríguez Ortega
    • Manuel Montejo
    • Juan Jesús López González

    Original Paper 31 July 2013 Pages: 4293 - 4304

    

25. Structure-based approach to the design of BakBH3 mimetic peptides with increased helical propensity

    • Laura Delgado-Soler
    • Maria del Mar Orzaez
    • Jaime Rubio-Martinez

    Original Paper 31 July 2013 Pages: 4305 - 4318

    

26. Self-assembly of cationic surfactants on the carbon nanotube surface: insights from molecular dynamics simulations

    • Niaz Poorgholami-Bejarpasi
    • Beheshteh Sohrabi

    Original Paper 01 August 2013 Pages: 4319 - 4335

    

27. Distributions of amino acids suggest that certain residue types more effectively determine protein secondary structure

    • S. Saraswathi
    • J. L. Fernández-Martínez
    • A. Kloczkowski

    Original Paper 02 August 2013 Pages: 4337 - 4348

    

28. Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studied

    • Selami Ercan
    • Necmettin Pirinccioglu

    Original Paper 02 August 2013 Pages: 4349 - 4368

    

29. Stability of the thin partitioned carbon nanotubes

    • O. E. Glukhova
    • A. S. Kolesnikova
    • M. M. Slepchenkov

    Original Paper 04 August 2013 Pages: 4369 - 4375

    

30. Theoretical studies on the tautomerism of tetrazole selenone

    • Alireza Najafi Chermhini
    • Mostafa Abedi
    • Bahareh Reisi

    Original Paper 04 August 2013 Pages: 4377 - 4386

    

31. A comparison of diamino- and diamidocarbenes toward dimerization

    • Chin-Hung Lai

    Original Paper 06 August 2013 Pages: 4387 - 4394

    

32. Theoretical study on the adsorption of phenol on activated carbon using density functional theory

    • Le Minh Cam
    • Le Van Khu
    • Nguyen Ngoc Ha

    Original Paper 06 August 2013 Pages: 4395 - 4402

    

33. DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine

    • Dominik Walczak
    • Andrzej Nowacki

    Original Paper Open access 06 August 2013 Pages: 4403 - 4417

    

34. Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclusters

    • Paola A. León-Plata
    • Mary R. Coan
    • Jorge M. Seminario

    Original Paper 07 August 2013 Pages: 4419 - 4432

    

35. Molecular dynamics simulation of temperature induced unfolding of animal prion protein

    • Xin Chen
    • Danhui Duan
    • Jinglai Zhang

    Original Paper 08 August 2013 Pages: 4433 - 4441

    

36. Molecular modeling studies give hint for the existence of a symmetric hβ₂R-Gαβγ-homodimer

    • Andrea Straßer
    • Hans-Joachim Wittmann

    Original Paper 08 August 2013 Pages: 4443 - 4457

    

37. A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface

    • Cai-Chao Ye
    • Feng-Qi Zhao
    • Xue-Hai Ju

    Original Paper 09 August 2013 Pages: 4459 - 4465

    

38. Electrode materials for biphenyl-based rectification devices

    • Sweta Parashar
    • Pankaj Srivastava
    • Manisha Pattanaik

    Original Paper 09 August 2013 Pages: 4467 - 4475

    

39. Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study

    • Hui Zhang
    • Yan Shang
    • Zesheng Li

    Original Paper 11 August 2013 Pages: 4477 - 4485

    

40. Ammonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfaces

    • Maciej Szaleniec
    • Agnieszka Drzewiecka-Matuszek
    • Paweł Hejduk

    Original Paper Open access 11 August 2013 Pages: 4487 - 4501

    

41. Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF₃CF₂CH₂OH

    • Ang-yang Yu
    • Hong-xing Zhang

    Original Paper 14 August 2013 Pages: 4503 - 4510

    

42. Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach

    • Gleb V. Baryshnikov
    • Boris F. Minaev
    • Valentine G. Nenajdenko

    Original Paper 14 August 2013 Pages: 4511 - 4519

    

43. The dynamic motion of a M (M = Ca, Yb) atom inside the C₇₄ (D _3h) cage: a relativistic DFT study

    • Wei Zheng
    • Suzhen Ren
    • Ce Hao

    Original Paper 14 August 2013 Pages: 4521 - 4527

    

44. Competition between hydrogen bonds and halogen bonds in complexes of formamidine and hypohalous acids

    • Xiulin An
    • Hongying Zhuo
    • Qingzhong Li

    Original Paper 16 August 2013 Pages: 4529 - 4535

    

45. A new reaction mode of germanium-silicon bond formation: insertion reactions of H₂GeLiF with SiH₃X (X = F, Cl, Br)

    • Bingfei Yan
    • Wenzuo Li
    • Jianbo Cheng

    Original Paper 16 August 2013 Pages: 4537 - 4543

    

46. Nickel/zinc-catalyzed decarbonylative addition of anhydrides to alkynes: A DFT study

    • Qingxi Meng
    • Ming Li

    Original Paper 17 August 2013 Pages: 4545 - 4554

    

47. Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters

    • Wenqiang Ma
    • Fuyi Chen

    Original Paper 17 August 2013 Pages: 4555 - 4560

    

48. 2,3′-Diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigations

    • Palanivel Senthilkumar
    • Chandrasekaran Nithya
    • Ponnusamy Munusamy Anbarasan

    Original Paper 20 August 2013 Pages: 4561 - 4573

    

49. Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes

    • Evandro Paulo Soares Martins
    • Gerd B. Rocha

    Original Paper 20 August 2013 Pages: 4575 - 4584

    

50. Density functional study of bare gold clusters: the ten-vertex neutral system

    • Menyhárt B. Sárosi
    • Petronela M. Petrar
    • R. Bruce King

    Original Paper 22 August 2013 Pages: 4585 - 4590