All Stories

  1. On the origin and consequences of high DMAEMA reactivity ratio in ATRP copolymerization with MMA: An experimental and theoretical study#

    Article • Journal of Polymer Science Part A Polymer Chemistry, May 2018, Wiley

    Professor massimo mella

  2. Modulation of ionization and structural properties of weak polyelectrolytes due to 1D, 2D, and 3D confinement

    Article • Journal of Polymer Science Part B Polymer Physics, May 2017, Wiley

    Professor massimo mella

  3. Replica exchange Hybrid Monte Carlo simulations of the ammonia dodecamer and hexadecamer

    Article • Chemical Physics Letters, August 2015, Elsevier

    Professor massimo mella

  4. On the convergence of diffusion Monte Carlo in non-Euclidean spaces. II. Diffusion with sources and sinks

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Professor massimo mella

  5. On the convergence of diffusion Monte Carlo in non-Euclidean spaces. I. Free diffusion

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Professor massimo mella

  6. The Role of Charge Density and Hydrophobicity on the Biocidal Properties of Self-Protonable Polymeric Materials

    Article • Macromolecular Bioscience, March 2015, Wiley

    Professor massimo mella

  7. On the Chemistry of Ethanol on Basic Oxides: Revising Mechanisms and Intermediates in the Lebedev and Guerbet reactions

    Article • ChemSusChem, December 2014, Wiley

    Professor massimo mella

  8. Exciplexes with Ionic Dopants: Stability, Structure, and Experimental Relevance of M + ( 2 P) 4 He n (M = Sr, Ba)

    Article • The Journal of Physical Chemistry A, August 2014, American Chemical Society (ACS)

    Professor massimo mella

  9. Methanol as a clean and efficient H-transfer reactant for carbonyl reduction: Scope, limitations, and reaction mechanism

    Article • Journal of Catalysis, August 2014, Elsevier

    Professor massimo mella

  10. Communication: Nucleation of quantized vortex rings in 4He nanodroplets

    Article • The Journal of Chemical Physics, April 2014, American Institute of Physics

    Professor massimo mella

  11. Quantum monte carlo methods for constrained systems

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Professor massimo mella, Emanuele Curotto

  12. Infinite swapping in curved spaces

    Article • The Journal of Chemical Physics, January 2014, American Institute of Physics

    Professor massimo mella

  13. Replica exchange with Smart Monte Carlo and Hybrid Monte Carlo in manifolds

    Article • Chemical Physics Letters, December 2013, Elsevier

    Professor massimo mella

  14. Quantum simulations of the hydrogen molecule on ammonia clusters

    Article • The Journal of Chemical Physics, September 2013, American Institute of Physics

    Professor massimo mella

  15. Interpreting “Acidity” as a Global Property Controlling Comonomer Reactivity in Olefin Polymerization

    Article • Organometallics, June 2013, American Chemical Society (ACS)

    Professor massimo mella

  16. Exploring unvisited regions to investigate solution properties: The backyard of H3O+ and its aggregates

    Article • Chemical Physics Letters, January 2013, Elsevier

    Professor massimo mella

  17. Exploring the importance of quantum effects in nucleation: The archetypical Nen case

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Professor massimo mella

  18. An analytical potential energy model for ammonia–H2 from first principle

    Article • Chemical Physics Letters, May 2012, Elsevier

    Professor massimo mella

  19. Modulating Antimicrobial Activity by Synthesis: Dendritic Copolymers Based on Nonquaternized 2-(Dimethylamino)ethyl Methacrylate by Cu-Mediated ATRP

    Article • Biomacromolecules, March 2012, American Chemical Society (ACS)

    Professor massimo mella

  20. Role of the Metal Center in the Ethylene Polymerization Promoted by Group 4 Complexes Supported by a Tetradentate [OSSO]-Type Bis(phenolato) Ligand

    Article • ACS Catalysis, November 2011, American Chemical Society (ACS)

    Professor massimo mella

  21. Detection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculations

    Article • Vibrational Spectroscopy, November 2011, Elsevier

    Professor Sedat Karabulut, Professor massimo mella

  22. Higher order diffusion Monte Carlo propagators for linear rotors as diffusion on a sphere: Development and application to O2@Hen

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    Professor massimo mella

  23. Sequential growth simulation of (NH3)n clusters (n=2–8) in ultracold superfluid environment

    Article • Chemical Physics Letters, September 2011, Elsevier

    Professor massimo mella

  24. Quantum Monte Carlo Approaches for Tackling Electronic Correlation

    Article • August 2011, World Scientific Pub Co Pte Lt

    Professor massimo mella

  25. Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor massimo mella

  26. Quantum Monte Carlo simulations of selected ammonia clusters (n = 2–5): Isotope effects on the ground state of typical hydrogen bonded systems

    Article • The Journal of Chemical Physics, December 2010, American Institute of Physics

    Professor massimo mella

  27. Structural properties of hydrophilic polymeric chains bearing covalently–linked hydrophobic substituents: Exploring the effects of chain length, fractional loading and hydrophobic interaction strength with coarse grained potentials and Monte Carlo simu...

    Article • Polymer, July 2010, Elsevier

    Professor massimo mella

  28. Effect of the cluster angular momentum J and the projectile orbital momentum L on capture probability and postcollision dynamics

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Professor massimo mella

  29. Thermodynamic properties of ammonia clusters (NH3)n n=2–11: Comparing classical and quantum simulation results for hydrogen bonded species

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Professor massimo mella

  30. Reactivity of a Cationic Alkyl Amino-Functionalized Cyclopentadienyl Aluminum Compound with Olefins: NMR Observation and Computational Investigation of the Single Propene Insertion Product into an Al−C Bond

    Article • Organometallics, April 2009, American Chemical Society (ACS)

    Professor massimo mella

  31. On possible simplifications in the theoretical description of gas phase atomic cluster dissociation

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Professor massimo mella

  32. Pathways for hydrogen bond switching in a tetrameric methanol cluster

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor massimo mella

  33. News from the 80-Year-Old Passerini Variant of the Friedel-Crafts Alkylation of Indole

    Article • European Journal of Organic Chemistry, December 2008, Wiley

    Professor massimo mella

  34. Ground state potential energy surfaces and bound states of M–He dimers (M=Cu,Ag,Au): A theoretical investigation

    Article • The Journal of Chemical Physics, November 2008, American Institute of Physics

    Professor massimo mella

  35. Discretization error-free estimate of low temperature statistical dissociation rates in gas phase: Applications to Lennard-Jones clusters X13−nYn (n=0–3)

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Professor massimo mella

  36. ChemInform Abstract: Structure and Energetics of Ammonia Clusters (NH3)n(n = 3-20) Investigated Using a Rigid-Polarizable Model Derived from ab initio Calculations.

    Article • ChemInform, June 2008, Wiley

    Professor massimo mella

  37. Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor massimo mella

  38. Structure and Energetics of Ammonia Clusters (NH 3 ) n ( n = 3−20) Investigated Using a Rigid−Polarizable Model Derived from ab Initio Calculations

    Article • The Journal of Physical Chemistry A, April 2008, American Chemical Society (ACS)

    Professor massimo mella

  39. Macroscopic evidences for non-Rice-Ramsperger-Kassel effects in the reaction between H3O+ and D2O: The occurrence of nonstatistical isotopic branching ratio

    Article • The Journal of Chemical Physics, May 2007, American Institute of Physics

    Professor massimo mella

  40. Electronic Quantum Monte Carlo Calculations of Energies and Atomic Forces for Diatomic and Polyatomic Molecules

    Article • December 2006, American Chemical Society (ACS)

    Professor massimo mella

  41. Study of the Structure, Energetics, and Vibrational Properties of Small Ammonia Clusters (NH 3 ) n ( n = 2−5) Using Correlated ab Initio Methods

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Professor massimo mella

  42. Alternative Low-Energy Mechanisms for Isotopic Exchange in Gas-Phase D2O-H+(H2O)nReactions

    Article • ChemPhysChem, April 2006, Wiley

    Professor massimo mella

  43. Efficient calculation of low energy statistical rates for gas phase dissociation using umbrella sampling

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Professor massimo mella

  44. Predicting atomic dopant solvation in helium clusters: The MgHen case

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Professor massimo mella

  45. Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities

    Article • The Journal of Chemical Physics, June 2005, American Institute of Physics

    Professor massimo mella

  46. Improved importance sampling distribution for rate constant calculation

    Article • The Journal of Chemical Physics, May 2005, American Institute of Physics

    Professor massimo mella

  47. Borromean binding in H 2 with Yukawa potential: A nonadiabatic quantum Monte Carlo study

    Article • Physical Review A, April 2004, American Physical Society (APS)

    Professor massimo mella

  48. Quantum Monte Carlo estimators for the positron-electron annihilation rate in bound and low-energy scattering states

    Article • Physical Review A, February 2004, American Physical Society (APS)

    Professor massimo mella

  49. Zero temperature quantum properties of small protonated water clusters (H2O)nH+ (n=1–5)

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Professor massimo mella

  50. Intermolecular forces and fixed-node diffusion Monte Carlo: A brute force test of accuracies for He2 and He–LiH

    Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

    Professor massimo mella

  51. Comparison of different propagators in diffusion Monte Carlo simulations of noble gas clusters

    Article • The Journal of Chemical Physics, September 2003, American Institute of Physics

    Professor massimo mella

  52. Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions

    Article • The Journal of Physical Chemistry A, September 2003, American Chemical Society (ACS)

    Professor massimo mella

  53. Computing accurate forces in quantum Monte Carlo using Pulay’s corrections and energy minimization

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Professor massimo mella

  54. Ground state and excitation dynamics in Ag doped helium clusters

    Article • The Journal of Chemical Physics, December 2002, American Institute of Physics

    Professor massimo mella

  55. Orthopositronium scattering off H and He

    Article • Physical Review A, October 2002, American Physical Society (APS)

    Professor massimo mella

  56. Positron and positronium chemistry by quantum Monte Carlo. VI. The ground state of LiPs, NaPs, e+Be, and e+Mg

    Article • The Journal of Chemical Physics, July 2002, American Institute of Physics

    Professor massimo mella

  57. Robust wave function optimization procedures in quantum Monte Carlo methods

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Professor massimo mella

  58. Annihilation rate in positronic systems by quantum Monte Carlo: e+LiH as test case

    Article • The Journal of Chemical Physics, February 2002, American Institute of Physics

    Professor massimo mella

  59. Stability and production of positron–diatomic molecule complexes

    Article • The Journal of Chemical Physics, June 2001, American Institute of Physics

    Professor massimo mella

  60. Explicitly correlated trial wavefunctions in quantum Monte Carlo calculations of excited states of Be and Be -

    Article • Journal of Physics B Atomic Molecular and Optical Physics, January 2001, Institute of Physics Publishing

    Professor massimo mella

  61. Variational Monte Carlo calculation of dynamic multipole polarizabilities and van der Waals coefficients of the PsH system

    Article • Physical Review A, January 2001, American Physical Society (APS)

    Professor massimo mella

  62. Positron and positronium chemistry by quantum Monte Carlo. V. The ground state potential energy curve of e+LiH

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Professor massimo mella

  63. Time step bias improvement in diffusion Monte Carlo simulations

    Article • February 2000, American Physical Society (APS)

    Professor massimo mella

  64. A diffusion Monte Carlo accurate interaction potential between H and PsH

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor massimo mella

  65. Quantum Monte Carlo investigation of small 4He clusters with a 3He impurity

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor massimo mella

  66. Quantum Monte Carlo study of the H− impurity in small helium clusters

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor massimo mella

  67. Quantum Monte Carlo calculations of molecular electron affinities: First-row hydrides

    Article • The Journal of Chemical Physics, October 1999, American Institute of Physics

    Professor massimo mella

  68. A spline approach to trial wave functions for variational and diffusion Monte Carlo

    Article • The Journal of Chemical Physics, October 1999, American Institute of Physics

    Professor massimo mella

  69. Positron and positronium chemistry by quantum Monte Carlo. IV. Can this method accurately compute observables beyond energy?

    Article • The Journal of Chemical Physics, July 1999, American Institute of Physics

    Professor massimo mella

  70. Linear expansions of correlated functions: Variational Monte Carlo case study

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor massimo mella

  71. Linear expansions of correlated functions: Variational Monte Carlo case study

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor massimo mella

  72. Positron and positronium chemistry by quantum Monte Carlo. III. Ground state of [OH,Ps], [CH,Ps], and [NH2,Ps] complexes

    Article • The Journal of Chemical Physics, October 1998, American Institute of Physics

    Professor massimo mella

  73. Positron chemistry by quantum Monte Carlo. II. Ground-state of positron-polar molecule complexes

    Article • The Journal of Chemical Physics, August 1998, American Institute of Physics

    Professor massimo mella

  74. Stability of four-body systems in three and two dimensions: A theoretical and quantum Monte Carlo study of biexciton molecules

    Article • Physical Review A, June 1998, American Physical Society (APS)

    Professor massimo mella

  75. Positronium chemistry by quantum Monte Carlo. I. Positronium-first row atom complexes

    Article • The Journal of Chemical Physics, March 1998, American Institute of Physics

    Professor massimo mella

  76. Stability and positron annihilation of positronium hydride L = 0 , 1 , 2 states: A quantum Monte Carlo study

    Article • Physical Review A, March 1998, American Physical Society (APS)

    Professor massimo mella

  77. Nonadiabatic wavefunctions as linear expansions of correlated exponentials. A quantum Monte Carlo application to H2+ and Ps2

    Article • Chemical Physics Letters, July 1997, Elsevier

    Professor massimo mella

  78. Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions

    Article • May 1997, World Scientific Pub Co Pte Lt

    Professor massimo mella

  79. An improved transition matrix for variational quantum Monte Carlo

    Article • Chemical Physics Letters, February 1997, Elsevier

    Professor massimo mella

  80. Stability of four-unit-charge systems: A quantum Monte Carlo study

    Article • Physical Review A, January 1997, American Physical Society (APS)

    Professor massimo mella

  81. Many-electron correlated exponential wavefunctions. A quantum Monte Carlo application to H2 and He2+

    Article • Chemical Physics Letters, July 1995, Elsevier

    Professor massimo mella

  82. Positron Chemistry by Quantum Monte Carlo

    Article • Springer Science + Business Media

    Professor massimo mella