研究领域

Computational Chemistry, Solid State Physics, Physical Chemistry, Materials Science, Geochemistry

Topics: Crystal growth and dissolution in aqueous solutions Vibrational spectroscopy Rock-forming and bio- minerals Surface chemistry Carbon materials and nano-materials Adopted tools: First principles quantum mechanical simulations Classical molecular dynamics Big data analysis

近期论文

查看导师新发文章 （温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

“10. Vibrational Spectroscopy of Minerals Through Ab Initio Methods”, M. De La Pierre, R. Demichelis, R. Dovesi (2016) in Molecular Modeling of Geochemical Reactions: An Introduction, First Edition, J. D. Kubicki (Ed.), John Wiley & Sons, 341-374. “Structure and dynamics of water at step edges on the calcite {104} surface”, M. De La Pierre, P. Raiteri, J. D. Gale (2016) Cryst. Growth Des., DOI 10.1021/acs.cgd.6b00957. “Serpentine polymorphism: a quantitative insight from first-principles calculations”, R. Demichelis, M. De La Pierre, M. Mookherjee, C. M. Zicovich-Wilson, R. Orlando (2016) Cryst. Eng. Comm. 18, 4412-4419. “Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra”, M. De La Pierre, D. Belmonte (2016) Am. Mineral. 101, 162-174. “Structure and Vibrational Spectra”, R. Dovesi, A. M. Ferrari, R. Orlando, M. De La Pierre, Y. Noël (2015) in: Reedijk, J. (Ed.) Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Waltham, MA: Elsevier. 27-Mar-15 doi: 10.1016/B978-0-12-409547- 2.11491-X (23 pp.). Previous edition: “9.36 - Structure and Vibrational Spectra”, R. Dovesi, A. M. Ferrari, M. De La Pierre, R. Orlando, Y. Noel (2013) in Comprehensive Inorganic Chemistry II, 2nd edition, J. Reedijk, K. Poeppelmeier (Eds.), Elsevier, Vol. 9, 971-987. “First-principle modelling of forsterite surface properties: accuracy of methods and basis sets”, R. Demichelis, M. Bruno, F.R. Massaro, M. Prencipe, M. De La Pierre, F. Nestola (2015) J. Comput. Chem. 36, 1439-1445. “Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite”, A. Erba, J. Maul, M. De La Pierre, R. Dovesi (2015) J. Chem. Phys. 142, 204502 (11 pp.). “Probing the multiple structures of vaterite through combined computational and experimental Raman spectroscopy”, M. De La Pierre, R. Demichelis, U. Wehrmeister, D. E. Jacob, P. Raiteri, J. D. Gale, R. Orlando (2014) J. Phys. Chem. C 118, 27493-27501. “On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations”, R. Orlando, M. De La Pierre, C. M. Zicovich-Wilson, A. Erba, R. Dovesi (2014) J. Chem. Phys. 141, 104108 (9 pp.). “Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds”, M. De La Pierre, R. Orlando, M. Ferrabone, C.M. Zicovich-Wilson, R. Dovesi (2014) Sci. China Chem. 57, 1418-1426. “CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids”, R. Dovesi, R. Orlando, A. Erba, C.M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M. Ferrabone, M. De la Pierre, Ph. D’Arco, Y. Noël, M. Causà, M. Rérat, B. Kirtman (2014) Int. J. Quantum Chem. 114, 1287-1317. “The Raman spectrum of grossular garnet. A quantum mechanical simulation of frequencies and intensities”, L. Maschio, R. Demichelis, R. Orlando, M. De La Pierre, A. Mahmoud, R. Dovesi (2014) J. Raman Spectrosc. 45, 710-715. “Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000. Insights from an ab initio hybrid DFT study”, Y. Noël, M. De La Pierre, C.M. Zicovich-Wilson, R. Orlando, R. Dovesi (2014) Phys. Chem. Chem. Phys. 16, 13390-13401. “The Raman spectrum of CaCO3 polymorphs calcite and aragonite. A combined experimental and computational study”, M. De La Pierre, C. Carteret, L. Maschio, E. André, R. Orlando, R. Dovesi (2014) J. Chem. Phys. 140, 164509 (12 pp.). “Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000K] temperature, and [0, 30GPa] pressures ranges, at the hybrid HF/DFT theoretical level”, M. Prencipe, M. Bruno, F. Nestola, M. De La Pierre, P. Nimis (2014) Am. Mineral. 99, 1147-1154. “The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study", M. De La Pierre, M. Bruno, Ch. Manfredotti, F. Nestola, M. Prencipe, C. Manfredotti (2014) Mol. Phys. 112, 1030-1039. “Ab initio calculations of the main crystal surfaces of forsterite (Mg2SiO4): a preliminary study to understand the nature of geochemical processes at the olivine interface”, M. Bruno, F.R. Massaro, M. Prencipe, R. Demichelis, M. De La Pierre, F. Nestola (2014) J. Phys. Chem. C 118, 2498-2506. “Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids”, Ph. D’Arco, S. Mustapha, M. Ferrabone, Y. Noël, M. De La Pierre, R. Dovesi (2013) J. Phys.: Condens. Matter 25, 355401 (13 pp.). “Photoelectrochemical properties of the CT1 dye: a DFT study”, B. Camino, M. De La Pierre, A. M. Ferrari (2013) J. Mol. Struct. 1046, 116-123. “Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds”, M. De La Pierre, C. Carteret, R. Orlando, R. Dovesi (2013) J. Comput. Chem. 34, 1476–1485.