T. Mineva

发表

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

D. Salahub, Isabelle Navizet, J. Cuny, 2019, Molecules.

Effect of dopant nature on structures and lattice dynamics of proton-conducting BaZrO3

T. Mineva, D. Z. Sahraoui, 2013 .

Complexation of Trivalent Metal Cations to Mannuronate Type Alginate Models from a Density Functional Study.

F. Quignard, T. Mineva, Chemseddine Menakbi, 2016, The journal of physical chemistry. B.

Impact of nuclear quantum effects on the $$^{13}$$C nuclear shielding of linear carboxylates in water

J. Cuny, T. Mineva, Fernand Louisnard, 2022, Theoretical Chemistry Accounts.

First Principles Computational Biochemistry with deMon2k

D. Salahub, P. Calaminici, A. Vela, 2015 .

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study.

D. Salahub, P. Calaminici, J. Vásquez-Pérez, 2013, Physical chemistry chemical physics : PCCP.

Regression Machine Learning Models Used to Predict DFT-Computed NMR Parameters of Zeolites

Irina Malkin Ondík, H. Guesmi, T. Mineva, 2022, Comput..

Formulation of Strutinsky's method for atomic systems in the extended Kohn-Sham scheme

J. Maruani, A. Kuleff, T. Mineva, 2002 .

Strutinsky's shell‐correction method in the extended Kohn–Sham scheme for the investigation of binding energies of atoms and cations in the ground state

F. Zahariev, J. Maruani, A. Kuleff, 2004 .

Sodalite cages of EMT zeolite confined neutral molecular-like silver clusters

S. Mintova, R. Retoux, Biao Dong, 2017 .

Structural analysis of phosphatidyl choline lipids and glycerol precursors

D. Salahub, A. Goursot, S. Krishnamurty, 2009 .

Structure, dynamics, and energetics of lysobisphosphatidic acid (LBPA) isomers.

D. Salahub, J. Gruenberg, A. Goursot, 2010, The journal of physical chemistry. B.

deMon2k

Jorge M Del Campo, D. Salahub, P. Calaminici, 2012 .

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

F. Mauri, T. Azaïs, F. Babonneau, 2011, Journal of the American Chemical Society.

STRUTINSKY’S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS

F. Zahariev, J. Maruani, A. Kuleff, 2006 .

Insights into the oxygen-based ligand of the low pH component of the Cu(2+)-amyloid-β complex.

A. Vela, A. Goursot, C. Gómez-Castro, 2014, The journal of physical chemistry. B.

Conversion of Methyl Mercaptan to Hydrocarbons over H-ZSM-5 Zeolite: DFT/BOMD Study

C. Cammarano, V. Hulea, Miguel Reina, 2017, ACS omega.

Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations.

F. Quignard, Pierre Agulhon, M. Robitzer, 2012, Biomacromolecules.

Cluster Structures: Bridging Experiment and Theory

D. Salahub, P. Calaminici, A. Goursot, 2010 .

Interaction between n-Alkane Chains: Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes.

A. Goursot, D. Talbi, T. Mineva, 2007, Journal of chemical theory and computation.

Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study

D. Salahub, A. Goursot, S. Krishnamurty, 2013 .

Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

M. Rapacioli, T. Mineva, Maysa Yusef Buey, 2022, Theoretical Chemistry Accounts.

DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)

J. Devoisselle, D. Salahub, A. Goursot, 2008, 0806.0774.

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

J. Cuny, T. Mineva, Chemseddine Menakbi, 2017, Journal of Molecular Modeling.

Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine).

J. Devoisselle, D. Salahub, A. Goursot, 2008, The journal of physical chemistry. B.

Structural properties of Y-doped BaZrO3 as a function of dopant concentration and position: A density functional study

T. Mineva, D. Z. Sahraoui, 2013 .

Lipid thermodynamics: melting is molecular.

J. Devoisselle, D. Salahub, A. Goursot, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

F. Mauri, T. Azaïs, F. Babonneau, 2011, Journal of the American Chemical Society.

Kinetics of the NH3 and CO2 solid-state reaction at low temperature.

F. Duvernay, P. Theulé, T. Chiavassa, 2014, Physical chemistry chemical physics : PCCP.