J. Desmarais

发表

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach.

R. Dovesi, M. Rérat, A. Ferrari, 2018, The journal of physical chemistry. A.

Survey design to maximize the volume of exploration of the InfiniTEM system when looking for discrete targets

Richard S. Smith, J. Desmarais, 2015 .

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory.

J. Flament, A. Erba, J. Desmarais, 2019, The Journal of chemical physics.

Role of spin currents on electron-electron interaction in the quantum spin Hall phase

Jose L. Mendoza-Cortes, Jacques K. Desmarais, A. Erba, 2022, Physical Review B.

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Jacques K. Desmarais, J. Flament, B. Civalleri, 2022, Journal of chemical theory and computation.

Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals

R. Dovesi, A. Erba, J. Desmarais, 2018, Theoretical Chemistry Accounts.

The CeFe11Ti permanent magnet: a closer look at the microstructure of the compound

M. Sgroi, D. Pullini, L. Maschio, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects

Jacques K. Desmarais, J. Flament, A. Erba, 2020, Physical Review B.

Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment.

Jacques K. Desmarais, R. Dovesi, P. D'arco, 2018, Physical chemistry chemical physics : PCCP.

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory.

J. Flament, A. Erba, J. Desmarais, 2019, The journal of physical chemistry letters.

Mineral Compositions as Governed by Spin-spin Interactions: Evidence for a Compositionally Layered, Inhomogeneous Mantle

J. Desmarais, 2016 .

On the Optical Properties of Diamino-Pillared Graphene Architectures

Jacques K. Desmarais, D. Xenides, P. Karamanis, 2023, The Journal of Physical Chemistry C.

The Total Component (or vector magnitude) and the Energy Envelope as tools to interpret airborne electromagnetic data: A comparative study

Richard S. Smith, J. Desmarais, 2015 .

Combining spatial components and Hilbert transforms to interpret ground-time-domain electromagnetic data

Richard S. Smith, J. Desmarais, 2015 .

Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids.

J. Flament, A. Erba, B. Kirtman, 2023, Journal of chemical theory and computation.

Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation.

J. Flament, A. Erba, B. Kirtman, 2021, Journal of chemical theory and computation.

Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method.

J. Flament, A. Erba, B. Kirtman, 2021, Journal of chemical theory and computation.

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

A. Erba, S. Casassa, C. Gatti, 2021, Molecules.

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals

A. Erba, S. Casassa, C. Gatti, 2021, The journal of physical chemistry letters.

Spin current density functional theory of Weyl semimetals

A. Erba, J. Desmarais, Filippo Bodo, 2022, Physical Review B.

Adiabatic connection in spin-current density functional theory

J. Flament, A. Erba, J. Desmarais, 2020 .

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories.

Jacques K. Desmarais, J. Flament, A. Erba, 2019, The Journal of chemical physics.

Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation

Khaled E. El-Kelany, Mahmoud A. A. Ibrahim, S. El-Taher, 2020 .

Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians.

A. Erba, J. Desmarais, Alessandro De Frenza, 2023, The Journal of chemical physics.

On closed-form expressions for the approximate electromagnetic response of a sphere interacting with a thin sheet — Part 1: Theory in the frequency and time domain

J. Desmarais, 2019, GEOPHYSICS.

Approximate semianalytical solutions for the electromagnetic response of a dipping-sphere interacting with conductive overburden

Richard S. Smith, J. Desmarais, 2016 .

Spin Current Density Functional Theory of the Quantum Spin-Hall Phase

Jose L. Mendoza-Cortes, Jacques K. Desmarais, A. Erba, 2022, 2208.13878.

First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals

B. Kirtman, J. Desmarais, Michel R'erat, 2023, Physical Review B.