Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles |
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Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding. |
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Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition |
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Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac-Coulomb Hamiltonian |
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Coupled-cluster techniques for computational chemistry: The CFOUR program package |
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Coupled Cluster Theory with Induced Dipole Polarizable Embedding for Ground and Excited States |
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Développement de méthodes multiéchelles efficaces et de techniques d’extrapolation pour des modèles multiphysiques en chimie moléculaire. |
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Elucidating the role of structural fluctuations, and intermolecular and vibronic interactions in the spectroscopic response of a bacteriophytochrome |
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Embedding effects on charge-transport parameters in molecular organic materials |
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Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation |
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Excited state Born-Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA |
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Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding |
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Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging |
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A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications |
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General formulation of polarizable embedding models and of their coupling |
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Grassmann Extrapolation of Density Matrices for Born–Oppenheimer Molecular Dynamics |
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The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities |
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The He–H3+ complex. II. Infrared predissociation spectrum and energy term diagram |
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How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model |
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Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. |
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Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium. |
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LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields. |
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Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian |
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A Many-Body, Fully Polarizable Approach to QM/MM Simulations |
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Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters |
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A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4 |
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Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density |
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Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model |
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The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? |
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Perspective: Polarizable continuum models for quantum-mechanical descriptions |
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Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? |
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Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation |
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Polarizable molecular dynamics in a polarizable continuum solvent |
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A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes |
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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. |
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Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach. |
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Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model |
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Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy. |
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Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald. |
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Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals |
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Time-Dependent Complete Active Space Embedded in a Polarizable Force Field |
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Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase |
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Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects |
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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings |
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Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model |
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Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit. |
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