Area of research
Atomic and Molecular Physics, and Optics · Spectroscopy
Research interest
Research interests include Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Photochemistry and Electron Transfer Studies, and Advanced NMR Techniques and Applications.
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Cholesky Decomposition in Spin-Free Dirac–Coulomb Coupled-Cluster Calculations
Changing aromatic properties through stacking: the face-to-face dimer of Ni(<scp>ii</scp>) bis(pentafluorophenyl)norcorrole
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals
Coupled-cluster techniques for computational chemistry: The <scp>CFOUR</scp> program package
Vibrational Excitation Hindering an Ion-Molecule Reaction: The <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">c</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msup><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:mo>+
High-resolution rovibrational spectroscopy of c- <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"> <mml:mrow> <mml:msub> <mml:mtext>C</mml:mtext> <mml:mn>3</mml:mn> </mml:msub> <mml:msubsup> <mml:mtext>H</mml:mtext> <mml:mn>2</mml:mn> <mml:mo>+</mml:mo> </mml:msubsup> </mml:mrow> </mml:math> : The <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"> <mml:mrow> <mml:msub> <mml:mi>ν</mml:mi> <mml:mn>7</mml:mn> </mml:msub> </mml:mrow> </mml:math> C–H a
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C<sub>3</sub>H<sup>+</sup>, HC<sub>3</sub>H<sup>+</sup>, and c-C<sub>3</sub>H<sub>2</sub><sup>+</sup>: Structures, Isomers, and the Influence of Ne-Tagging
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2<b> <i>mod</i> </b>): Development and application to aromatic heterocycles
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
Perspective: Polarizable continuum models for quantum-mechanical descriptions
<scp>LICHEM</scp>: A <scp>QM</scp>/<scp>MM</scp> program for simulations with multipolar and polarizable force fields
A new discretization for the polarizable continuum model within the domain decomposition paradigm
Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian