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Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3669 - 3680
We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions... 
PERTURBATION-THEORY | WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | CAS-DFT | BASIS-SETS | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 01/2020, Volume 16, Issue 1, pp. 326 - 339
Journal Article
ACS Nano, ISSN 1936-0851, 11/2015, Volume 9, Issue 12, pp. 12233 - 12245
The self-assembly of bottlebrush block polymers into a lamellar phase was investigated using a combination of experiment and self-consistent field theory... 
block copolymer | bottlebrush | self-assembly | self-consistent field theory | lamellae | interfaces | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | x-ray scattering | molecules | polymers | chemical calculations
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2004, Volume 120, Issue 5, pp. 2149 - 2159
The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented.... 
QUARTIC FORCE-FIELD | EIGENVALUES | STATES | SELF-CONSISTENT-FIELD | PLESSET PERTURBATION-THEORY | CI | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | MODEL | ENERGIES | SPECTRA
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2019, Volume 150, Issue 12, p. 124108
Based on the complete active space multireference wavefunction, multireference Rayleigh–Schrödinger perturbation theory (MRSPT) is derived with the assumption... 
SELF-CONSISTENT-FIELD | 2ND-ORDER | GROUND-STATE | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ORBITALS | SIZE CONSISTENCY | ENERGIES | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | Perturbation theory | Ammonia | Mathematical models | Perturbation methods | Theory
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2014, Volume 16, Issue 28, pp. 14334 - 14356
In this perspective, we present an overview of the determination of excited-state properties of "real-life" dyes, and notably of their optical absorption and... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 6/2014, Volume 16, Issue 28, pp. 14334 - 14356
Journal Article