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The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2017, Volume 121, Issue 46, pp. 8884 - 8898
Journal Article
Journal of Mathematical Chemistry, ISSN 0259-9791, 11/2013, Volume 51, Issue 10, pp. 2687 - 2698
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 11/2018, Volume 8, Issue 6, pp. e1371 - n/a
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 02/2019, Volume 15, Issue 2, pp. 987 - 1005
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2015, Volume 11, Issue 2, pp. 484 - 507
We propose to construct electron correlation methods that are scalable in both molecule size and aggregated parallel computational power, in the sense that the... 
TRIPLES CORRECTION T | LOCAL CORRELATION METHODS | PAIR NATURAL ORBITALS | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | DENSITY FITTING APPROXIMATIONS | PLESSET PERTURBATION-THEORY | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2015, Volume 54, Issue 18, pp. 5518 - 5522
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2015, Volume 11, Issue 4, pp. 1501 - 1508
We introduce a simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular... 
POPULATION ANALYSIS | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HOLES | CHEMISTRY, PHYSICAL | BONDING QUANDARY | CATALYSTS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4417 - 4431
Recently, we introduced an effective atom-pairwise partition of the many-body symmetry-adapted perturbation theory (SAPT) interaction energy decomposition,... 
MOLECULAR-INTERACTIONS | BENZENE | INTRINSIC ATOMIC ORBITALS | AB-INITIO | SUBSTITUENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HOST | BASIS-SETS | SANDWICH | DISTRIBUTED MULTIPOLE ANALYSIS | ELECTRON LOCALIZATION
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2010, Volume 114, Issue 33, pp. 8923 - 8931
A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O-3, S-3, SO2, and OS2 is reported It is based on... 
VIBRATIONAL FREQUENCIES | INTRINSIC LOCAL CONSTITUENTS | ELECTRONIC WAVE-FUNCTIONS | OZONE MOLECULE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHAPPUIS-BAND ABSORPTION | INTERSECTION SEAM | GAUSSIAN-BASIS SETS | STRATOSPHERIC OZONE | EXCITED-STATES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/1993, Volume 115, Issue 17, pp. 7806 - 7817
We have calculated the kinetic isotope effect of the reaction CF3 + CD3H by a semiclassical method that gives insight into tunneling paths for hydrogen atom... 
INTRINSIC REACTION COORDINATE | MOLECULAR-DYNAMICS | POLYATOMIC-MOLECULES | UNIMOLECULAR REACTION | CHEMICAL-REACTION RATES | COMPUTER-PROGRAM | POTENTIAL-ENERGY SURFACES | RATE CONSTANTS | NDDO APPROXIMATION | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION-STATE THEORY | Evaluation | Tunneling (Physics) | Quantum chemistry | Analysis | Atomic orbitals
Journal Article
01/2017, ISBN 3319272810
Gaussian-type functions (GTFs) | Cystosine dimer | Electronic states of | Hartree-Fock method | Ab initio methods | Basis set superposition error (BSSE) | Bimolecular systems | Single-configuration methods | Valence-Rydberg mixing | Molecular orbitals (MOs) | Potential energy hypersurfaces (PEHs) | Classical valence bond theory | p-benzosemiquinone radical anion | Temporary negative ion (TNI) | Configuration interaction (CI) | Jablonski diagram | Excitation energy | Adiabatic electroaffinity (AEA) | Configuration interaction-singles (CIS) | Basis set cage effects | Hartree-Fock potential | Franck-Condon factors | Oxygen-dependent PUVA mechanism | Electronic structure calculations | Psoralen + O | Time-Dependent DFT (TD-DFT) approach | Environmental effects adding | Multireference coupled-cluster (MRCC) methods | Zero-point vibrational energy (ZVE) | General overview | Basis sets | BSSE for | Green’s function approach | Furocoumarins | Methods | Anionic systems | Electronic excitations | Pople-Nesbet equations | Reaction dynamics (RD) | Linear interpolation in internal coordinates (LIIC) | Negative electron affinities | Many-body perturbation theory (MBPT) | Born-Oppenheimer approximation | Canonical spin orbitals | Photophysical and photochemical process | Multiconfigurational self-consistent-field (MCSCF) wave function | Franck-Condon principle | Multireference CI (MRCI) | Potential energy curves (PECs) | Spurious solutions in anions | Photodynamic therapy (PDT) | Photoinduced reactions | Tamm-Dancoff approach | Minimum energy path (MEP) | Conical intersections (CIs) | Drawbacks | Photoinduced reactions in | Multiconfigurational methods | Polarized continuum model (PCM) | Intersystem-crossing (ISC) | Nucleic acid bases (NABs) | Advantages | Intrinsic reaction coordinate (IRC) | Thymine | PUVA mechanism | Excited states | Schrödinger equation | Psoralen | Linear combination of atomic orbitals (LCAO) approach | In bimolecular systems | VB theory | Electronic states of anionic systems | Electronic couplings computation | Transition dipole moment (TDM) | Wigner-Witmer rules | Møller-Plesset perturbation theory (MPPT)
Book Chapter
Journal of the American Chemical Society, ISSN 0002-7863, 09/2002, Volume 124, Issue 37, pp. 11142 - 11147
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2014, Volume 35, Issue 13, pp. 965 - 977
In recent years, the basic problem of understanding chemical bonding, nonbonded, and/or van der Waals interactions has been intensively debated in terms of... 
bond center | van der Waals interaction | PAEM‐MO diagram | ab initio methods | HH bonding | chemical bonding | H-H bonding | PAEM-MO diagram | ORGANIC-MOLECULES | ELECTRON | MOLECULAR FACE THEORY | HH bonding | NONCOVALENT INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | HYDROGEN | CHEMISTRY | ATOMS | ORBITALS | AB-INITIO METHOD | INTRINSIC CHARACTERISTIC CONTOURS
Journal Article
Nuclear Inst. and Methods in Physics Research, B, ISSN 0168-583X, 11/2018, Volume 435, pp. 74 - 78
Journal Article