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JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 02/2009, Volume 113, Issue 5, pp. 878 - 886
Heteroatoms are found in many noncovalent complexes which are of biological importance. The effect of heteroatoms on pi-pi. interactions is assessed via highly... 
CCSD(T) CALCULATIONS | PERTURBATION-THEORY | POTENTIAL-ENERGY SURFACE | MOLECULAR RECOGNITION | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | 1,8-DIARYLNAPHTHALENES | CHEMISTRY | CHEMISTRY, PHYSICAL | BASIS-SETS | STACKING INTERACTIONS | SANDWICH
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 18
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2009, Volume 113, Issue 5, pp. 878 - 886
Heteroatoms are found in many noncovalent complexes which are of biological importance. The effect of heteroatoms on π−π interactions is assessed via highly... 
A: Molecular Structure, Quantum Chemistry, General Theory
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 16
We propose a compression of the opposite-spin coupled cluster doubles amplitudes of the form τabij ≡ UViaTVWUWjb, where UVia are the nV-highest magnitude... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 16, p. 164121
Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) is a reliable and popular approach to the determination of electronic excitation energies.... 
Coupling (molecular) | Accuracy | Amplitudes | Parameters | Test procedures | Clusters | Wave functions | Excitation
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, p. 4162
The limited precision of floating point arithmetic can lead to the qualitative and even catastrophic failure of quantum chemical algorithms, especially when... 
Purification | Quantum chemistry | Matrix algebra | Nanomaterials | Configuration interaction | Catastrophic failure analysis | Matrix methods | Forecasting | Contamination | Convergence | Algorithms | Robustness (mathematics) | Mathematical models | Wave functions | Eigenvectors | Floating point arithmetic | Iterative methods
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2016, Volume 145, Issue 17, p. 174110
The floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is quite promising for the study of nonadiabatic... 
HARTREE-FOCK THEORY | GREEN FLUORESCENT PROTEIN | QUANTUM-CHEMISTRY | EXCITATION-ENERGIES | SEMICLASSICAL SIMULATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | VIRTUAL ORBITALS | NONADIABATIC DYNAMICS | CONICAL INTERSECTIONS | ELECTRONICALLY EXCITED-STATES | PHENOL-AMINE COMPLEX
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2016, Volume 138, Issue 6, pp. 1868 - 1876
Aqueous solutions of methyl viologen (MV2+) exhibit anomalous fluorescence behavior. Although it has long fluorescence lifetimes in polar solvents such as... 
VISIBLE-LIGHT | MOLECULAR-DYNAMICS | QUANTUM-CHEMISTRY | AQUEOUS-SOLUTIONS | ULTRAFAST PROTON-TRANSFER | FLUORESCENCE | GEMINATE RECOMBINATION | HYDROGEN-PRODUCTION | SUPER-PHOTOACIDS | CHEMISTRY, MULTIDISCIPLINARY | WATER | Molecular simulation | Molecular dynamics | Usage | Chemical properties | Analysis | Methyl groups
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2016, Volume 145, Issue 2, p. 27101
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2018, Volume 14, Issue 1, p. 339
We show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the... 
Potential energy | Occupation | Dynamic stability | Molecular dynamics | Molecular orbitals | Configuration interaction | Reaction mechanisms | Molecular chains
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 304 - 326
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2015, Volume 142, Issue 22
Despite its importance, state-of-the-art algorithms for performing complete active space self-consistent field (CASSCF) computations have lagged far behind... 
SPACE | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | CALCULATION METHODS | PROCESSING | IMPLEMENTATION | ATOMS | SELF-CONSISTENT FIELD | OPTIMIZATION | ALGORITHMS
Journal Article
Chemistry, ISSN 0947-6539, 12/2015, Volume 21, Issue 52, p. 19168
  The structural and electronic consequences of π-π and CH/π interactions in two alkoxy-substituted 1,8-bis- ((propyloxyphenyl)ethynyl)naphthalenes are... 
Geometry | Crystal structure
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2012, Volume 2, Issue 4, pp. 556 - 565
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and... 
DENSITY-FUNCTIONAL THEORIES | PERTURBATION-THEORY | WAVE-FUNCTIONS | SET | SUBSTITUTIONS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | COMPUTATION | MODEL | GAUSSIAN-2 | CHEMISTRY, MULTIDISCIPLINARY | COUPLED-CLUSTER THEORY | EXCITED-STATES
Journal Article
The journal of physical chemistry. A, 05/2018
Salicylideneaniline (SA) is a prototype for excited-state intramolecular proton transfer (ESIPT) reactions in non-planar molecules. It is generally understood... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2008, Volume 4, Issue 12, pp. 1996 - 2000
The highly parametrized, empirical exchange-correlation functionals, M05−2X and M06−2X, developed by Zhao and Truhlar have been shown to describe noncovalent... 
DENSITY FUNCTIONALS | DISPERSION CORRECTIONS | BASE-PAIRS | THERMOCHEMICAL KINETICS | PLESSET PERTURBATION-THEORY | INTERACTION ENERGIES | AB-INITIO | ACCURATE DESCRIPTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SCALING COUPLED-CLUSTER | VAN-DER-WAALS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2015, Volume 143, Issue 15
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity... 
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMS | SELF-CONSISTENT FIELD | ALGORITHMS | COUPLING | VECTORS | MOLECULES
Journal Article
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