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Chemical Geology, ISSN 0009-2541, 2008, Volume 247, Issue 1, pp. 133 - 153
Three distinct groups of eclogites (low-Mg–Ti eclogites, high-Ti eclogites and Mg-rich eclogites) and ultramafic rocks from the depth interval of 100–680 m of... 
Ultramafic rock | Cumulate | Eclogite | CCSD | Magmatic history
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2013, Volume 139, Issue 13, p. 134101
In this work, the extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles-and doubles coupled cluster (DLPNO-CCSD)... 
PERTURBATION-THEORY | PNO-CI | CONFIGURATION-INTERACTION | CORRECTION T | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | VIRTUAL ORBITALS | BASIS-SETS | CCSD(T) | CORRELATION ENERGIES | ELECTRON CORRELATION METHODS
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 2018, Volume 96, Issue 3, pp. 336 - 339
The equilibrium bond lengths of 41 small molecules are calculated by Gaussian09 and ADF2013 programs. We use five different basis sets: 6-31G*, cc-pVDZ,... 
MP3 | bond lengths | B3LYP | CCSD(T) | longueurs de liaison | CCSD | MP2 | Bond lengths | CHEMISTRY, MULTIDISCIPLINARY | Density functionals | Computational chemistry | Research | Chemical research
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2017, Volume 38, Issue 27, pp. 2349 - 2353
A multilevel approach that combines high‐level ab initio quantum chemical methods applied to a molecular model of a single, strain‐free SiOSi bridge has been... 
activation energy | dissociation energy | ab initio method | CCSD(T) | silica
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2019, Volume 40, Issue 26, pp. 2293 - 2300
A superhalogen F@C20(CN)20 and a corresponding Brønsted superacid were designed and investigated on DFT and DLPNO‐CCSD(T) levels of theory. Calculated... 
DLPNO‐CCSD(T) | superacid | superhalogen | DODECAHEDRANE | ELECTRON-BINDING ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | DFT | ORBITAL COUPLED-CLUSTER | DLPNO-CCSD(T) | BRONSTED SUPERACIDS | STABILITIES | GAS-PHASE | ATOMS | BASIS-SETS | AFFINITIES
Journal Article
The Egyptian Journal of Remote Sensing and Space Sciences, ISSN 1110-9823, 2018
The Central Cairo-Suez District (CCSD) has a special urban extension, particularly the fast growth of the new Cairo and New Administration Capital of Egypt... 
Geological mapping | Landsat-8 | PALSAR-2 | CCSD
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2017, Volume 38, Issue 32, pp. 2819 - 2828
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2011, Volume 7, Issue 8, pp. 2427 - 2438
With numerous new quantum chemistry methods being developed in recent years and the promise of even more new methods to be developed in the near future, it is... 
Quantum Electronic Structure | DENSITY FUNCTIONALS | STACKING | ACCURATE CCSD(T) | BASE-PAIRS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | INTERMOLECULAR INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTION ENERGIES | GAUSSIAN-BASIS SETS | KOHN-SHAM ORBITALS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2016, Volume 655-656, pp. 115 - 119
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2013, Volume 9, Issue 10, pp. 4287 - 4292
An accurate description of noncovalent interaction energies is one of the most challenging tasks in computational chemistry. To date, nonempirical CCSD(T)/CBS... 
PSEUDOPOTENTIALS | WAVE-FUNCTIONS | STATES | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CCSD(T) | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2017, Volume 13, Issue 11, pp. 5572 - 5581
We present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the... 
LINEAR-RESPONSE | EXCITATION-ENERGIES | EOM-CCSD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CLASSICAL DRUDE OSCILLATORS | ABSORPTION-SPECTRA | DENSITY-FUNCTIONAL THEORY | MOLECULAR-DYNAMICS SIMULATIONS | CCSD-PCM METHOD | SOLVATOCHROMIC SHIFTS | AQUEOUS-SOLUTION
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2016, Volume 643, pp. 34 - 38
•Calculates an accurate heat of formation for sumanene by means of W1h theory.•Obtains a heat of formation for C60 via reactions involving corannulene and... 
Sumanene | W1 theory | Buckminsterfullerene | CCSD(T) | G4(MP2) | C60 | Corannulene
Journal Article