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1. Full Text Semiempirical quantum–chemical methods
by Thiel, Walter
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2014, Volume 4, Issue 2, pp. 145 - 157
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of diatomic differential overlap‐based methods (MNDO, AM1,... 
CONSISTENT MODIFICATIONS | NONADIABATIC DECAY DYNAMICS | ANALYTICAL 1ST DERIVATIVES | MATHEMATICAL & COMPUTATIONAL BIOLOGY | MOLECULAR-ORBITAL THEORY | INTERMEDIATE NEGLECT | CHEMISTRY, MULTIDISCIPLINARY | DENSITY-MATRIX SEARCH | GROUND-STATES | FUNCTIONAL TIGHT-BINDING | ELECTRONIC-STRUCTURE | EXCITED-STATES | Dynamic structural analysis | Surveys | Electronic structure | Quantum chemistry | Methodology | Dynamics | Computer applications | Benchmarks | Scaling | Parameterization
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2. Full Text Natural bond orbital methods
by Glendening, Eric D and Landis, Clark R and Weinhold, Frank
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 1 - 42
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density... 
STERIC ANALYSIS | ENERGY DECOMPOSITION ANALYSIS | RESONANCE THEORY | ELECTRONIC-STRUCTURES | BARRIER HYDROGEN-BONDS | CHEMICAL-BOND | POLYATOMIC-MOLECULES | POPULATION ANALYSIS | LOCALIZED MOLECULAR-ORBITALS | ROTATION BARRIERS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CHEMISTRY, MULTIDISCIPLINARY
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3. Full Text Efficient and Accurate Fragmentation Methods
by Pruitt, Spencer R and Bertoni, Colleen and Brorsen, Kurt R and Gordon, Mark S
Accounts of Chemical Research, ISSN 0001-4842, 09/2014, Volume 47, Issue 9, pp. 2786 - 2794
Conspectus Three novel fragmentation methods that are available in the electronic structure program GAMESS (general atomic and molecular electronic structure... 
WATER CLUSTERS | ENERGY | MOLECULAR-ORBITAL METHOD | AB-INITIO | INTERMOLECULAR PAULI REPULSION | DYNAMICS | APPROXIMATE FORMULA | POTENTIALS | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | CHEMISTRY, MULTIDISCIPLINARY | Usage | Electron configuration | Electron-electron interactions | Analysis | Quantum theory | Vibrational spectra
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4. Full Text Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
by Guidon, Manuel and Hutter, Jürg and VandeVondele, Joost and UT- Battelle LLC/ORNL, Oak Ridge, TN (United States) and Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States)
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2010, Volume 6, Issue 8, pp. 2348 - 2364
The calculation of Hartree−Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show... 
Quantum Electronic Structure | FUNCTIONAL THEORY | MOLECULAR-ORBITAL METHODS | CONSISTENT BASIS-SETS | ZETA VALENCE QUALITY | ALGORITHM | PURIFICATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | SPLIT-VALENCE | SIMULATIONS | GENERALIZED GRADIENT APPROXIMATION | Chemistry | Physics
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5. Full Text Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
by Ryde, Ulf and Söderhjelm, Pär and Biofysikalisk kemi and Biophysical Chemistry and Lund University and Theoretical Chemistry and Teoretisk kemi and Lunds universitet
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5520 - 5566
One of the largest challenges of computational chemistry is calculation of accurate free energies for the binding of a small molecule to a biological... 
FREE-ENERGY CALCULATIONS | SOLVATION FREE-ENERGIES | MOLECULAR-ORBITAL METHOD | ENTROPY-ENTHALPY COMPENSATION | DENSITY-FUNCTIONAL-THEORY | HIV-1 REVERSE-TRANSCRIPTASE | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | H-BONDING CORRECTION | LINEAR-RESPONSE METHOD | AMINO-ACID MUTATIONS | Thermodynamics | Quantum Theory | Proteins - metabolism | Ligands | Proteins - chemistry | Static Electricity | Molecular Dynamics Simulation | Naturvetenskap | Natural Sciences | Kemi | Chemical Sciences
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6. Full Text Benchmarking the performance of time-dependent density functional methods
by Leang, Sarom S and Zahariev, Federico and Gordon, Mark S
Journal of Chemical Physics, ISSN 0021-9606, 03/2012, Volume 136, Issue 10, pp. 104101 - 104101-12
The performance of 24 density functionals, including 14 meta-generalized gradient approximation (mGGA) functionals, is assessed for the calculation of vertical... 
ENERGY-LOSS SPECTROSCOPY | MULTIREFERENCE CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | ELECTRON-IMPACT SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VERTICAL EXCITATION-ENERGIES | EXCITED-STATE CALCULATIONS | MAIN-GROUP THERMOCHEMISTRY | GENERALIZED GRADIENT APPROXIMATION | RESONANT MULTIPHOTON IONIZATION | KOHN-SHAM ORBITALS
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7. Full Text Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods
by Rhee, Young Min and Head-Gordon, Martin
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2007, Volume 111, Issue 24, pp. 5314 - 5326
Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state... 
SPIN | APPROXIMATIONS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MOLECULAR-ORBITAL THEORY | GRADIENT | ELECTRONICALLY EXCITED-STATES | MP2 ENERGY | Substitution reactions | Spin coupling | Research | Analysis | Excited state chemistry
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8. Full Text Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
by Zhao, Yan and Truhlar, Donald G
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2004, Volume 108, Issue 33, pp. 6908 - 6918
Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995 correlation functional (B95), we developed two hybrid meta density functional... 
ADIABATIC CONNECTION | TRANSITION-STATE GEOMETRIES | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | AB-INITIO | CHEMISTRY, PHYSICAL | BENCHMARK CALCULATIONS | GENERALIZED GRADIENT APPROXIMATION | EXCHANGE-CORRELATION FUNCTIONALS | GAUSSIAN-BASIS SETS | POTENTIAL-ENERGY FUNCTIONS | Density functionals | Usage | Comparative analysis | Hydrogen bonding
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9. Full Text Energetic Aspects of Cyclic Pi-Electron Delocalization:  Evaluation of the Methods of Estimating Aromatic Stabilization Energies
by Cyrański, Michał Ksawery
Chemical Reviews, ISSN 0009-2665, 10/2005, Volume 105, Issue 10, pp. 3773 - 3811
PARATROPIC RING CURRENTS | KEKULE STRUCTURE CONTRIBUTIONS | PROTON MAGNETIC RESONANCE | BOND-LENGTH ALTERNATION | DIAMAGNETIC SUSCEPTIBILITY EXALTATION | TOPOLOGICAL RESONANCE ENERGY | MOLECULAR-ORBITAL THEORY | DENSITY-FUNCTIONAL THEORY | DIELS-ALDER REACTIVITY | CHEMISTRY, MULTIDISCIPLINARY | INDEPENDENT CHEMICAL-SHIFTS | Chemical reactions | Research | Aromatic compounds | Electric properties
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10. Exploring chemistry with electronic structure methods
by Foresman, James B., author and Frisch, AEleen, author
2015, Third edition., ISBN 9781935522034, xv, 531 pages
Molecular orbitals | Data processing | Chemistry | Electronic structure | Chemical models
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11. Full Text Global optimization of clusters using electronic structure methods
by Heiles, Sven and Johnston, Roy L
International Journal of Quantum Chemistry, ISSN 0020-7608, 09/2013, Volume 113, Issue 18, pp. 2091 - 2109
Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and... 
genetic algorithms | basin | hopping | global optimization | first principles methods | clusters and nanoparticles | QUANTUM SCIENCE & TECHNOLOGY | MOLECULAR-ORBITAL METHODS | EFFECTIVE CORE POTENTIALS | ANIONIC GOLD CLUSTERS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LENNARD-JONES CLUSTERS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | EQUATION-OF-STATE | ZETA VALENCE QUALITY | GEOMETRY OPTIMIZATION | LOWEST-ENERGY STRUCTURES | LOW-LYING ISOMERS | Analysis | Methods | Algorithms
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12. Full Text Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
by Christensen, Anders S and Kubař, Tomáš and Cui, Qiang and Elstner, Marcus
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5301 - 5337
Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional theory by applying systematic approximations, leading to efficient... 
POLARIZABLE FORCE-FIELD | DNA-BASE PAIRS | BENCHMARK INTERACTION ENERGIES | MOLECULAR-ORBITAL METHODS | EFFECTIVE SIMULATION PROTOCOLS | INCLUDING DISPERSION CORRECTIONS | DIATOMIC DIFFERENTIAL-OVERLAP | SCC-DFTB METHOD | WAVE-FUNCTION METHODS | CHEMISTRY, MULTIDISCIPLINARY | FUNCTIONAL TIGHT-BINDING | Quantum Theory | Algorithms | Metals - chemistry | Peptides - chemistry | Water - chemistry | Ligands | Proteins - chemistry | Review
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13. Full Text Activation Energies of Pericyclic Reactions:  Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions
by Ess, Daniel H and Houk, K. N
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2005, Volume 109, Issue 42, pp. 9542 - 9553
Activation barriers and reaction energetics for the three main classes of 1,3-dipolar cycloadditions, including nine different reactions, were evaluated with... 
TRANSITION-STATE GEOMETRIES | MODEL CHEMISTRY | GAUSSIAN-1 THEORY | 2ND-ROW COMPOUNDS | ADIABATIC CONNECTION METHODS | THERMOCHEMICAL KINETICS | DIRADICAL MECHANISM | DENSITY-FUNCTIONAL METHODS | MOLECULAR-ORBITAL METHODS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | Usage | Analysis | Hydrocarbons | Density functionals | Pericyclic reactions | Chemical properties | Ring formation (Chemistry)
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14. Full Text Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
by Dral, Pavlo O and Wu, Xin and