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molecular-structure

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Ambimodal transition states in some organic reaction pathways

organic-chemistry computational-chemistry transition-state-theory

Aug 25 at 4:18 Ricahrd Downer 1

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How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?

quantum-chemistry computational-chemistry

Feb 11 '18 at 12:11 hBy2Py 16.2k

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555

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Do modern dispersion-corrected DFT methods give more accurate molecular geometries?

quantum-chemistry computational-chemistry reference-request density-functional-theory

Jul 9 at 18:32 Geoff Hutchison 25.1k

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Why do we need the identity operator, E

group-theory

Dec 3 at 8:44 Günter Rote 141

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337

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Do MO's span a bond or the whole molecule?

organic-chemistry molecular-orbital-theory

Jun 14 '17 at 13:31 Community♦ 1

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Calculating pKa's using Gaussian

acid-base thermodynamics quantum-chemistry computational-chemistry

Mar 15 '17 at 10:18 Community♦ 1

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799

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Why might a planar, conjugated molecule be higher in energy than a nonplanar system?

quantum-chemistry computational-chemistry electronic-configuration molecular-mechanics

Jan 10 '17 at 16:45 Community♦ 1

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706

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Entropy of Activation and Temperature Dependence

thermodynamics enthalpy entropy free-energy transition-state-theory

Oct 4 at 12:37 Buck Thorn 13.8k

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212

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Harmonic frequencies (IR) and basis set size

computational-chemistry ir-spectroscopy

Aug 10 '17 at 0:31 xijiao mu 1

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Significance of phase of atomic orbitals

molecular-orbital-theory orbitals phase quantum-chemistry

Jan 29 '17 at 19:06 Community♦ 1

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583

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Hartree Fock and DFT - Exchange term

computational-chemistry theoretical-chemistry density-functional-theory

May 10 '19 at 6:01 Community♦ 1

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455

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References for Transition State Theory and Quantum Transtion State Theory

reference-request books transition-state-theory

Dec 12 '17 at 19:52 aidan.plenert.macdonald 195

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Stereoelectronics of the Houk model

organic-chemistry stereoelectronics stereoselectivity

Sep 23 '17 at 18:17 Community♦ 1

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Dimensionality in quantum mechanics [closed]

quantum-chemistry theoretical-chemistry

Jun 16 '17 at 12:11 voldermot 509

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Advanced Quantum Chemistry Reference for Reactivity Phenomena

quantum-chemistry reference-request reactivity

Jul 1 '17 at 3:38 Tyberius 10k

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HOMO-LUMO and perturbation theory

organic-chemistry quantum-chemistry molecular-orbital-theory hsab

May 25 '17 at 12:53 pentavalentcarbon 7,091

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132

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stability and energy gap

organic-chemistry molecular-orbital-theory

Jun 10 '17 at 12:16 Tahmid Hossain 37

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rate constant via flux-flux correlation function for linear potential energy surface

physical-chemistry reaction-mechanism kinetics reaction-coordinate transition-state-theory

Mar 26 '17 at 1:54 t.jun 21

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CF and MO theories: seeing connections between the two approaches

quantum-chemistry coordination-compounds transition-metals

Feb 7 '17 at 22:59 GingerBadger 1,576

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259

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How can absolute binding free energies be calculated?

computational-chemistry free-energy proteins molecular-mechanics

Jan 31 '17 at 16:55 diogom 385

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Ambimodal transition states in some organic reaction pathways

How to calculate wavenumbers of normal modes from the eigenvalues of the Cartesian force constant matrix?

Do modern dispersion-corrected DFT methods give more accurate molecular geometries?

Why do we need the identity operator, E

Do MO's span a bond or the whole molecule?

Calculating pKa's using Gaussian

Why might a planar, conjugated molecule be higher in energy than a nonplanar system?

Entropy of Activation and Temperature Dependence

Harmonic frequencies (IR) and basis set size

Significance of phase of atomic orbitals

Hartree Fock and DFT - Exchange term

References for Transition State Theory and Quantum Transtion State Theory

Stereoelectronics of the Houk model

Dimensionality in quantum mechanics [closed]

Advanced Quantum Chemistry Reference for Reactivity Phenomena

HOMO-LUMO and perturbation theory

stability and energy gap

rate constant via flux-flux correlation function for linear potential energy surface

CF and MO theories: seeing connections between the two approaches

How can absolute binding free energies be calculated?