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 Density functional theory Chemical bond Reaction coordinate Quantum mechanics Molecular dynamics Hydrogen Wave function Saddle point Reaction mechanism Quantum tunnelling Potential energy surface Adsorption Band gap X-ray crystallography Carbon HOMO/LUMO Spectroscopy Scanning electron microscope Nuclear magnetic resonance Translocon Transition state theory Serine hydrolase Classical mechanics Physics Algorithm Protein Hydrogen bond Graphene Thermodynamic free energy Quantum field theory Hamiltonian mechanics Factorial Angular momentum Mathematical optimization Theorem Minimax Activation energy Acid Photoluminescence
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Publications tagged with this subject: 31

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1. Two small molecular propellers and their rotational potential energy surfaces

2. Mechanism study on the copper-free click reaction of a coumarin-conjugated cyclooctyne

3. Spectroscopic and Raman excitation profile studies of 3-benzoylpyridine

4. VTST/MT studies of the catalytic mechanism of C–H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)–O cores based on DFT potential energy surfaces

5. Quantum-classical model of retinal photoisomerization reaction in visual pigment rhodopsin

6. In situ surface-enhanced Raman spectroscopy effect in zeolite due to Ag2Se quantum dots

7. A DFT/TDDFT Study on Excited State Process of a Novel Probe 4′-Fluoroflavonol

8. Theoretical evaluation of the radiative lifetimes of LiCs and NaCs in the A1Σ+ state

9. A theoretical study on La-activated bicyclo-oligomerization of acetylene to form naphthalene in gas phase using density functional theory (DFT)

10. A theoretical quantum chemical study of alanine formation in interstellar medium

11. A QM/MM study on the enzymatic inactivation of cefotaxime

12. Thoughts about the electrophilic aromatic substitution mechanism: the Friedel-crafts alkylation and acylation of benzene with acetyl and t-butyl cations in the gas phase

13. Evolution of Extended JC-Dicke Quantum Phase Transition with a Coupled Optical Cavity in Bose-Einstein Condensate System

14. On the origins of intersecting potential energy surfaces

15. Constructing a bunch of paths for conformational changes in size specific noble gas cluster: a study using a stochastic procedure

16. Dynamic structure of organic compounds in solution according to NMR data and quantum chemical calculations: II. Styrene

17. Three-body potential for simulating bond swaps in molecular dynamics

18. Potential energy surface of the Rydberg states of the NO molecule in an intense IR radiation field

19. A globally accurate potential energy surface of $$\mathrm{HS_2}{(A\,^2A^\prime )}$$ HS2(A2A′) and studies on the reaction dynamic of $$\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)$$ H(2S)+S2(a1Δg)

20. Revisit of Sin (n = 21–29) Clusters by Ab Initio Global Search

21. Photodissociation of FONO: an excited state nonadiabatic dynamics study

22. Theoretical study of the H + HCN → H + HNC process

23. Microscopic description of the even-even 140-148Ba isotopes using BM, IBM and IVBM

24. Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory

25. Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin–flip reaction mechanism

26. Induction of radiative forbidden transitions in an oxygen molecule in O2–H2O collision complexes

27. Going Beyond the Point Nucleus Approximation to Satisfy the Hellmann–Feynman Theorem: Born–Oppenheimer $${\text {H}}_{\mathbf{2}}^{{\varvec{+}}}$$ H2+ in the Ground State

28. Unsaturated trinuclear iron fluoroborylene complexes

29. One-dimensional analysis of thin-walled beams with diaphragms and its application to optimization for stiffness reinforcement

30. A theoretical investigation on the regioselectivity of the [3+2] cycloaddition of nitrile oxide and N-vinylpyrrole

31. Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes


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