Pages that link to "Q21709415"
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The following pages link to Note on an Approximation Treatment for Many-Electron Systems (Q21709415):
Displaying 50 items.
- A theoretical study of the active sites of papain and S195C rat trypsin: implications for the low reactivity of mutant serine proteinases (Q24673908) (← links)
- (Q27335495) (redirect page) (← links)
- Wave and Reaction Operators in the Quantum Theory of Many-Particle Systems (Q27342327) (← links)
- Ground state of two electrons on a sphere (Q27350127) (← links)
- A simple complex on the verge of breakdown: isolation of the elusive cyanoformate ion (Q28237452) (← links)
- Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane (Q28302288) (← links)
- Spin-orbit ab initio investigation of the photolysis of bromoiodomethane (Q28308634) (← links)
- In silico studies in probing the role of kinetic and structural effects of different drugs for the reactivation of tabun-inhibited AChE (Q28535578) (← links)
- The nature of inter- and intramolecular interactions in F2OXe(…)HX (X= F, Cl, Br, I) complexes (Q28833587) (← links)
- Investigations on recyclisation and hydrolysis in avibactam mediated serine β-lactamase inhibition (Q28834096) (← links)
- Exotic isomers of dicyanoacetylene: A density functional theory and ab initio study (Q29031847) (← links)
- Systematic optimization of long-range corrected hybrid density functionals (Q29035841) (← links)
- Bismuthine BiH3: Fact or Fiction? High-Resolution Infrared, Millimeter-Wave, and Ab Initio Studies (Q29037592) (← links)
- The size consistency of multi-reference Møller–Plesset perturbation theory (Q29391635) (← links)
- Torsional barriers in biphenyl, 2,2′-bipyridine and 2-phenylpyridine (Q29392384) (← links)
- Introduction of n-electron valence states for multireference perturbation theory (Q29395760) (← links)
- On the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitals (Q29397765) (← links)
- Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods (Q29540662) (← links)
- Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method (Q29544773) (← links)
- A Molecular Dynamics Study on Controlling the Self-Assembly of β-Sheet Peptides with Designer Nanorings (Q30152913) (← links)
- The Promoting Vibration in Human Heart Lactate Dehydrogenase Is a Preferred Vibrational Channel (Q30409376) (← links)
- Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy (Q30455508) (← links)
- Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions (Q30497448) (← links)
- Recognition of methylated DNA through methyl-CpG binding domain proteins. (Q30512312) (← links)
- Toward an atomistic description of the urea-denatured state of proteins. (Q30608274) (← links)
- Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n](-) clusters. (Q30668573) (← links)
- Tetramethylphosphonium Fluoride: “Naked” Fluoride and Phosphorane (Q30789092) (← links)
- Experimental and theoretical investigations of the self-association of oxaliplatin. (Q30830211) (← links)
- UV-laser photoisomerization of fumaryl chloride: the first identification of maleoyl chloride: matrix isolation infrared and ab initio studies (Q30849458) (← links)
- Molecular structures and vibrations of m-methylaniline in the S0 and S1 states studied by laser induced fluorescence spectroscopy and ab initio calculations. (Q30926317) (← links)
- A comparison of four different conformations adopted by human telomeric G-Quadruplex using Computer Simulations. (Q31003157) (← links)
- Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface. (Q31029602) (← links)
- Chiral Distinction by Ultrashort Laser Pulses: Electron Wavepacket Dynamics Incorporating Magnetic Interactions (Q31039422) (← links)
- First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids (Q31046295) (← links)
- ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data (Q31160128) (← links)
- Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study (Q32021035) (← links)
- A reinvestigation of the molecular structures, vibrations and rotation of methyl group in o-methylaniline in S0 and S1 states studied by laser induced fluorescence spectroscopy and ab initio calculations. (Q32078604) (← links)
- Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory (Q33187108) (← links)
- Interpreting closed-loop learning control of molecular fragmentation in terms of wave-packet dynamics and enhanced molecular ionization (Q33225299) (← links)
- SiH2Cl2: ab initio anharmonic force field, dipole moments, and infrared vibrational transitions (Q33230244) (← links)
- Spectroscopy of cyanodiacetylene in solid argon and the photochemical generation of isocyanodiacetylene. (Q33283566) (← links)
- Photofragment slice imaging studies of pyrrole and the Xe...pyrrole cluster. (Q33294455) (← links)
- An ab initio study of the reaction of HOCO radicals with NO2: addition/elimination mechanism (Q33424726) (← links)
- Nitrous oxide dimer: an ab initio coupled-cluster study of isomers, interconversions, and infrared fundamental bands, and experimental observation of a new fundamental for the polar isomer (Q33436939) (← links)
- Theoretical study on the gas phase reaction of acrylonitrile with a hydroxyl radical (Q33451619) (← links)
- Theoretical study on the gas phase reaction of propargyl alcohol with hydroxyl radical (Q33462128) (← links)
- Ultraviolet photodissociation of vinyl iodide: understanding the halogen dependence of photodissociation mechanisms in vinyl halides (Q33507610) (← links)
- Spectroscopic investigation of the A (1)A(")-X (1)A(') electronic transition of HSiNCO. (Q33507648) (← links)
- Ab initio characterization of building units in peptides and proteins. (Q33546273) (← links)
- Circular dichroism in ion yields employing femtosecond laser ionization—the role of laser pulse duration (Q33786320) (← links)