Quantum-Mechanical Prediction of Tautomeric Equilibria

Advances in Quantum Chemistry Volume 18 - Advances in Quantum Chemistry ◽

10.1016/s0065-3276(08)60048-9 ◽

1986 ◽

pp. 85-130 ◽

Author(s):

Jozef S. Kwiatkowski ◽

Theresa Julia Zielinski ◽

Robert Rein

Keyword(s):

Quantum Mechanical ◽

Tautomeric Equilibria ◽

Mechanical Prediction

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Part II: Quantum mechanical prediction of heats of adsorption for C2-C4 hydrocarbons in MOF-74-Mg/Zn periodic structures

Chemical Physics Letters ◽

10.1016/j.cplett.2017.05.035 ◽

2017 ◽

Vol 682 ◽

pp. 168-174 ◽

Author(s):

Gemechis D. Degaga ◽

Loredana Valenzano

Keyword(s):

Periodic Structures ◽

Quantum Mechanical ◽

Heats Of Adsorption ◽

Mechanical Prediction

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Quantum-Mechanical Prediction of Nanoscale Photovoltaics

The Journal of Physical Chemistry Letters ◽

10.1021/jz5003154 ◽

2014 ◽

Vol 5 (7) ◽

pp. 1272-1277 ◽

Author(s):

Yu Zhang ◽

LingYi Meng ◽

ChiYung Yam ◽

GuanHua Chen

Keyword(s):

Quantum Mechanical ◽

Mechanical Prediction

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Quantum-Mechanical Prediction of the Averaged Structure, Anharmonic Vibrational Frequencies, and Intensities of the H2O···trans-HONO Complex and Comparison with the Experiment

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b06517 ◽

2017 ◽

Vol 121 (38) ◽

pp. 7255-7260

Author(s):

V. P. Bulychev ◽

M. V. Buturlimova ◽

K. G. Tokhadze

Keyword(s):

Vibrational Frequencies ◽

Quantum Mechanical ◽

Mechanical Prediction

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Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids

Physical Review B ◽

10.1103/physrevb.93.045202 ◽

2016 ◽

Vol 93 (4) ◽

Author(s):

Tianli Feng ◽

Xiulin Ruan

Keyword(s):

Thermal Conductivity ◽

Phonon Scattering ◽

Quantum Mechanical ◽

Mechanical Prediction ◽

Scattering Rates

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Erratum: Quantum mechanical prediction of four-phonon scattering rates and reduced thermal conductivity of solids [Phys. Rev. B 93 , 045202 (2016)]

Physical Review B ◽

10.1103/physrevb.97.079901 ◽

2018 ◽

Vol 97 (7) ◽

Author(s):

Tianli Feng ◽

Xiulin Ruan

Keyword(s):

Thermal Conductivity ◽

Phonon Scattering ◽

Quantum Mechanical ◽

Mechanical Prediction ◽

Scattering Rates

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New Hints on the pH-Driven Tautomeric Equilibria of the Topotecan Anticancer Drug in Aqueous Solutions from an Integrated Spectroscopic and Quantum-Mechanical Approach

Journal of the American Chemical Society ◽

10.1021/ja052637u ◽

2005 ◽

Vol 127 (44) ◽

pp. 15429-15436 ◽

Author(s):

Nico Sanna ◽

Giovanni Chillemi ◽

Andrea Grandi ◽

Silvia Castelli ◽

Alessandro Desideri ◽

...

Keyword(s):

Aqueous Solutions ◽

Anticancer Drug ◽

Quantum Mechanical ◽

Tautomeric Equilibria ◽

Mechanical Approach ◽

Quantum Mechanical Approach

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The quality of ab initio quantum mechanical prediction of vibrational transition dipole directions and infrared intensities

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09659-7 ◽

1997 ◽

Vol 410-411 ◽

pp. 331-337

Author(s):

Gábor Keresztury ◽

Béla Paizs

Keyword(s):

Ab Initio ◽

Quantum Mechanical ◽

Vibrational Transition ◽

Transition Dipole ◽

Infrared Intensities ◽

Mechanical Prediction

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Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction of spectral features

Physical Chemistry Chemical Physics ◽

10.1039/b106672m ◽

2001 ◽

Vol 3 (18) ◽

pp. 3891-3894 ◽

Author(s):

V. Aquilanti ◽

M. Bartolomei ◽

D. Cappelletti ◽

E. Carmona-Novillo ◽

F. Pirani

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Quantum Mechanical ◽

Spectral Features ◽

Realistic Potential ◽

Mechanical Prediction ◽

Energy Surfaces

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Quantum mechanical prediction of the magnetic titration curve of a nitroxide `spin probe'

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00076-8 ◽

2001 ◽

Vol 336 (3-4) ◽

pp. 349-356 ◽

Author(s):

R Improta ◽

G Scalmani ◽

V Barone

Keyword(s):

Titration Curve ◽

Quantum Mechanical ◽

Mechanical Prediction

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Quantum-Mechanical Prediction of Thermochemical Data

10.1007/0-306-47632-0 ◽

2002 ◽

Keyword(s):

Thermochemical Data ◽

Quantum Mechanical ◽

Mechanical Prediction

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