Density functional studies of hydrogen-bonded systems (original) (raw)
Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory
Ruslan Kevorkyants
The Journal of Chemical Physics, 2006
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Density Functional calculations for some hydrogen-bonded systems. Influence of a dielectric surrounding
Yannick Jeanvoine
Can J Chem, 1995
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A density functional study of weakly bound hydrogen bonded complexes
Chandra Mt
Chemical physics, 1998
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Matrix Isolation and Ab Initio Study of the Hydrogen-Bonded H2O2-CO Complex
Anders Engdahl
Chemistry, 2001
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Ab Initio Study of the Structural, Energetic, Bonding, and IR Spectroscopic Properties of Complexes with Dihydrogen Bonds
Manuel Yañez, Otilia Mó
The Journal of Physical Chemistry A, 2002
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Wave Function and Density Functional Theory Studies of Dihydrogen Complexes
Eduardo Fabiano
Journal of Chemical Theory and Computation, 2014
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Ab initio quantum chemical studies of the electronic properties of the hydrogen bonded N2HF, N2HCl, (HCN)2 and NH3HCN complexes
George Bacskay
Chemical Physics, 1987
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Electronic Basis of the Comparable Hydrogen Bond Properties of Small H 2 CO/(H 2 O) n and H 2 NO/(H 2 O) n Systems ( n = 1, 2)
Didier Siri
The Journal of Physical Chemistry A, 2007
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Characterization of dihydrogen-bonded DH⋯ HA complexes on the basis of infrared and magnetic resonance spectroscopic parameters
Trygve Helgaker
The Journal of chemical …, 2003
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Antagonistic Interplay Between an Intermolecular CH···O and an Intramolecular OH···O Hydrogen Bond in a 1:1 Complex Between 1,2- Cyclohexanedione and Chloroform: A Combined Matrix Isolation Infrared and Quantum Chemistry Study
Amit K Samanta
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A comprehensive analysis of hydrogen bond interactions based on local vibrational modes
E. Kraka
International Journal of Quantum Chemistry, 2012
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Theoretical calculations of the substituent effect on molecular properties of the RCN⋯HF hydrogen-bonded complexes with R=NH2, CH3O, CH3, OH, SH, H, Cl, F, CF3, CN and NO2
Antonio Carvalho
Vibrational Spectroscopy, 2009
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Dennis Salahub
Journal of Computational Chemistry, 2007
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Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory
Samuel Arey
The Journal of Physical Chemistry B, 2009
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Intra- and intermolecular hydrogen bonding in formohydroxamic acid complexes with water and ammonia: infrared matrix isolation and theoretical study
Magdalena Sałdyka
Chemical Physics, 2005
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A gradient-corrected density functional and MP2 study of phenol–ammonia and phenol–ammonia(+) hydrogen-bonded complexes
Ljupco Pejov
Chemical Physics, 2002
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Anisole-(H2O)n (n=1–3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states
Kwang Soo Kim
The Journal of Chemical Physics, 2002
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Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory
Tomasz Wesolowski
Journal of Molecular Modeling, 2007
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H2O–CO and D2O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations
Peter Felker
The Journal of Chemical Physics
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Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort
Lars Pettersson
Journal of Synchrotron Radiation, 2001
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Theoretical calculations of the substituent effect on molecular properties of the RCNHF hydrogen-bonded complexes with Rá= áNH2, CH3O, CH3, OH, SH, H, Cl, F, …
Tarsila Castro
Vibrational …, 2009
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Hydrogen-bonded complexes of acetylene and acetonitrile: A matrix isolation infrared and computational study
Gopi Ragupathy
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Matrix-Isolation FT-IR Studies and Theoretical Calculations of Different Types of Hydrogen-Bonding: 2-Hydroxypyridine/2-Oxopyridine Complexed with HCl
Ahmed DKHISSI
Journal of Physical Chemistry A, 1999
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Weak hydrogen bonds: insights from vibrational spectroscopic studies
Pujarini Banerjee
International Reviews in Physical Chemistry, 2018
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Solvation of the Hydroxide Anion: A Combined DFT and Molecular Dynamics Study
Emil Proynov, Dennis Salahub
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Intermolecular vibrations of (CH2)2O–HF and –DF hydrogen bonded complexes investigated by Fourier transform infrared spectroscopy and ab initio calculations
Pierre Asselin
Physical Chemistry Chemical Physics, 2010
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Characterization of C-H-0 Hydrogen Bonds on the Basis of the Charge Density
学颖 王
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A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds
Suresh CH
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Study of the water–methanol dimer with gaussian and complete basis set ab initio, and density functional theory methods
Branko Jursic
Journal of Molecular Structure: THEOCHEM, 1999
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Matrix Isolation Infrared Spectroscopy of an O-H···π Hydrogen-Bonded Complex between Formic Acid and Benzene
Pujarini Banerjee
The journal of physical chemistry. A, 2016
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Vibrational Spectra and Structure of CH 3 Cl:(H 2 O) 2 and CH 3 Cl:(D 2 O) 2 Complexes. IR Matrix Isolation and ab Initio Calculations
Nadia Dozova, Nelly Lacome
The Journal of Physical Chemistry A, 2007
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Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems
Tzonka Mineva
Theoretica Chimica Acta, 1995
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