Computational approach towards vibrational spectroscopic detection of molecular species relevant to atmospheric chemistry and climate science: The formic acid rotamers
Ljupco Pejov
IEEE EUROCON 2017 -17th International Conference on Smart Technologies, 2017
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Vibrational spectroscopy of trans and cis deuterated formic acid (HCOOD): Anharmonic calculations and experiments in argon and neon matrices
Markku Räsänen
Journal of Molecular Spectroscopy, 2010
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Toward anharmonic computations of vibrational spectra for large molecular systems
Malgorzata Biczysko, Ivan Carnimeo, Julien Bloino
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Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C═O Stretching States of trans-Formic Acid
Jakub Kaminsky
Journal of Chemical Theory and Computation, 2010
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Unified time‐path approach to the effect of anharmonicity on the molecular vibrational spectroscopy in solution
Yoshitaka Tanimura
The Journal of Chemical Physics, 1996
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Ab initio study of the solvent effects on the electronic and vibrational properties of formic acid molecules
Duha S Ahmed
XIAMEN-CUSTIPEN WORKSHOP ON THE EQUATION OF STATE OF DENSE NEUTRON-RICH MATTER IN THE ERA OF GRAVITATIONAL WAVE ASTRONOMY
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Vibrational spectrum of the formic acid dimer in the OH stretch region. A model 3D study
Mikhail Vener
Chemical Physics Letters, 2001
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Theoretical Study of Vibrationally Averaged Dipole Moments for the Ground and Excited C═O Stretching States of trans Formic Acid
Jakub Kaminsky
Journal of Chemical Theory and Computation, 2010
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Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics
Jaime Suarez
The Journal of chemical physics, 2018
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Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings
Kenneth D. Jordan
The Journal of Chemical Physics, 2003
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Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
Kimihiko Hirao
Chemical Physics Letters, 2007
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An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
Malgorzata Biczysko, Ivan Carnimeo
The Journal of Chemical Physics, 2013
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Vibrational spectroscopy of cis- and trans-formic acid in solid argon
Markku Räsänen
Journal of Molecular Spectroscopy, 2003
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Calculation of anharmonic vibrational spectroscopy of small biological molecules
B. Brauer
PhysChemComm, 2002
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Local vibrational modes of the formic acid dimer – the strength of the double hydrogen bond
Elfi Kraka
Molecular Physics, 2013
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
Andre Peremans
Journal of Physics: Condensed Matter, 2012
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Anharmonic vibrational spectroscopy calculations for (NH3)(HF) and (NH3)(DF): fundamental, overtone, and combination transitions
Galina Chaban
Physical Chemistry Chemical Physics, 2005
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An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid
Charles Bock
Journal of Molecular Spectroscopy, 1980
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A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
Allen Clabo
Chemical Physics, 1988
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Anharmonic force fields and perturbation theory in the interpretation of vibrational spectra of polyatomic molecules
Sergey Krasnoshchekov
2008
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Vibrational spectral investigations and density functional theory study of 4-Formylbenzoic acid
MAURICIO ALCOLEA PALAFOX
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Anharmonic vibrational spectroscopy of polycyclic aromatic hydrocarbons (PAHs)
Patrick Cassam-Chenaï
The Journal of Chemical Physics
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Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra
Dr.k sambath kumar
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Theoretical Quantitative Spectroscopy: Computer Simulation of Molecular Spectra
Miguel Carvajal
NATO Security through Science Series, 2006
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Modeling, Calculating, and Analyzing Multidimensional Vibrational Spectroscopies
Yoshitaka Tanimura
Accounts of Chemical Research, 2009
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New Scheme for Extracting Molecular Dynamics from Spectra: Case Study on Vibrationally Highly Excited Acetylene
Robert W Field
Laser Chemistry, 1994
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Effects of vibrational motion on core-level spectra of prototype organic molecules
Richard Saykally
Chemical Physics Letters, 2008
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Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules
Aritri Biswas
Physical Chemistry Chemical Physics
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An ab initio study of the geometries, anharmonic force fields and fundamental vibration frequencies of cis- and trans-formic acid
Charles Bock
Journal of Molecular Spectroscopy, 1980
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