Computational Strategies for Spectroscopy
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book
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October 2011 |
Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties
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journal
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January 2007 |
Anharmonic molecular force fields: Anharmonic molecular force fields
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journal
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July 2011 |
Nuclear Corrections to Electronic Expectation Values: Zero‐Point Vibrational Effects in the Water Molecule
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journal
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September 1968 |
Effects of anharmonic vibrations on molecular properties
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journal
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September 1987 |
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
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journal
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February 2000 |
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
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journal
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January 2012 |
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach
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journal
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May 2013 |
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol
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journal
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May 2014 |
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine: DEVELOPMENT OF A VIRTUAL SPECTROMETER
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journal
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July 2013 |
The virtual multifrequency spectrometer: a new paradigm for spectroscopy: A new paradigm for spectroscopy
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journal
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January 2016 |
The Vibration-Rotation Energies of Molecules
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journal
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April 1951 |
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
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journal
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July 1988 |
Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide
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journal
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May 1989 |
A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Linear polyatomic molecules
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journal
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September 1990 |
Anharmonic corrections to vibrational transition intensities
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journal
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July 1990 |
Anharmonic force fields from density functional theory
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journal
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July 1997 |
Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra
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journal
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March 2012 |
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
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journal
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February 2012 |
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
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journal
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November 2015 |
Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation
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journal
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July 2011 |
Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
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journal
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November 2011 |
Ab Initio Transient Vibrational Spectral Analysis
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journal
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October 2016 |
Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrazine
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journal
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September 1998 |
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
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journal
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February 2009 |
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
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journal
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March 2010 |
Density functional calculations of the vibronic structure of electronic absorption spectra
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journal
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February 2004 |
The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange
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journal
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November 2004 |
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
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journal
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January 2012 |
First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
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journal
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July 2014 |
Generalization of analytic energy third derivatives for the RHF closed‐shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants
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journal
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November 1986 |
Higher analytic derivatives. I. A new implementation for the third derivative of theSCF energy
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journal
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August 1991 |
Higher analytic derivatives. II. The fourth derivative of self‐consistent‐field energy
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journal
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November 1991 |
A general, recursive, and open-ended response code
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journal
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February 2014 |
Analytic cubic and quartic force fields using density-functional theory
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journal
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January 2014 |
A VPT2 Route to Near-Infrared Spectroscopy: The Role of Mechanical and Electrical Anharmonicity
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journal
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December 2014 |
Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
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journal
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July 2016 |
A different approach for calculating Franck–Condon factors including anharmonicity
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journal
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January 2004 |
Calculation of Franck–Condon factors including anharmonicity: Simulation of the C2H4+X̃B3u2←C2H4X̃Ag1 band in the photoelectron spectrum of ethylene
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journal
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May 2005 |
Anharmonic vibrational properties by a fully automated second-order perturbative approach
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journal
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January 2005 |
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
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journal
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March 2012 |
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
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journal
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June 2008 |
A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects
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journal
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November 2013 |
Die PAGETsche Knochenkrankheit
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book
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January 1937 |
Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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journal
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May 1992 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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journal
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January 1993 |
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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journal
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January 1975 |
Infrared Absorption Spectroscopy of the Phenyl Radical
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journal
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January 1996 |
The Infrared Spectrum of the Matrix-Isolated Phenyl Radical
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journal
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March 2001 |
A study of the phenyl radical by vacuum ultraviolet photoelectron spectroscopy
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journal
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July 1987 |
Electronic absorption spectrum of phenyl radical
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journal
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March 1999 |
Ab initio study of excited electronic states and vibronic spectra of phenyl radical
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journal
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August 2002 |
First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical
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journal
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March 2009 |
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects
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journal
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August 2013 |
Electronic and Infrared Spectroscopy of Anthranilic Acid in a Supersonic Jet
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journal
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May 2003 |
Intramolecular Hydrogen Bonding in the S 1 (ππ*) Excited State of Anthranilic Acid and Salicylic Acid: TDDFT Calculation of Excited-State Geometries and Infrared Spectra
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journal
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November 2004 |
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
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journal
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August 2013 |
The rotational spectra, electric dipole moments and molecular structures of anisole and benzaldehyde
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journal
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January 2005 |
The vibrational spectrum of anisole
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journal
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January 1983 |
Transferable valence force fields for substituted benzenes
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journal
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March 1994 |
The 275-nm absorption system of anisole
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journal
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January 1985 |
Spectroscopy and relaxation dynamics of photoexcited anisole and anisole-d3 molecules in a supersonic jet
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journal
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February 2005 |
The absorption spectra of anisole-h8, anisole-d3 and anisole-d8. The assignment of fundamental vibrations in the S 0 and the S 1 states
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journal
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January 2006 |
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
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journal
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January 2010 |
Isotopomeric Conformational Change in Anisole-Water
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journal
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January 2005 |
Pure Rotational Spectrum and Model Calculations of Anisole−Ammonia
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journal
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May 2009 |
Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex
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journal
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September 2011 |
Identification and treatment of internal rotation in normal mode vibrational analysis
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journal
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February 1998 |
The highly anharmonic BH5 potential energy surface characterized in the ab initio limit
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journal
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March 2005 |
Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model
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journal
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January 2013 |
Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics
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journal
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May 2014 |
Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach
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journal
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June 2015 |
General formulation of vibronic spectroscopy in internal coordinates
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journal
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February 2016 |
Including Anharmonicity in the Calculation of Rate Constants. 1. The HCN/HNC Isomerization Reaction †
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journal
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January 2006 |
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory
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journal
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November 2016 |