Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics

(2016) Martin Thomas et al.   Journal of Physical Chemistry Letters

Rhodium(II)-Catalyzed Enantioselective Synthesis of Troponoids

(2015) Sandip Murarka et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stereochemical Communication within a Chiral Ion Pair Catalyst

(2015) Christian Merten et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes

(2015) Federica Agostini et al.   ANNALEN DER PHYSIK

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

(2015) Arne Scherrer et al.   JOURNAL OF CHEMICAL PHYSICS

Classical nuclear motion coupled to electronic non-adiabatic transitions

(2014) Federica Agostini et al.   JOURNAL OF CHEMICAL PHYSICS

Chirality Transfer in a Methyl Lactate-Ammonia Complex Observed by Matrix-Isolation Vibrational Circular Dichroism Spectroscopy

(2013) Christian Merten et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conformational change of a chiral Schiff base Ni(ii) complex with a binaphthyl moiety: application of vibrational circular dichroism spectroscopy

(2013) Hisako Sato et al.   DALTON TRANSACTIONS

Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

(2013) A. Scherrer et al.   Journal of Chemical Theory and Computation

Stereochemistry of the Tadalafil Diastereoisomers: A Critical Assessment of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotatory Dispersion

(2013) Shi Qiu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide

(2013) Christian Merten et al.   Journal of Physical Chemistry Letters

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction

(2012) Ali Abedi et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water

(2012) Matthias Heyden et al.   Journal of Physical Chemistry Letters

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

(2012) Chiara Cappelli et al.   Journal of Physical Chemistry Letters

VCD to determine absolute configuration of natural product molecules: secolignans from Peperomia blanda

(2012) Lidiane G. Felippe et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Vibrational Circular Dichroism versus Optical Rotation Dispersion and Electronic Circular Dichroism for diastereomers: the stereochemistry of 3-(1′-hydroxyethyl)-1-(3′-phenylpropanoyl)-azetidin-2-one

(2012) Ewoud De Gussem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

(2011) Daniele Bovi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational circular dichroism

(2011) Gábor Magyarfalvi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Infrared Optical Activity: Electric Field Approaches in Time Domain

(2010) Hanju Rhee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electrical polarization and orbital magnetization: the modern theories

(2010) Raffaele Resta   JOURNAL OF PHYSICS-CONDENSED MATTER

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

Dissecting the THz spectrum of liquid water from first principles via correlations in time and space

(2010) M. Heyden et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: Quantum mechanical/molecular mechanical molecular dynamics simulations

(2009) Seongeun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond spectral interferometry of optical activity: Theory

(2008) Hanju Rhee et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies

(2008) Martin Losada et al.   JOURNAL OF PHYSICAL CHEMISTRY A