Related references
Note: Only part of the references are listed.TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
Sree Ganesh Balasubramani et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
R. Faber et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents
Subhajyoti Chaudhuri et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution
Sarah Karbalaei Khani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD
Atanu Acharya et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis
Yuezhi Mao et al.
CHEMICAL SCIENCE (2018)
Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons
Jakub Kaminsky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids
Tobias Fahleson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra
Fabrizio Santoro et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Turbomole
Filipp Furche et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
The Dalton quantum chemistry program system
Kestutis Aidas et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Ultrafast Solvent-Assisted Electronic Level Crossing in 1-Naphthol
Fabrizio Messina et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Accurate Theoretical Description of the 1La and 1Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation
Mykhaylo Krykunov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media
Dequan Xiao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Theoretical and Experimental Studies on Circular Dichroism of Carbo[n]helicenes
Yoshito Nakai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Ab initio calculation of magnetic circular dichroism
Thomas Kjaergaard et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
Ryan M. Richard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
Bryan M. Wong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Substituent effect on local aromaticity in mono and di-substituted heterocyclic analogs of naphthalene
Afshan Mohajeri et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2010)
Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories
Thomas Kjaergaard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
An IEF-PCM study of solvent effects on the Faraday B term of MCD
Harald Solheim et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Sigma- and Pi-electron delocalization: Focus on substituent effects
TM Krygowski et al.
CHEMICAL REVIEWS (2005)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons
M Parac et al.
CHEMICAL PHYSICS (2003)
Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems
S Grimme et al.
CHEMPHYSCHEM (2003)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Gauge-origin independent magneto-optical activity within coupled cluster response theory
S Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2000)