Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices

(2011) Alexandra Ya. Freidzon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach

(2011) Sudip Chattopadhyay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling of the structure and electronic spectra of green fluorescent protein chromophore

(2011) K. B. Bravaya et al.   Russian Journal of Physical Chemistry B

A coupled-cluster approach to the many-body perturbation theory for open-shell systems

(2010) Ingvar Lindgren   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical models incorporating electron correlation

(2010) John A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab initio study of the structure, spectral, ionochromic, and fluorochromic properties of benzoazacrown-containing dyes as potential optical molecular sensors

(2010) Alexandra Y. Freidzon et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples

(2010) Hongjiang Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of oxidation on the electronic structure of the green fluorescent protein chromophore

(2010) E. Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

The low-lying states of the scandium dimer

(2010) Cristopher Camacho et al.   JOURNAL OF CHEMICAL PHYSICS

Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections

(2010) I. V. Polyakov et al.   Journal of Chemical Theory and Computation

Theoretical Analysis of the Diradical Nature of Adenosylcobalamin Cofactor−Tyrosine Complex in B12-Dependent Mutases: Inspiring PCET-Driven Enzymatic Catalysis

(2010) Pawel M. Kozlowski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Experimental and Theoretical Study of the p- and n-Doped States of Alkylsulfanyl Octithiophenes

(2010) Carlo Bruno et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photoreaction in BLUF Receptors: Proton-coupled Electron Transfer in the Flavin-Gln-Tyr System†

(2010) Anikó Udvarhelyi et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Multireference perturbation theory can predict a false ground state

(2010) Cristopher Camacho et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadiene: MS-CASPT2 study

(2009) Toshifumi Mori et al.   CHEMICAL PHYSICS LETTERS

Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives

(2009) Tomás Rocha-Rinza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling reaction routes from rhodopsin to bathorhodopsin

(2009) M. G. Khrenova et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

On the concepts of connectivity, separability, and consistency: An illustration by partitioned diagrams and numerical probing

(2008) Michael Hanrath   CHEMICAL PHYSICS

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

(2008) Luca De Vico et al.   CHEMICAL PHYSICS LETTERS

Improved virtual orbital multireference Møller–Plesset study of the ground and excited electronic states of protonated acetylene, C2H3+

(2008) Rajat K. Chaudhuri et al.   JOURNAL OF CHEMICAL PHYSICS

Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

(2008) Sudip Chattopadhyay et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller–Plesset perturbation theory

(2008) Rajat K. Chaudhuri et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules

(2008) Uttam Sinha Mahapatra et al.   JOURNAL OF CHEMICAL PHYSICS

On the computation of excited states with MCSCF methods

(2008) Mathieu Lewin   JOURNAL OF MATHEMATICAL CHEMISTRY

Modeling Photoabsorption of the asFP595 Chromophore

(2008) Ksenia B. Bravaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B