Revisiting the ‘cis-effect’ in 1,2-difluoro derivatives of ethylene and diazene usingab initiomultireference methods

Anharmonic Vibrational Analysis of the Gas-Phase Infrared Spectrum of 1,1-Difluoroethylene Using the Operator Van Vleck Canonical Perturbation Theory

(2013) Sergey V. Krasnoshchekov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thecis-effect using the topology of the electronic charge density

(2012) Samantha Jenkins et al.   MOLECULAR PHYSICS

State-specific multireference coupled-cluster theory

(2012) Andreas Köhn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Superior performance of Mukherjee’s state-specific multi-reference coupled-cluster theory at the singles and doubles truncation scheme with localized active orbitals

(2011) Sanghamitra Das et al.   CHEMICAL PHYSICS

Ab Initio Coupled Cluster Determination of the Heats of Formation of C2H2F2, C2F2, and C2F4

(2011) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Application of the uncoupled state-specific multireference coupled cluster method to a weakly bonded system: exploring the ground state Be2

(2011) Uttam Sinha Mahapatra et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states

(2010) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz

(2010) Sanghamitra Das et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectra of12CF2═12CH2and12CF2═13CH2, Quantum-Chemical Calculations of Anharmonicity, and Analyses of Resonances

(2010) Donald C. McKean et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectra of CF2═CHD and CF2═CD2: Scaled Quantum-Chemical Force Fields and an Equilibrium Structure for 1,1-Difluoroethylene

(2010) Donald C. McKean et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Coupled Cluster Determination of the Equilibrium Structures ofcis- andtrans-1,2-Difluoroethylene and 1,1-Difluoroethylene

(2010) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals

(2010) Toru Saito et al.   MOLECULAR PHYSICS

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods

(2009) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic gradients for the state-specific multireference coupled cluster singles and doubles model

(2009) Eric Prochnow et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Energy decomposition analysis of cis and trans isomers of 1,2-dihaloethylenes and 2-butene

(2009) Zenaida Sobral Mourão et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach

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

Multireference state-specific Mukherjee’s coupled cluster method with noniterative triexcitations

(2008) Kiran Bhaskaran-Nair et al.   JOURNAL OF CHEMICAL PHYSICS

The Importance of Lone Pair Delocalizations: Theoretical Investigations on the Stability ofcisandtransIsomers in 1,2-Halodiazenes

(2008) Takashi Yamamoto et al.   JOURNAL OF ORGANIC CHEMISTRY

Capture of hydroxymethylene and its fast disappearance through tunnelling

(2008) Peter R. Schreiner et al.   NATURE