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Abbreviation : MRCI
Long Form : multireference configuration interaction
No. Year Title Co-occurring Abbreviation
2020 Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO. ---
2019 A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states. PECs
2019 Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways. ---
2019 DFT/MRCI-R2018 study of the photophysics of the zinc(ii) tripyrrindione radical: non-Kasha emission? DFT
2019 Electronic Structure and Bonding of the Fastidious Species CN2 and CP2: A First-Principles Study. ---
2019 Field modified spin-orbit potential curves of IBr. Preliminary dynamical results. ---
2019 Methane to Methanol Conversion Facilitated by Transition-Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3. CC, DFT, MTM
2019 Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions. CI, PBC, RAS
2019 Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces. beta, PECs, PESs
10  2019 Spectroscopy of YO from first principles. SI-SO
11  2019 Structure-Emission Property Relationships in Cyclometalated Pt(II) beta-Diketonate Complexes. DFT, LC, MC, MLCT, NHC, SOC
12  2019 The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI. CVS, DFT, XAS
13  2019 Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl. PES, SO
14  2019 Zero-Field Splitting Parameters from Four-Component Relativistic Methods. SI-SO
15  2018 Ab Initio Potential Energy Surfaces of C3 Collision with Proton and Quantum Dynamics of Rotational Transition. aug-cc-pVQZ
16  2018 Atomic versus molecular Auger decay in CH2Cl2 and CD2Cl2 molecules. MCSCF
17  2018 Computational Study of the Isomerization Reactions of Borirane. ---
18  2018 Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory. CASSCF
19  2018 High Accuracy ab Initio Calculations of Rotational-Vibrational Levels of the HCN/HNC System. BODC, PES
20  2018 Mechanistic study of the photoexcitation, photoconversion, and photodissociation of CS2. ---
21  2018 Spin States and Other Ligand-Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects. ---
22  2017 A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O. PES, PIP-NN
23  2017 Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr. AE, CBS, FPD, IPs, X2C
24  2017 Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories. IPEA, MR, MS
25  2017 Excitation Energies of UO22+, NUO+, and NUN Based on Equation-of-Motion Coupled-Cluster Theory with Spin-Orbit Coupling. EOM-CCSD, IHFSCC, SOC
26  2017 Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions. DFT
27  2017 Experimental and theoretical investigation of the vibrational band structure of the 1 Piu5-1 Pig5 high-spin system of C2. ---
28  2017 First-Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides. XANES, XMCD
29  2017 Fragmentation of Valence and Core-Shell (Cl 2p) Excited C2Cl4 Molecule. MCSCF
30  2017 Ground State Properties of the Polar Alkali-Metal-Ytterbium and Alkaline-Earth-Metal-Ytterbium Molecules: A Comparative Study. PDMs, PECs
31  2017 How Does the Central Atom Substitution Impact the Properties of a Criegee Intermediate? Insights from Multireference Calculations. CASSCF
32  2017 Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. ---
33  2017 Potential energy and dipole moment surfaces of the triplet states of the O2(X3Sigmag-) - O2(X3Sigmag-,a1Deltag,b1Sigmag+) complex. CASSCF
34  2016 Adaptive time steps in trajectory surface hopping simulations. TSH
35  2016 Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule. APEFs, PECs
36  2016 Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis. CASSCF, DFT
37  2016 Comparison of fully internally and strongly contracted multireference configuration interaction procedures. FIC, MR, PC-MRCI, SC
38  2016 Energetic Diagrams and Structural Properties of Monohaloacetylenes HC≡CX (X = F, Cl, Br). ---
39  2016 Extensive ab initio study of the electronic states of BSe radical including spin-orbit coupling. FCs, SOC, TDMs
40  2016 Global triplet potential energy surfaces for the N2(X(1)Sigma) + O((3)P) → NO(X(2)Pi) + N((4)S) reaction. DSEC, PESs
41  2016 Kinetic Energy Release of the Singly and Doubly Charged Methylene Chloride Molecule: The Role of Fast Dissociation. KERD, MCSCF, TOF
42  2016 Low-Lying Electronic States of CuAu. BP, DKH, SO
43  2016 Prediction of neutral noble gas insertion compounds with heavier pnictides: FNgY (Ng = Kr and Xe; Y = As, Sb and Bi). AIM, DFT
44  2016 Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. ---
45  2016 Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH. CBS
46  2015 Ab initio study on the low-lying excited states of gas-phase PH(+) cation including spin-orbit coupling. PECs, SOC, TDMs
47  2015 Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization. DMRG, LFP
48  2015 Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the pisigma* State. CT, LE
49  2015 Laser cooling of BH and GaF: insights from an ab initio study. ---
50  2015 Prediction of a neutral noble gas compound in the triplet state. DFT
51  2015 Spectroscopic and theoretical studies of the low-lying states of BaO(+). ---
52  2015 The ab initio study of laser cooling of BBr and BCl. PDMs, TDMs
53  2015 Theoretical Characterisation of Phosphinyl Radicals and Their Magnetic Properties: g Matrix. ---
54  2015 Towards an understanding of the singlet-triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations. PD-PES
55  2015 What a difference a decade has not made: the murky electronic structure of iron monocyanide (FeCN) and iron monoisocyanide (FeNC). CCSDTQ
56  2014 A fixed-node diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical. CAS, DMC
57  2014 Ab initio potential energy curves for the ground and low-lying excited states of OH and OH(-) and a study of rotational fine structure in photodetachment. ---
58  2014 Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional. MRACPF
59  2014 MRCI study on potential energy curves and spectroscopic properties of HF molecule. DM, HF, TDM
60  2014 New schemes for internally contracted multi-reference configuration interaction. DRT
61  2014 Potential energy curves for the ground and low-lying excited states of CuAg. ---
62  2014 Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory. DMRG, O-O
63  2014 Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons. BDEs, PESs
64  2014 The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One. BS, CASSCF, DDCI, MBQDM
65  2013 A multireference configuration interaction study of CuB and CuAl molecular constants and photoionization spectra. ---
66  2013 Ab initio potential energy curves for the ground and low lying excited states of NH(-) and the effect of (2)Sigma() states on Lamda-doubling of the ground state X(2)Pi. ---
67  2013 Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4F- photodetachment. PESs
68  2013 First principles exploration of NiO and its ions NiO+ and NiO-. ---
69  2013 Force-field calculation and geometry of the HOOO radical. ---
70  2013 Global analytical potential energy surface for the electronic ground state of NH3 from high level ab initio calculations. CBS, eq, inv
71  2013 High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+). CBS, CCSDTQ, CoC, CV, IE
72  2013 High-multiplicity natural orbitals in multireference configuration interaction for excited state potential energy surfaces. CASSCF
73  2013 Isomers and electronic states of Ni2O2H2 and evaluation of the effect of charge on the electronic properties and reactivity of Ni2O2. CASSCF
74  2013 Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Sigma+) + OH(X̃2Pi) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O. ---
75  2013 Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function. DMRG, DMRG-MRCI, RDM
76  2013 Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment. BLA, QM/MM
77  2013 On the structure of Si(100) surface: importance of higher order correlations for buckled dimer. DHDF, MRACPF, MRAQCC
78  2013 Photodissociation of ClNO in the 2 1A' state: computational and experimental NO product state distributions. REMPI
79  2013 Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method. ---
80  2013 Spectroscopy of cold LiCa molecules formed on helium nanodroplets. LIF, PECs, REMPI-TOF
81  2013 Spin-orbit and relativistic all-electron potential energy curves for the ground and low-lying excited states of AgAu. ---
82  2013 Theoretical studies of potential energy surface and bound states of the strongly bound He(1S)-BeO (1Sigma+) complex. SAPT
83  2012 Ab initio calculations of the lowest electronic states in the CuNO system. MCSCF
84  2012 An ab initio investigation of fluorobromo carbene. PES
85  2012 Approximately size extensive local Multireference Singles and Doubles Configuration Interaction. CD, MRACPF
86  2012 Cyclic and linear NiO2: a multireference configuration interaction study. MCSCF
87  2012 Electronic excitations in long polyenes revisited. PH, PPP
88  2012 Electronic spectrum of 17 electronic states of BN molecule: a theoretical study. CASSCF, PECs
89  2012 First principles study of cobalt hydride, CoH, and its ions CoH+ and CoH-. ---
90  2012 High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States. CASSCF, HMNO
91  2012 Investigation of spectroscopic properties and spin-orbit splitting in the XPi and APi electronic states of the SO ⁺cation. PECs
92  2012 MRCI study on electronic spectrum of 13 electronic states of SiP molecule. CASSCF, PECs, SO
93  2012 MRCI study on the spectroscopic parameters and molecular constants of the X1Sigma+, a3Sigma+, A1Pi and C1Sigma- electronic states of the SiO molecule. CASSCF, PECs
94  2012 Size, adsorption site, and spin effects in the reaction of Al clusters with water molecules: Al17 and Al28 as examples. ---
95  2012 Spectroscopic parameter and molecular constant investigations on low-lying states of BeF radical. CASSCF, PECs
96  2012 Ultracold fluorine production via Doppler cooled BeF. ---
97  2011 3,5-Bis(ethynyl)pyridine and 2,6-bis(ethynyl)pyridine spanning two Fe(Cp*)(dppe) units: role of the nitrogen atom on the electronic and magnetic couplings. DFT, EPR, IR, NIR, SQUID
98  2011 A new internally contracted multi-reference configuration interaction method. ---
99  2011 Electronic states and spin-forbidden cooling transitions of AlH and AlF. ---
100  2011 MRCI investigation of different isomers of Ni2O2H2(+). ---