1 |
2020 |
Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO. |
--- |

2 |
2019 |
A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states. |
PECs |

3 |
2019 |
Carbon monoxide activation by atomic thorium: ground and excited state reaction pathways. |
--- |

4 |
2019 |
DFT/MRCI-R2018 study of the photophysics of the zinc(ii) tripyrrindione radical: non-Kasha emission? |
DFT |

5 |
2019 |
Electronic Structure and Bonding of the Fastidious Species CN2 and CP2: A First-Principles Study. |
--- |

6 |
2019 |
Field modified spin-orbit potential curves of IBr. Preliminary dynamical results. |
--- |

7 |
2019 |
Methane to Methanol Conversion Facilitated by Transition-Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3. |
CC, DFT, MTM |

8 |
2019 |
Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions. |
CI, PBC, RAS |

9 |
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(+). |
--- |