Coordination and Spin States in Fe+(C2H2)n Complexes Studied with Selected-Ion Infrared Spectroscopy

Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

(2022) Gautam D. Stroscio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cyclotrimerization of Acetylene on Clusters Con+/Fen+/Nin+(n = 1–16)

(2021) Wen Gan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cyclotrimerization of Acetylene under Thermal Conditions: Gas-Phase Kinetics of V+ and Fe+ + C2H2

(2021) David C. McDonald et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectroscopy of Zn(Acetylene)n+ Complexes: Ligand Activation and Nascent Polymerization

(2020) Joshua H. Marks et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

(2020) Dayou Zhang et al.   Journal of Chemical Theory and Computation

Coordination and Solvation in Gas-Phase Ag+(C2H2)n Complexes Studied with Selected-Ion Infrared Spectroscopy

(2020) Antonio D. Brathwaite et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cyclotrimerization of Acetylene in Gas Phase V+(C2H2)n Complexes: Detection of Intermediates and Products with Infrared Spectroscopy

(2019) Joshua H. Marks et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mononuclear Fe(I) and Fe(II) Acetylene Adducts and Their Reductive Protonation to Terminal Fe(IV) and Fe(V) Carbynes

(2019) Cooper Citek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

(2018) Klaus A. Moltved et al.   Journal of Chemical Theory and Computation

Infrared spectroscopy of coordination and solvation in Cu+(C2H4)n (n = 1–9) complexes

(2018) Joshua H. Marks et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes

(2017) Pragya Verma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Infrared Spectroscopy of Au(Acetylene)n + Complexes in the Gas Phase

(2017) Timothy B. Ward et al.   TOPICS IN CATALYSIS

Ménage-à-trois: single-atom catalysis, mass spectrometry, and computational chemistry

(2017) Helmut Schwarz   Catalysis Science & Technology

Spinning around in Transition-Metal Chemistry

(2016) Marcel Swart et al.   ACCOUNTS OF CHEMICAL RESEARCH

Cationic Noncovalent Interactions: Energetics and Periodic Trends

(2016) M. T. Rodgers et al.   CHEMICAL REVIEWS

La-Activated Bicyclo-oligomerization of Acetylene to Naphthalene

(2016) Dilrukshi Hewage et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Astro-organometallics of Fe, Co, Ni: Stability, IR fingerprints and possible locations

(2016) Marco Fioroni   Computational and Theoretical Chemistry

Cation−π and CH−π Interactions in the Coordination and Solvation of Cu+(acetylene)n Complexes

(2015) Antonio D. Brathwaite et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational spectroscopy and theory of Fe2+(CH4)n (n = 1–3)

(2015) Muhammad Affawn Ashraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic Reactions of Acetylene: A Feedstock for the Chemical Industry Revisited

(2013) Ioan-Teodor Trotuş et al.   CHEMICAL REVIEWS

Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes

(2013) Suranjan Shil et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Ligands, Cluster Size, and Charge State in Gas-Phase Catalysis: A Happy Marriage of Experimental and Computational Studies

(2012) Maria Schlangen et al.   CATALYSIS LETTERS

Invited Review Article: Laser vaporization cluster sources

(2012) Michael A. Duncan   REVIEW OF SCIENTIFIC INSTRUMENTS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Metal acetylene cluster ions M+(C2H2)n as model reactors for studying reactivity of laser-generated transition metal cations

(2010) Pramod Sharma et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Vibrational Spectroscopy and Theory of Fe+(CH4)n(n= 1−4)†

(2010) Murat Citir et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Ion Mobility of Ground and Excited States of Laser-Generated Transition Metal Cations

(2008) Yehia Ibrahim et al.   JOURNAL OF PHYSICAL CHEMISTRY A