Gordon Gallup, PhD - Related publications

Affiliations: 
Psychology University of Albany 
Area:
self-awareness, evolutionary biology
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Persinger TD, Han J, Heaven MC. Electronic Spectroscopy and Photoionization of LiBe. The Journal of Physical Chemistry. A. PMID 34520195 DOI: 10.1021/acs.jpca.1c07014   
2021 Patanen M, Abid AR, Pratt ST, Kivimäki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP. Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. The Journal of Chemical Physics. 155: 054304. PMID 34364329 DOI: 10.1063/5.0058983   
2021 Förster A, Visscher L. Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules. Frontiers in Chemistry. 9: 736591. PMID 34540804 DOI: 10.3389/fchem.2021.736591   
2021 Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908   
2021 Barragán A, Robles R, Lorente N, Vitali L. Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale. PMID 34494638 DOI: 10.1039/d1nr04229g   
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066   
2021 Chen Z, Yang J. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization. The Journal of Chemical Physics. 155: 104111. PMID 34525813 DOI: 10.1063/5.0056773   
2021 David G, Irons TJP, Fouda AEA, Furness JW, Teale AM. Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches. Journal of Chemical Theory and Computation. 17: 5492-5508. PMID 34517708 DOI: 10.1021/acs.jctc.1c00236   
2021 Guerra C, Ayarde-Henríquez L, Duque-Noreña M, Cárdenas C, Pérez P, Chamorro E. On the nature of bonding in the photochemical addition of two ethylenes: C-C bond formation in the excited state? Physical Chemistry Chemical Physics : Pccp. PMID 34505860 DOI: 10.1039/d1cp03554a   
2021 Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z   
2021 Li RR, Hoffmann MR. Theoretical Calculations of the 242 nm Absorption of Propargyl Radical. The Journal of Physical Chemistry. A. PMID 34570514 DOI: 10.1021/acs.jpca.1c05672   
2021 Lozano AI, Costa F, Ren X, Dorn A, Álvarez L, Blanco F, Limão-Vieira P, García G. Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact. International Journal of Molecular Sciences. 22. PMID 33925653 DOI: 10.3390/ijms22094601   
2021 Saalbach L, Kotsina N, Crane SW, Paterson MJ, Townsend D. Ultraviolet Excitation Dynamics of Nitrobenzenes. The Journal of Physical Chemistry. A. PMID 34379417 DOI: 10.1021/acs.jpca.1c04893   
2021 Kunze L, Hansen A, Grimme S, Mewes JM. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. The Journal of Physical Chemistry Letters. 12: 8470-8480. PMID 34449230 DOI: 10.1021/acs.jpclett.1c02299   
2021 Marshburn RD, Ashley DC, Curtin GM, Sultana N, Liu C, Vinueza NR, Ison EA, Jakubikova E. Are all charge-transfer parameters created equally? A study of functional dependence and excited-state charge-transfer quantification across two dye families. Physical Chemistry Chemical Physics : Pccp. PMID 34505848 DOI: 10.1039/d1cp03383b   
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 Williams AE, Hammer NI, Tschumper GS. Relative energetics of CHCHO, CHCHOH, and CHCHOH radical products from ethanol dehydrogenation. The Journal of Chemical Physics. 155: 114306. PMID 34551536 DOI: 10.1063/5.0062809   
2021 Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556   
2021 Simons J. Analysis of Stabilization and Extrapolation Methods for Determining Energies and Lifetimes of Metastable Electronic States. The Journal of Physical Chemistry. A. PMID 34428376 DOI: 10.1021/acs.jpca.1c03920   
2021 Wang H, Guan Q, Wang X. Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer. Journal of Molecular Modeling. 27: 289. PMID 34536143 DOI: 10.1007/s00894-021-04900-3   
2021 Khan IM, Islam M, Shakya S, Alam N, Imtiaz S, Islam MR. Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor). Journal of Biomolecular Structure & Dynamics. 1-15. PMID 34473009 DOI: 10.1080/07391102.2021.1969280   
2021 Zhang D, Truhlar DG. Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix. Journal of Chemical Theory and Computation. PMID 34464113 DOI: 10.1021/acs.jctc.1c00679   
2021 Bhattacharya D, Shamasundar KR, Emmanouilidou A. Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes. The Journal of Physical Chemistry. A. PMID 34477371 DOI: 10.1021/acs.jpca.1c04613   
2021 Wang F, Sun X, Zan J, Li M, Liu Y, Chen J. Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120344. PMID 34481145 DOI: 10.1016/j.saa.2021.120344   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268   
2021 Liu Q, Liu L, An F, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF. The Journal of Chemical Physics. 155: 084302. PMID 34470366 DOI: 10.1063/5.0061291   
2021 Zhang WJ, Demireva M, Kim J, de Jong WA, Armentrout PB. Reactions of U with H, D, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory. The Journal of Physical Chemistry. A. PMID 34473518 DOI: 10.1021/acs.jpca.1c05409   
2021 Hwang D, Schlenker CW. Photochemistry of carbon nitrides and heptazine derivatives. Chemical Communications (Cambridge, England). 57: 9330-9353. PMID 34528956 DOI: 10.1039/d1cc02745j   
2021 Kawaguchi T, Kitagawa K, Toyota K, Kozaki M, Okada K, Nakashima N, Yatsuhashi T. Smallest Organic Tetracation in the Gas Phase: Stability of Multiply Charged Diiodoacetylene Produced in Intense Femtosecond Laser Fields. The Journal of Physical Chemistry. A. 125: 8014-8024. PMID 34491746 DOI: 10.1021/acs.jpca.1c06390   
2021 Singh R, Pal S. (e,2e) Partial Ionization Cross Sections for -Butane. The Journal of Physical Chemistry. A. PMID 34553590 DOI: 10.1021/acs.jpca.1c06237   
2021 DiRisio RJ, Finney JM, Dzugan LC, Madison LR, McCoy AB. Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of HO and HO. The Journal of Physical Chemistry. A. 125: 7185-7197. PMID 34433268 DOI: 10.1021/acs.jpca.1c05025   
2021 Pooventhiran T, Marondedze EF, Govender PP, Bhattacharyya U, Rao DJ, Aazam ES, Kuthanapillil JM, E TJ, Thomas R. Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics. Journal of Molecular Modeling. 27: 276. PMID 34480634 DOI: 10.1007/s00894-021-04885-z   
2021 König G, Ries B, Hünenberger PH, Riniker S. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation. PMID 34476947 DOI: 10.1021/acs.jctc.1c00418   
2021 Bary G, Ghani L, Jamil MI, Arslan M, Ahmed W, Ahmad A, Sajid M, Ahmad R, Huang D. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory. Scientific Reports. 11: 19683. PMID 34608168 DOI: 10.1038/s41598-021-97662-0   
2021 Ma H, Wang L, Wan L, Li J, Qin X, Liu J, Hu W, Lin L, Yang C, Yang J. Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis Set. The Journal of Physical Chemistry. A. PMID 34428038 DOI: 10.1021/acs.jpca.1c03762   
2021 Hossain MD, Borman T, Oses C, Esters M, Toher C, Feng L, Kumar A, Fahrenholtz WG, Curtarolo S, Brenner D, LeBeau JM, Maria JP. Entropy Landscaping of High-Entropy Carbides. Advanced Materials (Deerfield Beach, Fla.). e2102904. PMID 34476849 DOI: 10.1002/adma.202102904   
2021 Pysanenko A, Grygoryeva K, Kočišek J, Kumar T P R, Fedor J, Ončák M, Fárník M. Stability of pyruvic acid clusters upon slow electron attachment. Physical Chemistry Chemical Physics : Pccp. 23: 4317-4325. PMID 33587076 DOI: 10.1039/d0cp06464e   
2021 Kennedy IR, Hodzic M. Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties. Entropy (Basel, Switzerland). 23. PMID 34441196 DOI: 10.3390/e23081056   
2021 Freixas VM, Wilhelm P, Nelson T, Hinderer F, Höger S, Tretiak S, Lupton JM, Fernandez-Alberti S. Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw. The Journal of Physical Chemistry. A. PMID 34542292 DOI: 10.1021/acs.jpca.1c06332   
2021 Zhanserkeev AA, Talbot JJ, Steele RP. Adiabatic Molecular Orbital Tracking in Molecular Dynamics. Journal of Chemical Theory and Computation. 17: 4675-4685. PMID 34323487 DOI: 10.1021/acs.jctc.1c00553   
2021 Li H, Wang X, Yuan K, Lv L, Li Z. Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-]imidazole-anthraquinone in the solid state. Physical Chemistry Chemical Physics : Pccp. PMID 34474457 DOI: 10.1039/d1cp00578b   
2021 Stokes PW, White RD, Campbell L, Brunger MJ. Toward a complete and comprehensive cross section database for electron scattering from NO using machine learning. The Journal of Chemical Physics. 155: 084305. PMID 34470353 DOI: 10.1063/5.0064376   
2021 Smith BA, Vogiatzis KD. σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements. The Journal of Physical Chemistry. A. PMID 34477393 DOI: 10.1021/acs.jpca.1c05956   
2021 Knapen S, Kozaczuk J, Lin T. Migdal Effect in Semiconductors. Physical Review Letters. 127: 081805. PMID 34477426 DOI: 10.1103/PhysRevLett.127.081805   
2021 Fredon A, Groenenboom GC, Cuppen HM. Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition. Acs Earth & Space Chemistry. 5: 2032-2041. PMID 34476319 DOI: 10.1021/acsearthspacechem.1c00116   
2021 Castro PJ, Reguero M. The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies. Physical Chemistry Chemical Physics : Pccp. 23: 17453-17465. PMID 34355231 DOI: 10.1039/d1cp01692j   
2021 Freitag L, Lindenbauer L, Oppel M, González L. A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34495578 DOI: 10.1002/cphc.202100549   
2021 Bhattacharyya D, Zhang Y, Elles CG, Bradforth SE. Electronic Structure of Liquid Alkanes: A Representative Case of Liquid Hexanes and Cyclohexane Studied Using Polarization-Dependent Two-Photon Absorption Spectroscopy. The Journal of Physical Chemistry. A. PMID 34478284 DOI: 10.1021/acs.jpca.1c06230   
2021 Liu S, Zhou X, Chen Y, Liu Y, Yu S, Takahashi K, Ding H, Ding Z, Yang X, Dong W. Experimental and Computational Studies of Criegee Intermediate -CHCHOO Reaction with Hydrogen Chloride. The Journal of Physical Chemistry. A. PMID 34558283 DOI: 10.1021/acs.jpca.1c05578