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Photodissociation of N2O: I. Ab initio potential energy surfaces for the low-lying electronic states X 1A', 21A', and 11A''

1995-1999Journal Article
A. Brown, P. Jimeno, and G.G. Balint-Kurti
J. Phys. Chem. A 103, 11089-11095 (1999).
Publication year: 1999

Theoretical study of the collision-induced double transition CO2(v3=1) + N2(v1=1) <-- CO2(v3=0) + N2(v1=0) at 296K

2000-2004Journal Article
A. Brown, R.H. Tipping, and B. Mate
J. Mol. Spec. 204, 153-158 (2000).
Publication year: 2000

Ultraviolet photodissociation of HCl in selected rovibrational states: Experiment and theory

2000-2004Journal Article
P.M. Regan, D. Ascenzi, A. Brown, G.G. Balint-Kurti, and A.J. Orr-Ewing
J. Chem. Phys. 112, 10259-10268 (2000).
Publication year: 2000

Collision-induced absorption in dipolar molecule-homonuclear diatomic pairs

2000-2004Conference Proceedings
A. Brown and R.H. Tipping
in Proceedings of the 15th International Conference on Spectral Line Shapes, edited by J. Seidel (AIP, New York, 2001), Vol. 11, 436-438.
Publication year: 2001

Collision-induced absorption in the a1Dg<-- X3Sg- transition in O2-CO2, O2-N2, and O2-H2O mixtures

2000-2004Journal Article
R.H. Tipping, A. Brown, Q. Ma, and C. Boulet
J. Mol. Spec.. 209, 88-91 (2001).
Publication year: 2001

Collision-induced absorption in the n2 fundamental band of CH4: I. Determination of the quadrupole transition moment

2000-2004Journal Article
R.H. Tipping, A. Brown, Q. Ma, J.-M. Hartmann, C. Boulet, and J. Lievin
J. Chem. Phys. 115, 8852-8857 (2001).
Publication year: 2001

Continuum state spectroscopy: A high resolution ion imaging study of IBr photolysis in the wavelength range 440-685 nm

2000-2004Journal Article
E. Wrede, S. Laubach, S. Schulenburg, A. Brown, E.R. Wouters, A.J. Orr-Ewing, and M.N.R. Ashfold
J. Chem. Phys. 114, 2629-2646 (2001).
Publication year: 2001

Photodissociation of DOBr - Time-dependent wavepacket calculations

2000-2004Journal Article
A. Brown, G.G. Balint-Kurti, and L. Füsti-Molnár
Phys. Chem. Chem. Phys. 3, 3973-3980 (2001).
Publication year: 2001

Photodissociation of HOBr. II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV bands

2000-2004Journal Article
G.G. Balint-Kurti, L. Füsti-Molnár, and A. Brown
Phys. Chem. Chem. Phys. 3, 702-710 (2001).
Publication year: 2001

Theoretical study of the collision-induced double transitions in CO2-X2 (X2 = H2, N2, and O2) pairs

2000-2004Journal Article
A. Brown and R.H. Tipping
J. Mol. Spec. 205, 319-322 (2001).
Publication year: 2001

Time-dependent theory of photodissociation and non-adiabatic processes

2000-2004Book Chapters
G.G. Balint-Kurti and A. Brown
in Time-dependent Quantum Dynamics, edited by S.C. Althorpe, P. Soldan, and G.G. Balint-Kurti (CCP6, Daresbury, 2001), 83-88.
Publication year: 2001

Absolute laser carrier phase effects in the two-color excitation of dipolar molecules

2000-2004Journal Article
A. Brown, W.J. Meath, and A.E. Kondo
Phys. Rev. A 65, 060702(R) (2002).
Publication year: 2002

Collision-induced absorption in the n2 fundamental band of CH4: II. Dependence on the perturber gas

2000-2004Journal Article
J.-M. Hartmann, C. Brodbeck, P.-M. Flaud, R.H. Tipping, A. Brown, Q. Ma, and J. Lievin
J. Chem. Phys. 116, 123-127 (2002).
Publication year: 2002

Two-color pulsed-laser phase control in dipolar molecules: Rotating-wave approximation versus exact results

2000-2004Journal Article
A. Brown, W.J. Meath, and P. Tran
Phys. Rev. A 65, 063401 (2002).
Publication year: 2002

Vector correlations and alignment parameters in the photodissociation of HF and DF

2000-2004Journal Article
G.G. Balint-Kurti, A.J. Orr-Ewing, J.A. Beswick, A. Brown, and O.S. Vasyutinskii
J. Chem. Phys. 116, 10760-10771 (2002).
Publication year: 2002

Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface

2000-2004Journal Article
A. Brown, B.J. Braams, K. Christoffel, Z.Jin, and J.M. Bowman
J. Chem. Phys. 119, 8790-8793 (2003).
Publication year: 2003

Collision-induced absorption in dipolar molecule-homonuclear diatomic pairs

2000-2004Conference Proceedings
A. Brown and R.H. Tipping
in Weakly Interacting Molecular Pairs: Unconventional Absorbers of Radiation in the Atmosphere, Proceedings of NATO Advanced Research Workshop, edited by C. Camy-Peret and A.A. Vigasin (Kluwer, The Netherlands, 2003), 93-99.
Publication year: 2003

Full-dimensionality quantum calculations of acetylene/vinylidene isomerization

2000-2004Journal Article
S.Zou, J.M. Bowman, and A. Brown
J. Chem. Phys. 118 10012-10023 (2003).
Publication year: 2003

Normal-mode analysis without the Hessian: A driven molecular dynamics approach

2000-2004Journal Article
J.M. Bowman, X. Zhang, and A. Brown
J. Chem. Phys. 119,646-650 (2003).
Publication year: 2003

Spin-polarized hydrogen atoms from molecular photodissociation

2000-2004Journal Article
T.P. Rakitzis, P.C. Samatzis, R.L. Toomes, T.N. Kitsopolous, A. Brown, G.G. Balint-Kurti, O.S. Vasyutinskii, and J.A. Beswick
Science 300 1936-1938 (2003)
Publication year: 2003

Theoretical calculation of the translation-rotation collision-induced absorption in N2-N2, O2-O2, and N2-O2 pairs

2000-2004Journal Article
J. Boissoles, C. Boulet, R.H. Tipping, A. Brown, and Q. Ma
Journal of Quantitative Spectroscopy and Radiative Transfer 82,505-516 (2003).
Publication year: 2003

Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality

2000-2004Journal Article
A.B. McCoy, B.J. Braams, A. Brown, X. Huang, Z. Jin and J.M. Bowman
J. Phys. Chem. A 108, 4991-4994 (2004)
Publication year: 2004

Normal-mode analysis using the driven molecular dynamics method.II. An application to biological macromolecules

2000-2004Journal Article
M. Kaledin, A. Brown, A.L. Kaledin, and J.M. Bowman
J. Chem. Phys. 121, 5646-5653 (2004).
Publication year: 2004

Photodissociation of HCl and DCl: Polarization of atomic photofragments

2000-2004Journal Article
A. Brown, G.G. Balint-Kurti, and O.S. Vasyutinskii
J. Phys. Chem. A 108, 7790-7800 (2004). [Richard Bersohn Memorial Issue]
Publication year: 2004

Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach

2000-2004Journal Article
A. Brown, A.B. McCoy, B.J. Braams, Z. Jin and J.M. Bowman
J. Chem. Phys. 121, 4105-4116 (2004).
Publication year: 2004

Time-dependent wave packet calculations for reactive scattering and photodissociation

2000-2004Book Chapters
G.G. Balint-Kurti and A. Brown
in Theory of Chemical Reaction Dynamics, edited by A. Lagana and G. Lendvay (Kluwer Academic Publishers, Dordrecht, 2004), 145-189.
Publication year: 2004

Photodissociation of HI and DI: Polarization of atomic photofragments

2005-2009Journal Article
A. Brown
J. Chem. Phys. 122, 084301 (2005).
Publication year: 2005

Determination of the amplitudes and phases of the photofragmentation T matrix elements from experimental measurements

2005-2009Journal Article
G.G. Balint-Kurti, A. Brown, and O.S. Vasyutinskii
Physica Scripta 73, C76-C82 (2006).
Publication year: 2006

Driven molecular dynamics for normal modes of biomolecules without the Hessian, and beyond

2005-2009Book Chapters
M. Kaledin, A.L. Kaledin, A. Brown, and J.M. Bowman
in Normal Mode Analysis: Theory and Applications to Biological and Chemical Systems, edited by Q. Cui and I. Bahar, (CRC Press, 2006), pp.281-300.
Publication year: 2006

Photodissociation of HBr:I. Electronic structure, photodissociation dynamics, and vector correlation coefficients

2005-2009Journal Article
A.G. Smolin, O.S. Vasyutinskii, G.G. Balint-Kurti, and A. Brown
J. Phys. Chem. A 110, 5371-5378 (2006). [John C. Light Festschrift]
Publication year: 2006

Pulse shaping for optimal control of molecular processes

2005-2009Journal Article
T. Cheng and A. Brown
J. Chem. Phys. 124, 144109 (2006).
Publication year: 2006

Quantum computing with vibrational eigenstates: Pulse area theorem analysis

2005-2009Journal Article
T. Cheng and A. Brown
J. Chem. Phys. 124, 034111 (2006).
Publication year: 2006

Time-dependent wave packet studies of hydrogen halide dissociation: Polarization of atomic photofragments

2005-2009Book Chapters
A. Brown
in Vector Correlation and Alignment in Chemistry, edited by G.G. Balint-Kurti and M.P. de Miranda (CCP6, Daresbury, 2006), pp.73-78.
Publication year: 2006

Stimulated Raman adiabatic passage in molecules: The effects of background states

2005-2009Journal Article
T. Cheng, H. Darmawan, and A. Brown
Phys. Rev. A, 75, 013411 (2007).
Publication year: 2007

The photodissociation of hydrogen iodide: Is it adiabatic?

2005-2009Journal Article
A. Brown
Int. J. Quant. Chem. 107 2665-2671 (2007). [Special Issue on 11th European Workshop on Quantum systems in Chemistry and Physics (QSCP-11), St. Petersburg, Russia]
Publication year: 2007

Computational prediction of absorbance maxima for a structurally diverse series of engineered green fluorescent protein chromophores

2005-2009Journal Article
Q.K. Timerghazin, H. Carlson, C. Liang, R.E. Campbell, and A. Brown
J. Phys. Chem. B 112 2533-2541 (2008).
Publication year: 2008

Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH

2005-2009Journal Article
M. Schroeder, J.-L. Carreon-Macedo, and A. Brown
Phys. Chem. Chem. Phys. 10 850-856 (2008).
Publication year: 2008

Optimal control theory for manipulating molecular processes

2005-2009Review Article
G.G. Balint-Kurti, S. Zou, and A. Brown
Advances in Chemical Physics 138, 43-94 (2008).
Publication year: 2008

Photodissociation dynamics: Polarization of atomic photofragments

2005-2009Book Chapters
A. Brown, G.G. Balint-Kurti, and O.S. Vasyutinskii
in Atoms and Molecules in Laser and External Fields, edited by M. Mohan (Narosa Publishing House, New Dehli, 2008), pp.51-58.
Publication year: 2008

Ab initio electronic structure and direct dynamics simulations of CH3OCl

2005-2009Journal Article
S.Y.Y.Wong, P.-N. Roy, and A. Brown
Can. J. Chem. 87 1022-1029 (2009). [Ziegler special Issue]
Publication year: 2009

Generalized filtering of fields in optimal control theory: Application to symmetry filtering for quantum gate operations

2005-2009Journal Article
M. Schroeder and A. Brown
New J. Phys. 11 105031 (2009). [Quantum control special issue]
Publication year: 2009

Induced multiphoton adiabatic passage and coherent control of population in quantum systems with high energy transitions

2005-2009Journal Article
H.K. Avetissian, A. Brown, and G.F. Mkrtchian
Phys. Rev. A, 80 033413 (2009).
Publication year: 2009

Photophysical characterization of triazole substituted coumarin fluorophores

2005-2009Journal Article
J.A. Key, S. Koh, Q.K. Timerghazin, A. Brown, and C.W. Cairo
Dyes & Pigments, 82 196-203 (2009).
Publication year: 2009

Realization of the CNOT quantum gate operation in 6D ammonia using the OCT-MCTDH approach

2005-2009Journal Article
M. Schroeder and A. Brown
J. Chem. Phys. 131 034101 (2009).
Publication year: 2009

Determination of molecular vibrational energies using the ab initio semiclassical initial value representation: Application to formaldehyde

2010-2014Journal Article
S.Y.Y. Wong, D. Benoit, M. Lewerenz, A. Brown and P.-N. Roy
J. Chem. Phys., 134 094110 (2011).
Publication year: 2011

Effect of diatomic molecular properties on binary laser pulse optimizations of quantum gate operations

2010-2014Journal Article
R.R. Zaari and A. Brown
J. Chem. Phys., 135 044317 (2011).
Publication year: 2011

A complete quantum mechanical study of chlorine dissociation

2010-2014Journal Article
A.J. Johnsen, A.B. Alekseyev, G.G. Balint Kurti, M. Brouard, A. Brown, R.J. Buenker, E.K. Campbell, and D.B. Kokh
J. Chem. Phys. 136 164310 (2012).
Publication year: 2012

Deuterium Kinetic Isotope Effects on the Dissociation of a Protein-Fatty Acid Complex in the Gas Phase

2010-2014Journal Article
L. Liu, K. Michelsen, E. Kitova, P. Schnier, A. Brown, J. Klassen
J. Am. Chem. Soc. 134 5931-5937 (2012).
Publication year: 2012

Effect of Laser Pulse Shaping Parameters on the Fidelity of Quantum Logic Gates

2010-2014Journal Article
R.R. Zaari and A. Brown
J. Chem. Phys. 137 104306 (2012).
Publication year: 2012

Electronic polarization effects in the photodissociation of Cl2

2010-2014Journal Article
E.K. Campbell, A.B. Alekseyev, G.G. Balint-Kurti, M. Brouard, A. Brown, R.J. Buenker, R. Cireasa, A.J. Gilchrist, A.J. Johnsen, D.B. Kokh, S. Lucas, G.A.D. Ritchie, T.R. Sharples, and B. Winter
J. Chem. Phys. 136 164311 (2012).
Publication year: 2012

Nuclear quadrupole coupling constants for N2O: Experiment and Theory

2010-2014Journal Article
A. Brown and R.E. Wasylishen
J. Phys. Chem. A, 116 9769-9776 (2012)
Publication year: 2012

Substituted benzoxadiazoles as fluorogenic probes: A computational study of absorption and emission

2010-2014Journal Article
A. Brown, T.Y. Ngai, M.A. Barnes, J.A. Key and C.W. Cairo
J. Phys. Chem. A 116 46-54 (2012).
Publication year: 2012

The vibrationally mediated photodissociation of Cl2

2010-2014Journal Article
E.K. Campbell, A.B. Alekseyev, G.G. Balint-Kurti, M. Brouard, A. Brown, R.J. Buenker, A.J. Johnsen, D.B. Kokh, S. Lucas, and B. Winter
J. Chem. Phys. 137 124310 (2012).
Publication year: 2012

Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies

2010-2014Journal Article
E. Pradhan, J.-L. Carreon-Macedo, J.E. Cuervo, M. Schroeder, and A. Brown
J. Phys. Chem. A 117 6925-6931 (2013). [Joel M. Bowman Festschrift]
Publication year: 2013

Computational Study of the Excited State Properties of Modified RNA Nucleobases

2010-2014Journal Article
M. Gedik and A. Brown
J. Photochem. and Photobiol. A. 259 25-32 (2013).
Publication year: 2013

Controlled Growth of Dichlorogermanium Oligomers from Lewis Basic Hosts

2010-2014Journal Article
S. M. Ibrahim Al-Rafia, M. R. Momeni, R. McDonald, M. J. Ferguson, A. Brown and E. Rivard
Angewandte Chemie 52 6390-6395 (2013). (VIP article)
Publication year: 2013

Hyperfine Constants for Aluminum Hydride and Aluminum Deuteride

2010-2014Journal Article
A. Brown and R.E. Wasylishen
J. Mol. Spectrosc. 292 8--14 (2013).
Publication year: 2013

Stable Complexes of Parent Digermene: an Inorganic Analogue of Ethylene

2010-2014Journal Article
S. M. Ibrahim Al-Rafia, M. R. Momeni, M. J. Ferguson, R. McDonald, A. Brown and E. Rivard
Organometallics. 32 6658-6665 (2013).
Publication year: 2013

Accessing Zinc Monohydride Cations via Coordinative Interactions

2010-2014Journal Article
P.A. Lummis, M.R. Momeni, M.W. Lui, R. McDonald, M.J. Ferguson, M. Miskolzie, A. Brown and E. Rivard
Angewandte Chemie International Edition 53 9347-9351 (2014).
Publication year: 2014

Coaxing Solid State Phosphorescence from Tellurophenes

2010-2014Journal Article
G.He, W.Torres Delgado, D.J.Schatz, C.Merten, A.Mohammadpour, L.Mayr, M.J. Ferguson, R. McDonald, A. Brown, K. Shankar and E. Rivard
Angewandte Chemie International Edition 53 4587-4591 (2014).
Publication year: 2014

Probing Ground and Low-Lying Excited States for HIO2 Isomers

2010-2014Journal Article
G.L.C. de Souza and A. Brown
J. Chem. Phys. 141, 234303 (2014)
Publication year: 2014

Simulation of the Resonance Raman Spectrum For Uracil

2010-2014Journal Article
S. Sun and A. Brown
J. Phys. Chem. A 118 9228-9238 (2014).
Publication year: 2014

The Dynamics of Quantum Computing in Molecules

2010-2014Book Chapters
A. Brown and R.R. Zaari
in Molecular Quantum Dynamics: From Theory to Applications (Physical Chemistry in Action), edited by F. Gatti (Springer, Berlin, 2014), pp. 249-270.
Publication year: 2014

Two-photon absorption in fluorescent protein chromophores: TDDFT and CC2 results

2010-2014Journal Article
M. Salem and A. Brown
J. Chem. Theo. Comp. 10 3260-3269 (2014).
Publication year: 2014

Interplay of Donor-acceptor Interactions in Stabilizing Boron Nitride Compounds: Insights from Theory

2015-2019Journal Article
M.R. Momeni, L. Shulman, E. Rivard, and Alex Brown
Phys. Chem. Chem. Phys. 17, 16525-16535 (2015).
Publication year: 2015

Phosphorescence within benzotellurophenes and color tunable tellurophenes under ambient conditions

2015-2019Journal Article
G. He, B. D. Wiltshire, P. Choi, A. Savin, S. Sun, A. Mohammadpour, M. J. Ferguson, R. McDonald, S. Farsinezhad, A. Brown, K. Shankar and E. Rivard
Chem. Comm. 51, 5444-5447 (2015)
Publication year: 2015

Simulation of the Resonance Raman Spectra For 5-Halogenated (F, Cl, and Br) Uracils

2015-2019Journal Article
S. Sun and A. Brown
J. Phys. Chem. A, 119 (17), 3961-3971 (2015).
Publication year: 2015

Two-photon absorption of fluorescent protein chromophores incorporating non-canonical amino acids: TD-DFT screening and classical dynamics

2015-2019Journal Article
Mohammad Alaraby Salem and Alex Brown
Phys. Chem. Chem. Phys. 17, 25563-25571 (2015).
Publication year: 2015

A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols

2015-2019Journal Article
Gabriel L. C. de Souza, Leonardo M. F. de Oliveira, Rafael G. Vicari and Alex Brown
J. Mol. Model. 22, 100 (2016)
Publication year: 2016

Neural Network Exponential Fitting of a Potential Energy Surface with Multiple Minima: Application to HFCO

2015-2019Journal Article
Ekadashi Pradhan and Alex Brown
J. Mol. Spectrosc. 2016, in press.
Publication year: 2016

Prediction of two-photon absorption enhancement in red fluorescent protein chromophores made from non-canonical amino acids

2015-2019Journal Article
M. Alaraby Salem, I. Twelves, and Alex Brown
Phys. Chem. Chem. Phys. in press (2016)
Publication year: 2016

The Ground and Excited States of HBrO2 [HOOBr, HOBrO, and HBr(O)O] and HBrO3 (HOOOBr and HOOBrO) Isomers

2015-2019Journal Article
Gabriel L.C. de Souza and Alex Brown
Theor. Chem. Acc., 135(7), 1-13 (2016).
Publication year: 2016

Two Photon Absorption in Biological Molecules

2015-2019Book Chapters
M. Alaraby Salem, M. Gedik and A. Brown
Handbook of Computational Chemistry, ed. J. Leszczynski, pp.1-19 (2016)
Publication year: 2016

Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

2015-2019Journal Article
Ekadashi Pradhan and Alex Brown
J. Chem. Phys. 144, 174305 (2016)
Publication year: 2016