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HANSON-HEINE, MAGNUS W. D., HUSSEINI, FOUAD S., HIRST, JONATHAN D. and BESLEY, NICHOLAS A., 2016. Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 12(4), 1905-1918
ROPER, IAN P. E. and BESLEY, NICHOLAS A., 2016. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes JOURNAL OF CHEMICAL PHYSICS. 144(11),
SHAO, YIHAN, GAN, ZHENGTING, EPIFANOVSKY, EVGENY, GILBERT, ANDREW T. B., WORMIT, MICHAEL, KUSSMANN, JOERG, LANGE, ADRIAN W., BEHN, ANDREW, DENG, JIA, FENG, XINTIAN, GHOSH, DEBASHREE, GOLDEY, MATTHEW, HORN, PAUL R., JACOBSON, LEIF D., KALIMAN, ILYA, KHALIULLIN, RUSTAM Z., KUS, TOMASZ, LANDAU, ARIE, LIU, JIE, PROYNOV, EMIL I., RHEE, YOUNG MIN, RICHARD, RYAN M., ROHRDANZ, MARY A., STEELE, RYAN P., SUNDSTROM, ERIC J., WOODCOCK, H. LEE, III, ZIMMERMAN, PAUL M., ZUEV, DMITRY, ALBRECHT, BEN, ALGUIRE, ETHAN, AUSTIN, BRIAN, BERAN, GREGORY J. O., BERNARD, YVES A., BERQUIST, ERIC, BRANDHORST, KAI, BRAVAYA, KSENIA B., BROWN, SHAWN T., CASANOVA, DAVID, CHANG, CHUN-MIN, CHEN, YUNQING, CHIEN, SIU HUNG, CLOSSER, KRISTINA D., CRITTENDEN, DEBORAH L., DIEDENHOFEN, MICHAEL, DISTASIO, ROBERT A., JR., DO, HAINAM, DUTOI, ANTHONY D., EDGAR, RICHARD G., FATEHI, SHERVIN, FUSTI-MOLNAR, LASZLO, GHYSELS, AN, GOLUBEVA-ZADOROZHNAYA, ANNA, GOMES, JOSEPH, HANSON-HEINE, MAGNUS W. D., HARBACH, PHILIPP H. P., HAUSER, ANDREAS W., HOHENSTEIN, EDWARD G., HOLDEN, ZACHARY C., JAGAU, THOMAS-C., JI, HYUNJUN, KADUK, BENJAMIN, KHISTYAEV, KIRILL, KIM, JAEHOON, KIM, JIHAN, KING, ROLLIN A., KLUNZINGER, PHIL, KOSENKOV, DMYTRO, KOWALCZYK, TIM, KRAUTER, CAROLINE M., LAO, KA UN, LAURENT, ADELE D., LAWLER, KEITH V., LEVCHENKO, SERGEY V., LIN, CHING YEH, LIU, FENGLAI, LIVSHITS, ESTER, LOCHAN, ROHINI C., LUENSER, ARNE, MANOHAR, PRASHANT, MANZER, SAMUEL F., MAO, SHAN-PING, MARDIROSSIAN, NARBE, MARENICH, ALEKSANDR V., MAURER, SIMON A., MAYHALL, NICHOLAS J., NEUSCAMMAN, ERIC, OANA, C. MELANIA, OLIVARES-AMAYA, ROBERTO, O'NEILL, DARRAGH P., PARKHILL, JOHN A., PERRINE, TRILISA M., PEVERATI, ROBERTO, PROCIUK, ALEXANDER, REHN, DIRK R., ROSTA, EDINA, RUSS, NICHOLAS J., SHARADA, SHAAMA M., SHARMA, SANDEEP, SMALL, DAVID W., SODT, ALEXANDER, STEIN, TAMAR, STUECK, DAVID, SU, YU-CHUAN, THOM, ALEX J. W., TSUCHIMOCHI, TAKASHI, VANOVSCHI, VITALII, VOGT, LESLIE, VYDROV, OLEG, WANG, TAO, WATSON, MARK A., WENZEL, JAN, WHITE, ALEC, WILLIAMS, CHRISTOPHER F., YANG, JUN, YEGANEH, SINA, YOST, SHANE R., YOU, ZHI-QIANG, ZHANG, IGOR YING, ZHANG, XING, ZHAO, YAN, BROOKS, BERNARD R., CHAN, GARNET K. L., CHIPMAN, DANIEL M., CRAMER, CHRISTOPHER J., GODDARD, WILLIAM A., III, GORDON, MARK S., HEHRE, WARREN J., KLAMT, ANDREAS, SCHAEFER, HENRY F., III, SCHMIDT, MICHAEL W., SHERRILL, C. DAVID, TRUHLAR, DONALD G., WARSHEL, ARIEH, XU, XIN, ASPURU-GUZIK, ALAN, BAER, ROI, BELL, ALEXIS T., BESLEY, NICHOLAS A., CHAI, JENG-DA, DREUW, ANDREAS, DUNIETZ, BARRY D., FURLANI, THOMAS R., GWALTNEY, STEVEN R., HSU, CHAO-PING, JUNG, YOUSUNG, KONG, JING, LAMBRECHT, DANIEL S., LIANG, WANZHEN, OCHSENFELD, CHRISTIAN, RASSOLOV, VITALY A., SLIPCHENKO, LYUDMILA V., SUBOTNIK, JOSEPH E., VAN VOORHIS, TROY, HERBERT, JOHN M., KRYLOV, ANNA I., GILL, PETER M. W. and HEAD-GORDON, MARTIN, 2015. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package MOLECULAR PHYSICS. 113(2), 184-215
ERSHOVA, OLGA V., KLOS, JACEK, BESLEY, NICHOLAS A. and WRIGHT, TIMOTHY G., 2015. Interaction of the NO 3p pi (C-2 Pi) Rydberg state with RG (RG = Ne, Kr, and Xe): Potential energy surfaces and spectroscopy JOURNAL OF CHEMICAL PHYSICS. 142(3), 034311
SOLOMATINA, A I, KRUPENYA, D V, GURZHIY, V V, ZLATKIN, I, PUSHKAREV, A P, BOCHKAREV, M N, BESLEY, N A, BICHOUTSKAIA, E and TUNIK, S P, 2015. Cyclometallated platinum(ii) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs. Dalton transactions (Cambridge, England : 2003). 44(16), 7152-62
DO, HAINAM and BESLEY, NICHOLAS A., 2015. Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 17(5), 3898-3908
SOLOMATINA, A. I., KRUPENYA, D. V., GURZHIY, V. V., ZLATKIN, I., PUSHKAREV, A. P., BOCHKAREV, M. N., BESLEY, N. A., BICHOUTSKAIA, E. and TUNIK, S. P., 2015. Cyclometallated platinum(II) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs DALTON TRANSACTIONS. 44(16), 7152-7162
HANSON-HEINE, MAGNUS W. D., WRIGLESWORTH, ALISDAIR, UROOS, MALIHA, CALLADINE, JAMES A., MURPHY, THOMAS S., HAMILTON, MICHELLE, CLARK, IAN P., TOWRIE, MICHAEL, DOWDEN, JAMES, BESLEY, NICHOLAS A. and GEORGE, MICHAEL W., 2015. Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins JOURNAL OF CHEMICAL PHYSICS. 142(15),
BRIGGS, EDWARD A. and BESLEY, NICHOLAS A., 2015. Density Functional Theory Based Analysis of Photoinduced Electron Transfer in a Triazacryptand Based K+ Sensor JOURNAL OF PHYSICAL CHEMISTRY A. 119(12), 2902-2907
KOROLKOV, VLADIMIR V., SVATEK, SIMON A., SUMMERFIELD, ALEX, KERFOOTT, JAMES, YANG, LIXU, TANIGUCHI, TAKASHI, WATANABE, KENJI, CHAMPNESS, NEIL R., BESLEY, NICHOLAS A. and BETON, PETER H., 2015. van der Waals-Induced Chromatic Shifts in Hydrogen-Bonded Two-Dimensional Porphyrin Arrays on Boron Nitride ACS NANO. 9(10), 10347-10355
JIAO, LIJUAN, YU, CHANGJIANG, WANG, JUN, BRIGGS, EDWARD A., BESLEY, NICHOLAS A., ROBINSON, DAVID, RUEDAS-RAMA, MARIA J., ORTE, ANGEL, CROVETTO, LUIS, TALAVERA, EVA M., ALVAREZ-PEZ, JOSE M., VAN DER AUWERAER, MARK and BOENS, NOEL, 2015. Unusual spectroscopic and photophysical properties of meso-tert-butylBODIPY in comparison to related alkylated BODIPY dyes RSC Advances. 5(109), 89375-89388
JEFFS, JAY, BESLEY, NICHOLAS A., STACE, ANTHONY J., SARMA, GAUTAM, CUNNINGHAM, ETHAN M., BOATWRIGHT, ADRIAN, YANG, SHENGFU and ELLIS, ANDREW M., 2015. Metastable Aluminum Atoms Floating on the Surface of Helium Nanodroplets PHYSICAL REVIEW LETTERS. 114(23),
HANSON-HEINE, MAGNUS W. D. and BESLEY, NICHOLAS A., 2015. Spectroscopic and structural analysis of mixed carbon dioxide and fluorinated methane clusters CHEMICAL PHYSICS LETTERS. 638, 191-195
WADEY, JACK D. and BESLEY, NICHOLAS A., 2014. Quantum Chemical Calculations of X-ray Emission Spectroscopy JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 10(10), 4557-4564
WADEY, JACK D. and BESLEY, NICHOLAS A., 2014. The structure and bonding of mixed component radical cation clusters CHEMICAL PHYSICS LETTERS. 601, 110-115
SUMMERS, PETER A., DAWSON, JOE, GHIOTTO, FABIO, HANSON-HEINE, MAGNUS W. D., VUONG, KHUONG Q., DAVIES, E. STEPHEN, SUN, XUE-Z, BESLEY, NICHOLAS A., MCMASTER, JONATHAN, GEORGE, MICHAEL W. and SCHROEDER, MARTIN, 2014. Photochemical Dihydrogen Production Using an Analogue of the Active Site of [NiFe] Hydrogenase INORGANIC CHEMISTRY. 53(9), 4430-4439
BRIGGS, EDWARD A. and BESLEY, NICHOLAS A., 2014. Modelling excited states of weakly bound complexes with density functional theory PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16(28), 14455-14462
HANSON-HEINE MWD, GEORGE MW and BESLEY NA, 2013. Calculating excited state properties using Kohn-Sham density functional theory. The Journal of chemical physics. 138(6), 064101
CAPANO, G., PENFOLD, T. J., BESLEY, N. A., MILNE, C. J., REINHARD, M., RITTMANN-FRANK, H., GLATZEL, P., ABELA, R., ROTHLISBERGER, U., CHERGUI, M. and TAVERNELLI, I., 2013. The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+) CHEMICAL PHYSICS LETTERS. 580, 179-184
DO H and BESLEY NA, 2013. Proton transfer or hemibonding? The structure and stability of radical cation clusters. Physical chemistry chemical physics : PCCP. 15(38), 16214-9
DO H, DEETH RJ and BESLEY NA, 2013. Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. The journal of physical chemistry. B. 117(27), 8105-12
ERSHOVA OV, K?OS J, HARRIS JP, GARDNER AM, TAMé-REYES VM, ANDREJEVA A, ALEXANDER MH, BESLEY NA and WRIGHT TG, 2013. Interaction of the NO 3pπ Rydberg state with Ar: potential energy surfaces and spectroscopy. The Journal of chemical physics. 138(21), 214313
DO H and BESLEY NA, 2013. Structure and bonding in ionized water clusters. The journal of physical chemistry. A. 117(25), 5385-91
BRIGGS EA, BESLEY NA and ROBINSON D, 2013. QM/MM excited state molecular dynamics and fluorescence spectroscopy of BODIPY. The journal of physical chemistry. A. 117(12), 2644-50
HANSON-HEINE, MWD, GEORGE, MW and BESLEY, NA, 2012. Rapid anharmonic vibrational corrections derived from partial hessian analysis Journal Of Chemical Physics. 136(22), 224102