Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 50 of 115

1.

Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory.

Zhang Y, Bergmann U, Schoenlein R, Khalil M, Govind N.

J Chem Phys. 2019 Oct 14;151(14):144114. doi: 10.1063/1.5111141.

PMID:
31615256
2.

Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity.

March AM, Doumy G, Andersen A, Al Haddad A, Kumagai Y, Tu MF, Bang J, Bostedt C, Uhlig J, Nascimento DR, Assefa TA, Németh Z, Vankó G, Gawelda W, Govind N, Young L.

J Chem Phys. 2019 Oct 14;151(14):144306. doi: 10.1063/1.5117318.

PMID:
31615248
3.

Sedation versus general anaesthesia for provision of dental treatment to patients younger than 18 years.

Govind N.

J Perioper Pract. 2019 Oct;29(10):319-320. doi: 10.1177/1750458919846079. No abstract available.

PMID:
31570050
4.

Impact of the combined presence of erosions and ACPA on rheumatoid arthritis disease activity over time: results from the METEOR registry.

Bergstra SA, Couto MC, Govind N, Chopra A, Salomon Escoto K, Murphy E, Huizinga TW, Allaart CF.

RMD Open. 2019 Jul 30;5(2):e000969. doi: 10.1136/rmdopen-2019-000969. eCollection 2019.

5.

Home versus in-patient treatment for deep vein thrombosis.

Govind N.

Br J Community Nurs. 2019 Aug 2;24(8):397-398. doi: 10.12968/bjcn.2019.24.8.397. No abstract available.

PMID:
31369315
6.

The impact of spatiotemporal patterns of land use land cover and land surface temperature on an urban cool island: a case study of Bengaluru.

Govind NR, Ramesh H.

Environ Monit Assess. 2019 Apr 16;191(5):283. doi: 10.1007/s10661-019-7440-1.

PMID:
30997556
7.

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics.

Ghosh S, Asher JC, Gagliardi L, Cramer CJ, Govind N.

J Chem Phys. 2019 Mar 14;150(10):104103. doi: 10.1063/1.5061746.

PMID:
30876354
8.

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries.

Colby SM, Thomas DG, Nuñez JR, Baxter DJ, Glaesemann KR, Brown JM, Pirrung MA, Govind N, Teeguarden JG, Metz TO, Renslow RS.

Anal Chem. 2019 Apr 2;91(7):4346-4356. doi: 10.1021/acs.analchem.8b04567. Epub 2019 Mar 6.

PMID:
30741529
9.

Acupuncture for the prevention of episodic migraine.

Govind N.

Res Nurs Health. 2019 Feb;42(1):87-88. doi: 10.1002/nur.21933. Review. No abstract available.

PMID:
30730045
10.

HLA-DRB1 Amino Acid Positions and Residues Associated with Antibody-positive Rheumatoid Arthritis in Black South Africans.

Govind N, Reynolds RJ, Hodkinson B, Ickinger C, Ramsay M, Bridges SL Jr, Tikly M.

J Rheumatol. 2019 Feb;46(2):138-144. doi: 10.3899/jrheum.180107. Epub 2018 Nov 1.

PMID:
30385709
11.

An automated framework for NMR chemical shift calculations of small organic molecules.

Yesiltepe Y, Nuñez JR, Colby SM, Thomas DG, Borkum MI, Reardon PN, Washton NM, Metz TO, Teeguarden JG, Govind N, Renslow RS.

J Cheminform. 2018 Oct 26;10(1):52. doi: 10.1186/s13321-018-0305-8.

12.

Family Therapy for Autism Spectrum Disorders.

Govind N.

Issues Ment Health Nurs. 2018 Oct;39(10):908-909. doi: 10.1080/01612840.2018.1507597. Epub 2018 Oct 23. Review. No abstract available.

PMID:
30351980
13.

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na.

Galib M, Schenter GK, Mundy CJ, Govind N, Fulton JL.

J Chem Phys. 2018 Sep 28;149(12):124503. doi: 10.1063/1.5024568.

PMID:
30278664
14.

Antioxidant Supplements to Prevent Age-Related Macular Degeneration.

Govind N.

Am J Nurs. 2018 Oct;118(10):21. doi: 10.1097/01.NAJ.0000546374.28185.66.

PMID:
30260882
15.

Time Domain Simulations of Single Molecule Raman Scattering.

Aprà E, Bhattarai A, Crampton KT, Bylaska EJ, Govind N, Hess WP, El-Khoury PZ.

J Phys Chem A. 2018 Sep 20;122(37):7437-7442. doi: 10.1021/acs.jpca.8b05912. Epub 2018 Sep 5.

PMID:
30148635
16.

Inequity in access to bDMARD care and how it influences disease outcomes across countries worldwide: results from the METEOR-registry.

Bergstra SA, Branco JC, Vega-Morales D, Salomon-Escoto K, Govind N, Allaart CF, Landewé RBM.

Ann Rheum Dis. 2018 Oct;77(10):1413-1420. doi: 10.1136/annrheumdis-2018-213289. Epub 2018 Jul 6.

PMID:
29980576
17.

Sex-associated Treatment Differences and Their Outcomes in Rheumatoid Arthritis: Results from the METEOR Register.

Bergstra SA, Allaart CF, Ramiro S, Chopra A, Govind N, Silva C, Murphy EA, Landewé RBM.

J Rheumatol. 2018 Oct;45(10):1361-1366. doi: 10.3899/jrheum.171176. Epub 2018 Jun 15.

PMID:
29907672
18.

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths.

Ross M, Andersen A, Fox ZW, Zhang Y, Hong K, Lee JH, Cordones A, March AM, Doumy G, Southworth SH, Marcus MA, Schoenlein RW, Mukamel S, Govind N, Khalil M.

J Phys Chem B. 2018 May 17;122(19):5075-5086. doi: 10.1021/acs.jpcb.7b12532. Epub 2018 May 9.

PMID:
29613798
19.

Hypertonic salt solution for perioperative fluid management.

Govind N.

J Perioper Pract. 2018 Apr;28(4):70-71. doi: 10.1177/1750458918762334. No abstract available.

PMID:
29611792
20.

Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions.

Kanzler CR, Lian P, Trainer EL, Yang X, Govind N, Parks JM, Graham AM.

Environ Sci Process Impacts. 2018 Apr 25;20(4):584-594. doi: 10.1039/c7em00533d.

PMID:
29388993
21.

Supersaturated calcium carbonate solutions are classical.

Henzler K, Fetisov EO, Galib M, Baer MD, Legg BA, Borca C, Xto JM, Pin S, Fulton JL, Schenter GK, Govind N, Siepmann JI, Mundy CJ, Huthwelker T, De Yoreo JJ.

Sci Adv. 2018 Jan 26;4(1):eaao6283. doi: 10.1126/sciadv.aao6283. eCollection 2018 Jan.

22.

Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise's Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-).

Hou GL, Govind N, Xantheas SS, Wang XB.

J Phys Chem A. 2018 Feb 8;122(5):1209-1214. doi: 10.1021/acs.jpca.7b10808. Epub 2018 Jan 29.

PMID:
29338224
23.

Evaluation of the joint distribution at disease presentation of patients with rheumatoid arthritis: a large study across continents.

Bergstra SA, Chopra A, Saluja M, Vega-Morales D, Govind N, Huizinga TWJ, van der Helm-van Mil A.

RMD Open. 2017 Dec 10;3(2):e000568. doi: 10.1136/rmdopen-2017-000568. eCollection 2017.

24.

Similar short-term clinical response to high-dose versus low-dose methotrexate in monotherapy and combination therapy in patients with rheumatoid arthritis.

Bergstra SA, Allaart CF, van den Berg R, Chopra A, Govind N, Huizinga TWJ, Landewe RBM.

Arthritis Res Ther. 2017 Nov 22;19(1):258. doi: 10.1186/s13075-017-1468-9.

25.

X-ray circular dichroism signals: a unique probe of local molecular chirality.

Zhang Y, Rouxel JR, Autschbach J, Govind N, Mukamel S.

Chem Sci. 2017 Sep 1;8(9):5969-5978. doi: 10.1039/c7sc01347g. Epub 2017 Jun 26.

26.

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory.

Bowman DN, Asher JC, Fischer SA, Cramer CJ, Govind N.

Phys Chem Chem Phys. 2017 Oct 18;19(40):27452-27462. doi: 10.1039/c7cp04567k.

PMID:
28975162
27.

Measuring the impact of a 'point of view' disability simulation on nursing students' empathy using the Comprehensive State Empathy Scale.

Levett-Jones T, Lapkin S, Govind N, Pich J, Hoffman K, Jeong SY, Norton CA, Noble D, Maclellan L, Robinson-Reilly M, Everson N.

Nurse Educ Today. 2017 Dec;59:75-81. doi: 10.1016/j.nedt.2017.09.007. Epub 2017 Sep 20.

PMID:
28957727
28.

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians.

Ghosh S, Andersen A, Gagliardi L, Cramer CJ, Govind N.

J Chem Theory Comput. 2017 Sep 12;13(9):4410-4420. doi: 10.1021/acs.jctc.7b00618. Epub 2017 Sep 1.

PMID:
28813603
29.

Correction to "Magnetic Ordering in Gold Nanoclusters".

Agrachev M, Antonello S, Dainese T, Ruzzi M, Zoleo A, Aprà E, Govind N, Fortunelli A, Sementa L, Maran F.

ACS Omega. 2017 Jul 13;2(7):3595. doi: 10.1021/acsomega.7b00895. eCollection 2017 Jul 31.

30.

Magnetic Ordering in Gold Nanoclusters.

Agrachev M, Antonello S, Dainese T, Ruzzi M, Zoleo A, Aprà E, Govind N, Fortunelli A, Sementa L, Maran F.

ACS Omega. 2017 Jun 12;2(6):2607-2617. doi: 10.1021/acsomega.7b00472. eCollection 2017 Jun 30. Erratum in: ACS Omega. 2017 Jul 13;2(7):3595.

31.

Structural Elucidation of cis/trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry.

Zheng X, Renslow RS, Makola MM, Webb IK, Deng L, Thomas DG, Govind N, Ibrahim YM, Kabanda MM, Dubery IA, Heyman HM, Smith RD, Madala NE, Baker ES.

J Phys Chem Lett. 2017 Apr 6;8(7):1381-1388. doi: 10.1021/acs.jpclett.6b03015. Epub 2017 Mar 15.

32.

Revisiting the hydration structure of aqueous Na.

Galib M, Baer MD, Skinner LB, Mundy CJ, Huthwelker T, Schenter GK, Benmore CJ, Govind N, Fulton JL.

J Chem Phys. 2017 Feb 28;146(8):084504. doi: 10.1063/1.4975608.

PMID:
28249415
33.

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations.

Fischer SA, Aprà E, Govind N, Hess WP, El-Khoury PZ.

J Phys Chem A. 2017 Feb 16;121(6):1344-1350. doi: 10.1021/acs.jpca.6b12156. Epub 2017 Feb 7.

PMID:
28117998
34.

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.

Peng B, Govind N, Aprà E, Klemm M, Hammond JR, Kowalski K.

J Phys Chem A. 2017 Feb 16;121(6):1328-1335. doi: 10.1021/acs.jpca.6b10874. Epub 2017 Feb 3.

PMID:
28102672
35.

Effect of doping and chemical ordering on the optoelectronic properties of complex oxides: Fe2O3-V2O3 solid solutions and hetero-structures.

Nayyar IH, Chamberlin SE, Kaspar TC, Govind N, Chambers SA, Sushko PV.

Phys Chem Chem Phys. 2017 Jan 4;19(2):1097-1107. doi: 10.1039/c6cp06087k.

PMID:
27942648
36.

Pitfalls in the assessment of smoking status detected in a cohort of South African RA patients.

Govind N, Ally MM, Tikly M, Anderson R, Hodkinson B, Meyer PW.

Rheumatol Int. 2016 Oct;36(10):1365-9. doi: 10.1007/s00296-016-3527-y. Epub 2016 Jul 8.

PMID:
27393331
37.

Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine.

Fischer SA, Cramer CJ, Govind N.

J Phys Chem Lett. 2016 Apr 7;7(7):1387-91. doi: 10.1021/acs.jpclett.6b00282. Epub 2016 Mar 28.

PMID:
27007445
38.

Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg.

Nandipati G, Govind N, Andersen A, Rohatgi A.

J Phys Condens Matter. 2016 Apr 20;28(15):155001. doi: 10.1088/0953-8984/28/15/155001. Epub 2016 Mar 16.

PMID:
26982368
39.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT.

Brabec J, Lin L, Shao M, Govind N, Yang C, Saad Y, Ng EG.

J Chem Theory Comput. 2015 Nov 10;11(11):5197-208.

40.

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments.

Ueltschi TW, Fischer SA, Aprà E, Tarnovsky AN, Govind N, El-Khoury PZ, Hess WP.

J Phys Chem A. 2016 Feb 4;120(4):556-61. doi: 10.1021/acs.jpca.5b11710. Epub 2016 Jan 21.

PMID:
26752240
41.

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

Zhang Y, Mukamel S, Khalil M, Govind N.

J Chem Theory Comput. 2015 Dec 8;11(12):5804-9. doi: 10.1021/acs.jctc.5b00763. Epub 2015 Nov 19.

PMID:
26588191
42.

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States.

Tussupbayev S, Govind N, Lopata K, Cramer CJ.

J Chem Theory Comput. 2015 Mar 10;11(3):1102-9. doi: 10.1021/ct500763y. Epub 2015 Feb 5.

PMID:
26579760
43.

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory.

Fischer SA, Cramer CJ, Govind N.

J Chem Theory Comput. 2015 Sep 8;11(9):4294-303. doi: 10.1021/acs.jctc.5b00473. Epub 2015 Aug 25.

PMID:
26575924
44.

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited.

Moore B 2nd, Sun H, Govind N, Kowalski K, Autschbach J.

J Chem Theory Comput. 2015 Jul 14;11(7):3305-20. doi: 10.1021/acs.jctc.5b00335. Epub 2015 Jun 17.

PMID:
26575765
45.

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems.

Li G, Govind N, Ratner MA, Cramer CJ, Gagliardi L.

J Phys Chem Lett. 2015 Dec 17;6(24):4889-97. doi: 10.1021/acs.jpclett.5b02154. Epub 2015 Nov 25.

PMID:
26554424
46.

Highly Selective Colorimetric and Luminescence Response of a Square-Planar Platinum(II) Terpyridyl Complex to Aqueous TcO4(-).

Chatterjee S, Norton AE, Edwards MK, Peterson JM, Taylor SD, Bryan SA, Andersen A, Govind N, Albrecht-Schmitt TE, Connick WB, Levitskaia TG.

Inorg Chem. 2015 Oct 19;54(20):9914-23. doi: 10.1021/acs.inorgchem.5b01664. Epub 2015 Oct 8.

PMID:
26447785
47.

The role of cytosine methylation on charge transport through a DNA strand.

Qi J, Govind N, Anantram MP.

J Chem Phys. 2015 Sep 7;143(9):094306. doi: 10.1063/1.4929909.

PMID:
26342369
48.

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study.

Fischer SA, Ueltschi TW, El-Khoury PZ, Mifflin AL, Hess WP, Wang HF, Cramer CJ, Govind N.

J Phys Chem B. 2016 Mar 3;120(8):1429-36. doi: 10.1021/acs.jpcb.5b03323. Epub 2015 Aug 14.

PMID:
26222601
49.

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al(3+)·(H2O)6, and Aqueous Al(OH)4(-).

Fulton JL, Govind N, Huthwelker T, Bylaska EJ, Vjunov A, Pin S, Smurthwaite TD.

J Phys Chem B. 2015 Jul 2;119(26):8380-8. doi: 10.1021/jp511602n. Epub 2015 Jun 17.

PMID:
26036606
50.

Electron ionization mass spectrum of tellurium hexafluoride.

Clark RA, McNamara BK, Barinaga CJ, Peterson JM, Govind N, Andersen A, Abrecht DG, Schwantes JM, Ballou NE.

Inorg Chem. 2015 May 18;54(10):4821-6. doi: 10.1021/acs.inorgchem.5b00342. Epub 2015 May 1.

PMID:
25932569

Supplemental Content

Loading ...
Support Center