Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
Jacobson, Leif D, Bochevarov, Art D, Watson, Mark A, Hughes, Thomas F, Rinaldo, David, Ehrlich, Stephan, Steinbrecher, Thomas B, Vaitheeswaran, S, Philipp, Dean M, Halls, Mathew D, Friesner, Richard A
Published in Journal of chemical theory and computation (14.11.2017)
Published in Journal of chemical theory and computation (14.11.2017)
Get full text
Journal Article
Multiconformation, Density Functional Theory-Based pK a Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Bochevarov, Art D, Watson, Mark A, Greenwood, Jeremy R, Philipp, Dean M
Published in Journal of chemical theory and computation (13.12.2016)
Published in Journal of chemical theory and computation (13.12.2016)
Get full text
Journal Article
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Bochevarov, Art D., Harder, Edward, Hughes, Thomas F., Greenwood, Jeremy R., Braden, Dale A., Philipp, Dean M., Rinaldo, David, Halls, Mathew D., Zhang, Jing, Friesner, Richard A.
Published in International journal of quantum chemistry (15.09.2013)
Published in International journal of quantum chemistry (15.09.2013)
Get full text
Journal Article
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Bochevarov, Art D, Watson, Mark A, Greenwood, Jeremy R, Philipp, Dean M
Published in Journal of chemical theory and computation (13.12.2016)
Published in Journal of chemical theory and computation (13.12.2016)
Get full text
Journal Article
Generation of Tautomers Using Micro-p Ka's
Watson, Mark A, Yu, Haoyu S, Bochevarov, Art D
Published in Journal of chemical information and modeling (24.06.2019)
Published in Journal of chemical information and modeling (24.06.2019)
Get full text
Journal Article
Generation of Tautomers Using Micro-p K a 's
Watson, Mark A, Yu, Haoyu S, Bochevarov, Art D
Published in Journal of chemical information and modeling (24.06.2019)
Published in Journal of chemical information and modeling (24.06.2019)
Get full text
Journal Article
Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.
Published in The Journal of chemical physics (07.08.2024)
Published in The Journal of chemical physics (07.08.2024)
Get full text
Journal Article
Quantum chemical pKa prediction for complex organic molecules
Philipp, Dean M., Watson, Mark A., Yu, Haoyu S., Steinbrecher, Thomas B., Bochevarov, Art D.
Published in International journal of quantum chemistry (15.06.2018)
Published in International journal of quantum chemistry (15.06.2018)
Get full text
Journal Article
Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations
Li, Guangqi, Rudshteyn, Benjamin, Shee, James, Weber, John L, Coskun, Dilek, Bochevarov, Art D, Friesner, Richard A
Published in Journal of chemical theory and computation (14.04.2020)
Published in Journal of chemical theory and computation (14.04.2020)
Get full text
Journal Article
Generation of Tautomers Using Micro-pKa's
Watson, Mark A, Yu, Haoyu S, Bochevarov, Art D
Published in Journal of chemical information and modeling (24.06.2019)
Published in Journal of chemical information and modeling (24.06.2019)
Get full text
Journal Article
Quantum chemical prediction for complex organic molecules
Philipp, Dean M., Watson, Mark A., Yu, Haoyu S., Steinbrecher, Thomas B., Bochevarov, Art D.
Published in International journal of quantum chemistry (15.06.2018)
Published in International journal of quantum chemistry (15.06.2018)
Get full text
Journal Article